@article { ISI:000232871700013, title = {Magnetic and processability studies of nitrile rubber vulcanisates containing barium ferrite and carbon black}, journal = {Indian Journal of Chemical Technology}, volume = {12}, number = {5}, year = {2005}, month = {SEP}, pages = {582-587}, publisher = {NATL INST SCIENCE COMMUNICATION}, type = {Article}, address = {DR K S KRISHNAN MARG, NEW DELHI 110 012, INDIA}, abstract = {

Fine particles of barium ferrite (BaFe12O19) belonging to the M-type hexagonal ferrites were prepared by the conventional ceramic techniques. They were incorporated into a nitrile rubber matrix according to a specific recipe for various loadings to produce rubber ferrite composites (RFC)The percolation threshold is not reached for a maximum loading of 130 phr (parts per hundred rubber). Here in this paper, the magnetic properties and processability of the nitrile rubber based RFCs containing barium ferrite (BaF) and HAF carbon black is reported. The magnetic properties of the ceramic ferrite and these rubber ferrite composites were evaluated and it was found that the coercivity values of RFCs were less than that of the ceramic BaF, but remained constant with the loading of both the ferrite filler and carbon black. However, other properties like saturation magnetization and magnetic remanence increased with the loading of ferrite filler.

}, keywords = {barium ferrite, carbon black, Magnetic materials, nitrile rubber, rubber ferrite composites}, issn = {0971-457X}, author = {Soloman, M. A. and Kurian, P. and Anantharaman, Maliemadom R. and Joy, Pattayil Alias} } @conference { ISI:000227460600023, title = {Magnetic properties of nanosized ferrite powders synthesized by microwave-hydrothermal method}, booktitle = {Ninth International Conference on Ferrites (ICF-9)}, year = {2005}, note = {9th International Conference on Ferrites (ICF-9), San Francisco, CA, AUG 22-27, 2004}, month = {AUG}, pages = {143-148}, publisher = {Amer Ceramic Soc, 735 Ceramic Place, Westerville, OH 43081-8720 USA}, organization = {Amer Ceramic Soc, 735 Ceramic Place, Westerville, OH 43081-8720 USA}, address = {San Francisco, CA}, abstract = {

Nanosized powders of Fe3O4 and MgFe2O4 are synthesized by microwave-hydrothermal (MH) method. The ferrite powders thus obtained are characterized by powder X-ray diffraction, Mossbauer spectroscopy, scanning and transmission electron microscopies, vibrating sample magnetometer and AC magnetic susceptibility studies. Stoichiometric, nanosized (similar to 34 nm) Fe3O4 particles, having cubic symmetry with a(0) approximate to 8.39 angstrom, are obtained when molar ratio of Fe/NaOH used for the synthesis is 0.133. On the other hand, non-stoichiometric Fe3O4 is obtained when Fe/NaOH molar ratio is increased to 0.4. Though the powder XRD patterns of both stoichiometric and non-stoichiometric Fe3O4 are identical, Mossbauer spectroscopic studies showed different features in terms of asymmetry, intensity, isomer shift, etc. Saturation magnetization, M-s = 70 emu/g and coercivity, H-c = 178 Oe, at room temperature, are obtained for stoichiometric Fe3O4 powders. In the case of MgFe2O4, spherical, nanosized (similar to 3 nm) powders with cubic symmetry (a(0) approximate to 8.30 angstrom) and having very narrow size distribution are obtained under the MH conditions. The temperature and field dependent magnetic measurements on MgFe2O4 powders confirmed the existence of superparamagnetic state in this material with a superparamagnetic blocking temperature of 38 K below which typical magnetic hysteresis behaviour is observed.

}, isbn = {1-57498-218-4}, author = {Khollam, Y. B. and Dhage, S. R. and Verma, S. and Potdar, H. S. and Deshpande, S. B. and Joy, Pattayil Alias and Date, Sadgopal K.}, editor = {Soohoo, R. F.} } @article { ISI:000230890100064, title = {Magnetic properties of the self-doped lanthanum manganites La1-xMnO3}, journal = {Physical Review B}, volume = {72}, number = {2}, year = {2005}, month = {JUL}, pages = {024405}, publisher = {AMERICAN PHYSICAL SOC}, address = {ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA}, abstract = {

The magnetic properties of different compositions in the self-doped lanthanum manganites, La1-xMnO3, have been studied by ac susceptibility and dc magnetization measurements in the temperature range 10-300 K. All compositions with x \< 0.125 show an anomalous decrease in the ac susceptibility and zero field cooled (ZFC) dc magnetization at low temperatures, below the ferromagnetic ordering temperature. The temperature below which this anomalous behavior is observed, T-a, varies with the degree of La vacancy in the series where the Mn4+ concentration decreases with increasing x. Moreover, T-a varies with the Mn4+ content for a given composition. However, in both cases, this temperature levels off when the concentration of Mn4+ is above 23\%. The magnetic-transition-like feature broadens and shifts to further lower temperatures with increasing magnetic fields and vanishes when measured above a certain field. A small but drastic increase in the coercivity is observed below T-a. There is a direct correlation between the shapes of the curves of the inverse of the coercivity as a function of temperature and ac susceptibility, indicating the influence of magnetic anisotropy on the characteristics of the ac susceptibility and zero field cooled magnetization curves of the self-doped compounds. The direct correlation between the changes in the coercivity and ac susceptibility as well as ZFC magnetization when measured at low magnetic fields give evidence to the role of domain wall pinning effects, which varies with the degree of self-doping or Mn4+ concentration.

}, issn = {1098-0121}, doi = {10.1103/PhysRevB.72.024405}, author = {Sankar, C. R. and Joy, Pattayil Alias} } @article { ISI:000228499400014, title = {Main chain thermotropic liquid crystalline polyurethanes containing biphenyl mesogens based on novel AB-type self-polycondensation route: FT-IR and XRD studies}, journal = {Journal of Polymer Science Part A-Polymer Chemistry}, volume = {43}, number = {9}, year = {2005}, month = {MAY}, pages = {1903-1912}, publisher = {JOHN WILEY \& SONS INC}, type = {Article}, address = {111 RIVER ST, HOBOKEN, NJ 07030 USA}, abstract = {

The detailed mesophasic characterization of main chain liquid crystalline polyurethanes containing biphenyl mesogen, which were synthesized by the novel AB-type self-polycondensation approach, was carried out by using Differential Scanning Calorimetry (DSC), Polarized Optical Microscopy (POM), variable temperature X-ray Diffraction (XRD), and Fourier Transform Infrared (FT-IR) spectroscopic studies. The type of mesophase present in these polymers was identified to be the smectic A phase by POM and XRD studies. The smectic layer thickness was found to increase as the length of the spacer increased. The effect of temperature on the hydrogen bonding was analyzed by FT-IR studies. The curve-fitting analysis of the NH stretching and C=O stretching modes of vibrations indicated a gradual decrease in hydrogen bonding during the transition from the crystalline state to the mesophase. The mesophase to isotropic liquid transition was then accompanied by the complete disappearance of the hydrogen bonding. The biphenyl bands also showed changes during phase transitions due to the coupling of biphenyl vibration modes with the urethane linkage attached to it. (c) 2005 Wiley Periodicals, Inc.

}, keywords = {FT-IR, liquid-crystalline polymers, polyurethanes, XRD studies}, issn = {0887-624X}, doi = {10.1002/pola.20668}, author = {Ranganathan, T. and Gowd, E. B. and Ramesh, C. and Kumar, Anil} } @article { ISI:000228596500024, title = {Matched asymptotic solution for flow in a semi-hyperbolic die}, journal = {Chemical Engineering Science}, volume = {60}, number = {11}, year = {2005}, month = {JUN}, pages = {3107-3110}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, type = {Article}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

A semi-hyperbolic converging geometry finds application as an inexpensive elongation rheometer under certain flow conditions. We provide a matched asymptotic solution for the flow of a Newtonian fluid under no-slip boundary conditions. The predicted velocity and pressure profiles agree nearly quantitatively with CFD simulated values. Our theoretical approach has certain advantages over the known similarity solution proposed by James (1991. A.I.Ch.E. Journal 37, 59-64). (c) 2005 Elsevier Ltd. All rights reserved.

}, keywords = {elongation viscosity, matched asymptotic solution, semi-hyperbolic}, issn = {0009-2509}, doi = {10.1016/j.ces.2004.12.043}, author = {Subramanian, G and Ranade, V and Nagarkar, S and Lele, Arundhati C.} } @article { ISI:000227146700004, title = {MCM-41-supported platinum carbonyl cluster-derived asymmetric hydrogenation catalyst}, journal = {Journal of Catalysis}, volume = {229}, number = {2}, year = {2005}, month = {JAN}, pages = {298-302}, publisher = {ACADEMIC PRESS INC ELSEVIER SCIENCE}, type = {Article}, address = {525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA}, abstract = {

Anionic platinum carbonyl cluster has been ion paired with cinchonidium groups that are chemically bound to the surface of MCM-41 and fumed silica. In the hydrogenation of methyl pyruvate or acetophenone the fumed silica-based catalyst gives zero enantioselectivity, but under optimum conditions enantiomeric excesses of \>90 and similar to40\%, respectively, are obtained with the MCM-41-based catalyst. (C) 2004 Elsevier Inc. All rights reserved.

}, keywords = {asymmetric catalysis, functionalized inorganic oxides, hydrogenation catalysts, platinum carbonyl cluster}, issn = {0021-9517}, doi = {10.1016/j.jcat.2004.11.010}, author = {Basu, Susmit and Paul, Himadri and Gopinath, Chinnakonda S. and Bhaduri, Sumit and Lahiri, Goutam Kumar} } @article { ISI:000227161300014, title = {Measuring organizational scientific productivity: a study at NCL}, journal = {Current Science}, volume = {88}, number = {2}, year = {2005}, month = {JAN}, pages = {223-230}, publisher = {CURRENT SCIENCE ASSN}, type = {Article}, address = {C V RAMAN AVENUE, PO BOX 8005, BANGALORE 560 080, INDIA}, issn = {0011-3891}, author = {Mehta, Neeta} } @article { ISI:000226259100041, title = {Mesityllithium}, journal = {Synlett}, number = {1}, year = {2005}, month = {JAN}, pages = {184-185}, publisher = {GEORG THIEME VERLAG KG}, type = {Article}, address = {RUDIGERSTR 14, D-70469 STUTTGART, GERMANY}, issn = {0936-5214}, doi = {10.1055/s-2004-837196}, author = {Mhaske, Santosh B.} } @article { ISI:000230717500014, title = {Metalloantitubercular compounds part 3: synthesis, crystal structure, spectroscopy, electrochemistry and antimycobacterial activity of the copper(II) ciproploxacin (cfH) complex and its phenanthroline adduct}, journal = {Transition Metal Chemistry}, volume = {30}, number = {3}, year = {2005}, month = {APR}, pages = {334-340}, publisher = {SPRINGER}, type = {Article}, address = {VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS}, abstract = {

The X-ray crystal structures of two ciprofloxacin compounds, viz. [Cu(cfH)(2)(Cl)(2)] (.) 2MeOH (.) 6H2O (2) and [Cu(cfH)(phen)Cl]BF4 (.) 4H(2)O (3) are reported. Complex ( 2) has a distorted octahedral geometry, whereas for the nitrogen adduct (3) a distorted square-pyramidal geometry is seen. Significant enhancement in the antimycobacterial activity of the copper conjugates correlates with their copper redox couples (Cu2+/Cu+) probably due to its relevance to intracellular accumulations and subsequent role in generating oxidative stress.

}, issn = {0340-4285}, doi = {10.1007/s11243-004-5861-2}, author = {Saha, D. K. and Patitungkho, S. and Padhye, S. and Deobagkar, D. N. and Ozarkar, A. and Bhadbhade, Mohan M. and Gonnade, Rajesh G.} } @article { ISI:000227615900006, title = {Microwave assisted rapid synthesis of 4-amino-3,4-dihydroquinolin-2-ones from azetidin-2-ones}, journal = {Arkivoc}, number = {1}, year = {2005}, month = {JAN}, pages = {53-64}, publisher = {ARKAT USA INC}, type = {Article}, address = {C/O ALAN R KATRITZKY, UNIV FLORIDA, DEPT CHEMISTRY, PO BOX 117200, GAINESVILLE, FL 32611 USA}, abstract = {

An efficient one-pot synthesis of 4-amino-3,4-dihydroquinolin-2-ones from 3-(2-nitrophenyl)-1, 4-disubstituted azetidin-2-ones is described. Microwave assisted transfer hydrogenation of a nitro group followed by in situ beta-lactam ring opening by the newly formed amino group is the key step in this synthesis.

}, keywords = {4-amino-3, 4-dihydroquinolin-2-ones, azetidin-2-ones, imines, ketenes, Microwave, transfer hydrogenation}, doi = {10.3998/ark.5550190.0006.106}, author = {Shirode, N. M. and Kulkarni, K. C. and Gumaste, V. K. and Deshmukh, A. R. A. S.} } @article { ISI:000229786700020, title = {Microwave promoted solvent-free one-pot synthesis of N,N {\textquoteleft}-disubstituted urea derivatives}, journal = {Journal of Chemical Research-S}, number = {3}, year = {2005}, month = {MAR}, pages = {205-208}, publisher = {SCIENCE REVIEWS LTD}, type = {Article}, address = {PO BOX 314, ST ALBANS AL1 4ZG, HERTS, ENGLAND}, abstract = {

An efficient one-pot synthesis of N,N -disubstituted urea derivatives from substituted anilines, ethyl chloroformate and methyl anthranilate or methyl 3-amino-2-butenoate under microwave irradiation is reported.

}, keywords = {Anilines, methyl 3-amino-2-butenoate, methyl anthranilate, Microwave, urea derivatives}, issn = {0308-2342}, author = {Jadhav, Vinod H. and Deshpande, S. S. and Borate, Hanumant B. and Wakharkar, R. D.} } @article {43222, title = {Mild and efficient method for the synthesis of vinylogous carbamates from alkyl azides}, journal = {Tetrahedron Letters}, volume = {46}, year = {2005}, month = {FEB}, pages = {979-982}, abstract = {A mild and efficient one-pot method for the synthesis of vinylogous carbamates is reported starting from alkyl azides under a hydrogen atmosphere using 10\% Pd/C. The resulting products are useful intermediates for the synthesis of heterocyclic compounds, natural products, and in peptidomimetics. (C) 2004 Elsevier Ltd. All rights reserved.}, doi = {10.1016/j.tetlet.2004.12.047}, author = {Reddy, D. Srinivasa and Rajale, T. V. and Shivakumar, K. and Iqbal, Javed} } @article { ISI:000228743500067, title = {Miscibility of chitosan-hydroxyethylcellulose blends in aqueous acetic acid solutions at 35 degrees C}, journal = {Journal of Applied Polymer Science}, volume = {96}, number = {5}, year = {2005}, month = {JUN}, pages = {1996-1998}, publisher = {JOHN WILEY \& SONS INC}, type = {Article}, address = {111 RIVER ST, HOBOKEN, NJ 07030 USA}, abstract = {

The miscibility of blends of chitosan and hydroxyethylcellulose in a 2\% acetic acid solution was studied by viscometry, densitometry, and refractometry at 35 degrees C. The data suggest that the blends were completely miscible in all proportions. Further, the membranes were fabricated from concentrated blend solutions. The solid-state compatibility of the blends was confirmed by scanning electron microscopy. (c) 2005 Wiley Periodicals, Inc.

}, keywords = {blends, miscibility, refractive index, viscosity}, issn = {0021-8995}, doi = {10.1002/app.21421}, author = {Wali, A. C. and Naidu, B. V. K. and Mallikarjuna, N. N. and Sainkar, S. R. and Halligudi, Shivaraj B. and Aminabhavi, Tejraj M.} } @article { ISI:000232103800003, title = {Mitochondrial sequence reveals high levels of gene flow between breeds of domestic sheep from Asia and Europe}, journal = {Journal of Heredity}, volume = {96}, number = {5}, year = {2005}, month = {SEP}, pages = {494-501}, publisher = {OXFORD UNIV PRESS INC}, type = {Article}, address = {JOURNALS DEPT, 2001 EVANS RD, CARY, NC 27513 USA}, abstract = {

Sequence variation present within the mitochondrial genome was used to investigate genetic diversity within sheep breeds from Asia and Europe. Comparison of 2027 bp of sequence from 121 animals revealed 44 phylogenetically informative nucleotide positions and a single insertion/deletion. A total of 57 haplotypes were observed which formed two distinct clades. Type A haplotypes were found in breeds from Asia (India, Indonesia, Mongolia, and Tibet), while type B haplotypes were observed at the highest frequency in breeds sourced from Europe (nine breeds from Austria, angstrom land, Finland, Spain, and northwestern Russia). The distribution of haplotypes indicates sheep appear to have the weakest population structure and the highest rate of intercontinental dispersal of any domestic animal reported to date. Only 2.7\% of the sequence variation observed was partitioned between continents, which is lower than both goat (approximately 10\%) and cattle (approximately 50\%). Diagnostic restriction fragment length polymorphism polymerase chain reaction (RFLP-PCR) tests which distinguish type A and B haplotypes were used to test an additional 223 animals from 17 breeds of European and Asian origin. A mixture of the two lineages was found in every breed except Suffolk and the Indian Garole, indicating introgression has played a major part during breed development and subsequent selection.

}, issn = {0022-1503}, doi = {10.1093/jhered/esi100}, author = {Meadows, J. R. S. and Li, K. and Kantanen, J. and Tapio, M. and Sipos, W. and Pardeshi, V. and Gupta, V. and Calvo, J. H. and Whan, V. and Norris, B. and Kijas, J. W.} } @article { ISI:000227513700006, title = {Modeling a continuous multistage liquid phase cyclohexane oxidation reactor network}, journal = {Chemical Engineering and Processing}, volume = {44}, number = {5}, year = {2005}, month = {MAY}, pages = {567-579}, publisher = {ELSEVIER SCIENCE SA}, type = {Article}, address = {PO BOX 564, 1001 LAUSANNE, SWITZERLAND}, abstract = {

A model is presented for a continuous multistage liquid phase cyclohexane oxidation reactors-in-series network, which uses, unlike previous efforts, a closed form rate model derived on the basis of the well-known free-radical kinetic mechanism of the oxidation reaction leading to a more generalized representation of the oxygen dependence of the rate. The model calculates the required transport and hydrodynamic parameters by one of the best available set of correlations shown earlier to be successfully used in cyclohexane oxidation in a well-designed laboratory reactor. Process sensitivities with regard to variables such as air rate, residence time, head pressure, inlet air composition and sparger configuration have been predicted. Some of these trends compared very well with the limited published experimental data in a three (351) agitated and sparged tank-in-series reactor system, thus partially validating the model. The model has highlighted a fairly generalized way of correlating performance data from a given reactor, namely in terms of a yield-conversion characteristic which can change depending on the mass transfer efficiency and the effective kinetics. Hence, it can aid in plant monitoring and optimization. It has also been shown how to use the same as an aid in preliminary scale-up studies based on laboratory or pilot plant reactor performance data. (C) 2004 Elsevier B.V. All rights reserved.

}, keywords = {continuous multistage reactor, Cyclohexane, Liquid phase oxidation}, issn = {0255-2701}, doi = {10.1016/j.cep.2004.07.002}, author = {Bhattacharya, Arijit} } @article { ISI:000234037500002, title = {Modeling of rotary desiccant wheels}, journal = {Chemical Engineering \& Technology}, volume = {28}, number = {12}, year = {2005}, note = {Joint 5th International Symposium on Catalysis in Multiphase Reactors/4th International Symposium on Multifunctional Reactors, Portoroz-Portorose, SLOVENIA, JUN 15-18, 2005}, month = {DEC}, pages = {1473-1479}, publisher = {WILEY-V C H VERLAG GMBH}, type = {Article}, address = {PO BOX 10 11 61, D-69451 WEINHEIM, GERMANY}, abstract = {

Rotary desiccant wheels are widely used in dehumidification and energy recovery applications. In this work, we have developed a 2D, steady state model of a rotary desiccant wheel. Mass and energy balance equations for the air streams and the desiccant wheels were developed. The hydraulic diameter and surface area for heat and mass transfer were calculated based on knowledge of the flute geometry. Appropriate correlations for the Sherwood number and Nusselt number were used to estimate heat and mass transfer coefficients. The model is capable of predicting steady state behavior of desiccant wheels having at the most three sections (process, purge, and regeneration). The mathematical model was validated using a real desiccant wheel, and the calculation results are in reasonable agreement with the experimental data. Based on this model, the temperature and humidity profiles in the wheel during both the dehumidification and the regeneration processes are analyzed. The simulated results were used to gain an insight into the operation of desiccant wheels. The model and the presented results will be useful for optimizing dehumidification and energy recovery applications.

}, keywords = {1, 4-benzodioxan-2-carboxylate, 4-benzodioxan-2-carboxylic acid, doxazosin, enantio selectivity, enantiomeric ratio, ethyl 1, ethyl acetate, Lipases, transesterfication}, issn = {0930-7516}, doi = {10.1002/ceat.200500164}, author = {Harshe, Yogesh M. and Utikar, R. P. and Ranade, V. V. and Pahwa, D.} } @article { ISI:000231486900018, title = {Modeling of vaporization and cracking of liquid oil injected in a gas-solid riser}, journal = {Chemical Engineering Science}, volume = {60}, number = {22, SI}, year = {2005}, note = {7th International Conference on Gas-Liquid and Gas-Liquid-Solid, Strasbourg, FRANCE, FEB, 2005}, month = {NOV}, pages = {6049-6066}, publisher = {Chem Engn Grp Nancy}, type = {Article}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

Vaporization and cracking of liquid oil injected in a gas-solid riser (fluid catalytic cracking riser reactor) was computationally studied in this work. Evaporation of a single drop injected in a stream of gas-solid mixture was analyzed first. A model for simulating evaporation of a drop considering heat transfer from the gas phase as well as from the solid particles was developed. The model relates the evaporation rate of droplet with rate of collisions of solid particles, specific heat capacities of solid and liquid, latent heat of vaporization, relative velocity of gas and liquid and temperatures of three phases. The understanding gained from such a model was then extended to simulate evaporation of liquid drops injected in FCC risers. The Eulerian-Lagrangian approach was used to simulate simultaneous evaporation and cracking reactions occurring in FCC riser reactors. A commercial CFD code, FLUENT (of Fluent Inc., USA) was used. Four and ten lump models were used for simulating cracking reactions. Appropriate user defined functions were developed to implement heterogeneous kinetics and heat transfer models in FLUENT. A special algorithm was developed to calculate accumulated coke on catalyst particles. A boiling point range was considered for simulating realistic oil feedstock. The model was first evaluated by comparing predicted results with published industrial data. The simulations were then carried out to understand influence of key design and operating parameters on performance of FCC riser reactors. The parameters studied included; initial oil droplet distribution, catalyst inlet temperature, catalyst to oil ratio and thermal cracking. The approach, model and results presented here would be useful for optimization of FCC operation, cost to benefit analysis of new FCC nozzles and related decision-making. (c) 2005 Elsevier Ltd. All rights reserved.

}, keywords = {cracking reactions, Evaporation, FCC, heat transfer, riser}, issn = {0009-2509}, doi = {10.1016/j.ces.2005.04.046}, author = {Nayak, S. V. and Joshi, S. L. and Ranade, V. V.} } @article {43215, title = {Modular synthesis of cyclic peptidomimetics inspired by gamma-turns}, journal = {Organic Letters}, volume = {7}, year = {2005}, month = {MAR}, pages = {1059-1062}, abstract = {A series of peptidomimetics based on a gamma-turn motif were synthesized using a modular approach, in which N-protected piperidones were reacted with a selection of 2-hydroxyalkyl azides derived from common L-amino acids. Hydrolysis of the initially formed iminium ethers afforded the targeted series of substituted 1,4-diazepin-5-ones.}, doi = {10.1021/ol047323a}, author = {Ramanathan, S. K. and Keeler, J. and Lee, H. L. and Reddy, D. Srinavasa and Lushington, G. and Aube, J.} } @article { ISI:000230467900037, title = {Molecular beam study of the NO plus CO reaction on Pd(111) surfaces}, journal = {Journal of Physical Chemistry B}, volume = {109}, number = {27}, year = {2005}, month = {JUL}, pages = {13272-13282}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Nitric oxide (NO) reduction with carbon monoxide (CO) on the Pd(111) surface was studied under isothermal conditions by molecular beam techniques as a function of temperature, NO:CO beam composition, and beam flux. Systematic experiments were performed under transient and steady state conditions. Displacement of adsorbed CO by NO in the transient state of the reaction was observed at temperatures between 375 and 475 K for all the NO: CO compositions studied. NO accumulation occurs on Pd(l 11) surface under steady state conditions, below 475 K, due to stronger chemisorption of NO. The steady state reaction rates attain a maximum at about 475 K, nearly independent of beam composition. N-2 was found to be the major product of the reduction, along with a minor production of N2O. The production of N2 and N2O indicates molecular and dissociative adsorption of NO on Pd(l 11) at temperatures up to 525 K. Postreaction TPD measurements were performed in order to determine the nitrogen coverage under steady-state conditions. Finally, the results are discussed with respect to the rate-controlling character of the different elementary steps of the reaction system.

}, issn = {1520-6106}, doi = {10.1021/jp050478v}, author = {Thirunavukkarasu, K and Thirumoorthy, K and Libuda, J and Gopinath, Chinnakonda S.} } @article { ISI:000234827500083, title = {Molecular dynamics simulations of H2O with sites of Cu-I-FAU and Cu-II-FAU}, journal = {Studies in surface science and catalysis }, volume = {158}, number = {A-B}, year = {2005}, note = {3rd Conference of the Federation-of-European-Zeolite-Association, Prague, CZECH REPUBLIC, AUG 23-29, 2005}, month = {OCT}, pages = {655-662}, publisher = {Elsevier Science}, type = {Article, Proceedings Paper}, address = {Prague, Czech Republic}, abstract = {

A Born Oppenheimer molecular dynamic (BOMD) approach was chosen to study the interaction of water molecules with Cu-FAU models. We have compared the reactivity of Cu-I and Cu-II with the zeolite and compared the results to those calculated for Na. This Study shows a decrease of the coordination with time for Cu-I whereas there is not a significant change for Cu-II. BOMD shows also that, in the presence of water, Na+ may lead to easier cation exchange than for transition metal cations.

}, isbn = {0-444-52082-1}, issn = {0167-2991}, doi = {10.1016/S0167-2991(05)80397-0}, author = {Berthomieu, D. and Krishnamurty, S. and Heine, Thomas and Goursot, A.}, editor = {Cejka, J. and Zilkova, N. and Nachtigall, P.} } @article { ISI:000232598600005, title = {Molecular mapping of stem and leaf rust resistance in wheat}, journal = {Theoretical and Applied Genetics}, volume = {111}, number = {5}, year = {2005}, month = {SEP}, pages = {846-850}, publisher = {SPRINGER}, type = {Article}, address = {233 SPRING STREET, NEW YORK, NY 10013 USA}, abstract = {

Stem rust caused by Puccinia graminis f. sp. tritici Eriks and Henn and leaf rust caused by Puccinia triticina Rob. ex Desm. are major constraints to wheat production worldwide. In the present study, F-4-derived SSD population, developed from a cross between Australian cultivars {\textquoteleft}Schomburgk{\textquoteright} and {\textquoteleft}Yarralinka{\textquoteright}, was used to identify molecular markers linked to rust resistance genes Lr3a and Sr22. A total of 1,330 RAPD and 100 ISSR primers and 33 SSR primer pairs selected on the basis of chromosomal locations of these genes were used. The ISSR marker UBC 840(540) was found to be linked with Lr3a in repulsion at a distance of 6.0 cM. Markers cfa2019 and cfa2123 flanked Sr22 at a distance of 5.9 cM (distal) and 6.0 cM (proximal), respectively. The use of these markers in combination would predict the presence or absence of Sr22 in breeding populations. A previously identified PCR-based diagnostic marker STS638 linked to Lr20 was validated in this population. This marker showed a recombination value of 7.1 cM with Lr20.

}, issn = {0040-5752}, doi = {10.1007/s00122-005-0005-4}, author = {Khan, R. R. and Bariana, Harbans S. and Dholakia, Bhushan B. and Naik, S. V. and Lagu, Meena D. and Rathjen, A. J. and Bhavani, Sridhar and Gupta, V. S.} } @article { ISI:000230698100015, title = {Molecular origins of wettability of hydrophobic poly(vinylidene fluoride) microporous membranes on poly(vinyl alcohol) adsorption: Surface and interface analysis by XPS}, journal = {Journal of Physical Chemistry B}, volume = {109}, number = {29}, year = {2005}, month = {JUL}, pages = {13941-13947}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

irreversible adsorption of poly(vinyl alcohol) (PVA) on hydrophobic, porous poly(vinylidene fluoride) (PVDF) membranes was carried out using aqueous PVA solution. Water permeation was observed in PVDF microporous membranes after PVA adsorption, and maximum permeability was obtained after treatment with 4\% PVA solution. Water permeability increased linearly with increasing PVA concentration up to 4\%, and then a marginal decrease with a further increase in PVA concentration occurred. PVA adsorbed PVDF membranes were subjected to intense physicochemical analysis, especially with XPS. XPS results display the presence of an interface between PVA and PVDF, and the binding energy (BE) of the interface is low for the PVDF membranes treated with 4\% PVA. Carbon from CF2-groups and F 1s core level clearly showed a decrease in its content on the surface after PVA adsorption and showed a minimum fluorine content at 4\% PVA. F Is BE shifts by 0.5 eV upon PVA adsorption and is independent of PVA concentration. EDAX analysis indicates that the bulk oxygen content remains within 4.5 +/- 0.6\% and is independent of the PVA concentration. Nonetheless, a large amount of surface atom percentage of oxygen (20 +/- 4\%) from 0 Is core level shows an increase in PVA content on the surface of PVDF, and it is restricted mostly to the surface. The 4\% PVA treated PVDF membrane clearly shows a broadening of O 1s core level to lower BE and indicates the interaction between PVDF and PVA which is significantly different compared to any other compositions. A new valence band feature at low BE, which is nonexistent on PVDF, develops after PVA adsorption. This indicates that the shift in the nature of the highest occupied molecular orbital (HOMO) derived mostly from oxygen; simultaneously, a suppression in the PVDF derived band indicates the change in nature of the PVA adsorbed surfaces from hydrophobic to hydrophilic. The above observations also suggest an irreversible electronic interaction between PVA and PVDF, possibly through charge transfer.

}, issn = {1520-6106}, doi = {10.1021/jp050806r}, author = {Gholap, S. G. and Badiger, Manohar V. and Gopinath, Chinnakonda S.} } @article { ISI:000231397200071, title = {Morphological consequences of interchange reactions during solid state copolymerization in poly(ethylene terephthalate) and polycarbonate oligomers}, journal = {Polymer}, volume = {46}, number = {18}, year = {2005}, month = {AUG}, pages = {7443-7449}, publisher = {ELSEVIER SCI LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND}, abstract = {

Poly(ethylene terephthalate) (PET) (IV:0.15dL/g) oligomer was obtained by depolymerisation of high molecular weight PET. Polycarbonate (PC) oligomer (IV: 0. 15 dL/g) was synthesized by standard melt polymerization procedure using bisphenol A and diphenyl carbonate in the presence of a basic catalyst. Blends of varying compositions were prepared by melt blending the chemically distinct PET and PC oligomers. The copolymer, poly(ethylene terephthalate-co-bisphenol A carbonate) was synthesized by simultaneous solid state polymerization and ester-carbonate interchange reaction between the oligomers of PET and PC. The reaction was carried out under reduced pressure at temperatures below the melting temperature of the blend samples. DSC and WAXS techniques characterized the structure and morphology of the blends, while (NMR)-N-1 spectroscopy was used to monitor the progress of interchange reactions between the oligomers. The studies have indicated the amorphisation of the PET and PC crystalline phases in solid state with the progress of solid-state polymerization and interchange reaction. (c) 2005 Elsevier Ltd. All rights reserved.

}, keywords = {amorphization, poly(ethylene terephthalate), Polycarbonate}, issn = {0032-3861}, doi = {10.1016/j.polymer.2005.05.075}, author = {Gowd, EB and Ramesh, C} } @article { ISI:000228658400021, title = {Morphology and chain dynamics during collapse transition of PNIPAM gels studied by combined imaging, relaxometry and Xe-129 spectroscopy techniques}, journal = {Magnetic Resonance Imaging}, volume = {23}, number = {2, SI}, year = {2005}, note = {7th International Conference on Magnetic Resonance in Porous Media (MRPM7), Palaiseau, FRANCE, JUL 04-08, 2004}, month = {FEB}, pages = {249-253}, publisher = {ELSEVIER SCIENCE INC}, address = {360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA}, abstract = {

The temperature-induced shape transition of poly(N-isopropylacrylamide) gels of different cross-link densities was investigated by a combination of NMR techniques allowing the characterization of both the macroscopic collapse as well as the changes on a molecular scale related to the expulsion of water from the gel network. The proton-containing gel phase was visualized by swelling in heavy water, and the volume change was monitored by proton imaging for cross-link densities between 0.5 \% and 2.5 \%. Above the transition temperature of 35 degrees C, gel collapse led to a volume change of up to a factor of 17 for the gel of smallest cross-link density. Two spectral lines of Xe-129 are found in the gel state and are assigned to the hydrophobic and hydrophilic parts of the network. In the collapsed state, the hydrophobic peak shows a strong shift while the hydrophilic peak disappears. A considerable shortening of both T-1 and T-2 of the gel protons upon collapse was found at a field of 4.7 T. At lower fields, the effect becomes more pronounced and qualitatively different dispersion behaviors between the swollen and the collapsed states are observed. (c) 2005 Elsevier Inc. All rights reserved.

}, keywords = {gel, networks, phase transition, relaxometry, Xe-129 spectroscopy}, issn = {0730-725X}, doi = {10.1016/j.mri.2004.11.019}, author = {Kariyo, Sobiroh and Kuppers, Markus and Badiger, Manohar V. and Prabhakar, A. and Jagadeesh, Bharatam and Stapf, S. and Blumich, B.} } @article { ISI:000238717900020, title = {Magnetic properties of NiCuZn ferrites synthesized by oxalate precursor method}, journal = {Journal of Magnetism and Magnetic Materials}, volume = {305}, number = {1}, year = {2006}, month = {OCT}, pages = {110-119}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Ni-Cu-Zn ferrites have been synthesized by employing co-precipitation technique using oxalate precursors. X-ray diffractograms did not show impurity phases, indicating single-phase formation of the ferrites. The diffractograms of oxalate complex decomposed at 650 degrees C show that ferritization is complete up to 650 degrees C. Lattice parameter a (angstrom) was found to decrease with the addition of Ni2+ which is attributed to ionic sizes of Ni2+ (0.69 angstrom), which replaces Cu2+ (0.72 angstrom). From the thermogravimetric studies it is observed that the experimentally observed total mass loss (\%), agrees with theoretically calculated mass loss (\%) indicating maintenance of requisite stoichiometry. Initial permeability (mu(i)) shows increase when Ni2+ is added up to x = 0.15 while for (x \> 0. 15), it decreases. The increase in initial permeability (mu(i)) is attributed to monotonic increase in Ms, and K-1 on addition of Ni2+. However, the microstructure and density (porosity) also influence mu(i) variations. The decrease in pi is attributable to increase of K-1. The composition with density 91.14\% exhibits large mu(i) which also tends to increase with temperature up to 60 degrees C. Thus its usable range extends up to 60 degrees C. This samples has T-c near to 160 degrees C. (c) 2006 Elsevier B.V. All rights reserved.

}, keywords = {initial permeability, magneticproperties, Magnetization, NiCuZn ferrites, XRD}, issn = {0304-8853}, doi = {10.1016/j.jmmm.2005.11.041}, author = {Ghodake, S. A. and Ghodake, U. R. and Sawant, S. R. and Suryavanshi, S. S. and Bakare, P. P.} } @article { ISI:000236419800016, title = {MCM-41-supported platinum carbonyl cluster-derived catalysts for asymmetric and nonasymmetric hydrogenation reactions}, journal = {Journal of Catalysis}, volume = {239}, number = {1}, year = {2006}, month = {APR}, pages = {154-161}, publisher = {ACADEMIC PRESS INC ELSEVIER SCIENCE}, type = {Article}, address = {525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA}, abstract = {

Anionic platinum carbonyl Cluster ([Pt-12(CO)(24)](2-)) was ion-paired with the 3-chloropropyltrimethoxysilyl-ammonium group chemically bound to the surface of MCM-41. The materials undergo quick decarbonylation and have been characterized before decarbonylation by IR and UV-vis spectroscopy and after decarbonylation by XPS and TEM. They have been used as catalysts for the hydrogenations of methyl pyruvate, acetophenone, nitrobenzene, benzonitrile, and ethylacetoacetate. The support and the quaternary ammonium groups have significant effects on surface platinum concentration, crystallite size, and observed activity. In the hydrogenation of the prochiral substrates methyl pyruvate or acetophenone, the cinchonidine-based catalyst gives significant enantioselectivity under optimum conditions. A kinetic model that includes an enantioselective product-formation step and a hydrogen pressure-dependent step for the deactivation of the enantioselective sites gives reasonable agreement between predicted and observed enantioselectivity. The model is also in accordance with the XPS and TEM data. (c) 2006 Elsevier Inc. All rights reserved.

}, keywords = {asymmetric/non-asymmetric catalysis, Enantioselectivity, functionalized MCM-41, hydrogenation catalysts, platinum carbonyl cluster}, issn = {0021-9517}, doi = {10.1016/j.jcat.2006.01.032}, author = {Basu, Susmit and Mapa, Maitri and Gopinath, Chinnakonda S. and Doble, Mukesh and Bhaduri, Sumit and Lahiri, Goutam Kumar} } @article { ISI:000236648300008, title = {Mesoporous molecular sieve (MCM-41)-filled sodium alginate hybrid nanocomposite membranes for pervaporation separation of water-isopropanol mixtures}, journal = {Separation of Purification Technology}, volume = {49}, number = {1}, year = {2006}, month = {APR}, pages = {56-63}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Sodium alginate (NaAlg) and the inesoporous molecular sieve (MCM-41)-filled NaAlg nanocomposite membranes have been prepared by solution casting and crosslinked with glutaraldehyde. Pervaporation performance of the MCM-41-filled NaAlg membranes has been tested and compared with plain NaAlg membrane for dehydrating isopropanol at 30 degrees C. In the studied feed composition range of 10-50 mass\% of water, 20 mass\% MCM-41-loaded NaAlg membrane gave the highest selectivity ranging between 29,991 and 3332 in the range of feed water compositions of 10-50 mass\%. Flux for the plain NaAlg membrane ranged between 0.067 and 0.340 kg/(m(2)h), while for 20 mass\% MCM-41-filled NaAlg membrane, flux increased to 0.110 and 0.555 kg/(m(2)h). To the best of our knowledge, this is the first study reported on the membrane forming properties of an admixed hybrid composite of a mesoporous molecular sieve (MCM-41) with NaAlg used in dehydration of isopropanol, yielding high selectivity to water at higher loadings of the molecular sieve as a filler. (c) 2005 Elsevier B.V. All rights reserved.

}, keywords = {flux and selectivity, nanocomposite membranes, pervaporation, sodium alginate, water-isopropanol}, issn = {1383-5866}, doi = {10.1016/j.seppur.2005.08.006}, author = {Bhat, S. D. and Naidu, B. V. K. and Shanbhag, G. and Halligudi, Shivaraj B. and Sairam, M. and Aminabhavi, Tejraj M.} } @article {31}, title = {Metal-induced reductive ring opening of 1,2,4,5-tetrazines: Three resulting coordination alternatives, including the new non-innocent 1,2-diiminohydrazido(2-) bridging ligand system}, journal = {Inorganic Chemistry}, volume = {45}, number = {3}, year = {2006}, month = {FEB }, pages = {1316-1325}, publisher = {WILEY-V C H VERLAG GMBH}, type = {Article}, address = {BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY}, abstract = {

{Reaction of 3,6-diaryl-1,2,4,5-tetrazines (aryl = R = phenyl, 2-furyl or 2-thienyl) with 2 equiv of Ru(acac)(2)(CH3-CN)(2) results in reductive tetrazine ring opening to yield diruthenium complexes [

}, keywords = {crystal engineering, hydrogen bonds, molecular, recocynition, Self-assembly, supramolecular chemistry}, issn = {0947-6539}, doi = {10.1021/ic051532p}, author = {Maji, Somnath and Sarkar, B. and Patra, S. and Fiedler, Jan and Mobin, Shaikh M. and Puranik, Vedavati G. and Kaim, Wolfgang and Lahiri, Goutam Kumar} } @article { ISI:000239295800003, title = {Methane reforming over a high temperature stable-NiCoMgOx supported on zirconia-hafnia catalyst}, journal = {Chemical Engineering Journal}, volume = {121}, number = {2-3}, year = {2006}, month = {AUG}, pages = {73-77}, publisher = {ELSEVIER SCIENCE SA}, type = {Article}, address = {PO BOX 564, 1001 LAUSANNE, SWITZERLAND}, abstract = {

The unusually high temperature stable NiCoMgOx (Ni/Co/Mg: 1:0.2:1.2)/zirconia-hafnia catalyst has been investigated for syngas generation via the catalytic partial oxidation of methane (CPOM), oxidative steam reforming of methane (OSRM) and oxidative CO2 reforming of methane (OCRM) processes. The catalyst, even when calcined at 1400 degrees C for 4 h, showed excellent activity/selectivity for the CPOM, OSRM and the OCRM reactions. On account of its high thermal stability, hot spots in the catalyst bed and/or high temperatures prevailing at the catalyst surface during the oxy-reforming processes would have little or no effect on the catalytic activity/selectivity of the NiCoMgOx/zirconia-hafnia catalyst, thus making the catalyst suitable even for operating under adiabatic conditions. While the selectivity for CO increased considerably with increasing reaction temperature for the CPOM process, the selectivity for H-2 was affected to a much lesser extent. The selectivity for CO and H-2 in the CPOM reaction was found to decrease with increasing space velocity; the H-2 selectivity was however affected to a greater extent. For the OSRM process, the H2O/CH4 ratio profoundly influenced the H-2/CO ratio and the heat of the reaction. Depending on the H2O/CH4 ratio, the OSRM process could be operated in a mildly exothermic, thermoneutral or mildly endothermic mode. The CO2 conversion increased rapidly with increasing OCRM temperature and correspondingly the exothermicity of the OCRM reaction was found to decrease with increasing reaction temperature. At 900 degrees C, the OCRM reaction was mildly exothermic and provided high methane conversion and syngas selectivity. (c) 2006 Elsevier B.V. All rights reserved.

}, keywords = {high temperature stable catalyst, methane, oxy-dry reforming, oxy-steam reforming, Partial oxidation}, issn = {1385-8947}, doi = {10.1016/j.cej.2006.05.007}, author = {Choudhary, Vasant R. and Mondal, Kartick C. and Choudhary, Tushar V.} } @article { ISI:000236901300003, title = {Micellar behavior of dodecyldimethylethyl ammonium bromide and dodecyltrimethyl ammonium chloride in aqueous media in the presence of diclofenac sodium}, journal = {Colloids and Surfaces A-Physicochemical and Engineering Aspects}, volume = {278}, number = {1-3}, year = {2006}, month = {APR}, pages = {17-25}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

The micellar properties of cationic surfactants (S) viz. dodecyldimethylethyl ammonium bromide (DDAB) and dodecyltrimethylammonium chloride (DTAC) in aqueous media in the presence of diclofenac sodium (D) have been investigated by spectroscopic and conductivity measurements. The UV-vis and H-1 NMR studies suggest possible packing of diclofenac sodiurn molecules in the micelles. The conductivity studies were carried out over the temperature range 288.15-308.15 K. The critical micelle concentration (cmc) and degree of counterion binding (beta) of the micelles were determined at different temperatures. Delay in micellisation was observed for both DDAB and DTAC. Thermodynamic parameters (Delta G(m)(0) Delta H-m(0) and Delta S-m(0).) for the micelle system were estimated by applying the charged pseudo-phase separation model. The results of the ternary S/D/W system were analysed in comparison with the reported results of binary SAV system. The Delta G(m)(0) values for the ternary S/D/W system in both the cases show an increase in comparison to the respective binary SAV system. However, Delta S-m(0) decreased with temperature and remained positive in both the systems. At lower temperatures, the micellisation was found to be entropy-driven while at higher temperatures it was enthalpy-dfiven. (c) 2005 Elsevier B.V. All rights reserved.

}, keywords = {diclofenac sodium, dodecyldimethylethylammonium bromide, dodecyltrimethylammoniurn chloride, Electrical conductivity, spectroscopic measurements}, issn = {0927-7757}, doi = {10.1016/j.colsurfa.2005.11.071}, author = {Mehta, S. K. and Bhasin, K. K. and Kumar, Anil and Dham, S.} } @conference { ISI:000238125903358, title = {Micellization and colloidal adsorption of a model polyelectrolyte diblock copolymer in selective solvent: theoretical model combining scaling and lattice mean field approaches}, booktitle = { 231st National Meeting of the American-Chemical-Society}, volume = {231}, year = {2006}, note = {231st National Meeting of the American-Chemical-Society, Atlanta, GA, MAR 26-30, 2006}, month = {MAR}, pages = {358-COLL}, publisher = {American Chemical Society}, organization = {American Chemical Society}, type = {Meeting Abstract}, address = {1155 16th ST, NW, Washington, DC 20036 USA}, issn = {0065-7727}, author = {Natarajan, Upendra and Poddar, Neha} } @proceedings {42734, title = {Microconverter ADuC842 and LabVIEW platform ? a best suitable approach for real time plotting of pressure area isotherm of a monolayer}, year = {2006}, month = {FEB}, pages = {70-73}, publisher = {World Scientific and Engineering Academy and Society (WSEAS)}, address = {Madrid, Spain}, author = {Iyer, Neelima and Khatavkar, Rupali and Joshi, Bhagyashree} } @article { ISI:000239381500020, title = {Micropropagation of Indian laurel (Calophyllum inophyllum), a source of anti-HIV compounds}, journal = {Current Science}, volume = {90}, number = {10}, year = {2006}, month = {MAY}, pages = {1393-1397}, publisher = {CURRENT SCIENCE ASSN}, type = {Article}, address = {C V RAMAN AVENUE, PO BOX 8005, BANGALORE 560 080, INDIA}, abstract = {

An efficient protocol for in vitro micropropagtion of Calophyllum inophyllum (Linn.), an evergreen littoral tree, through multiple shoot formation from seed explants was developed. In vitro germination of the seeds was standardized on Woody Plant Medium (WPM) hormone free and/or supplemented with 6-benzylaminopurine (BAP; 2.22 mu M) and on half or full strength MS medium. Multiple shoot formation was achieved on WPM supplemented with BAP (2.22-44.00 mu M) and thidiazuron (TDZ; 0.91-4.54 mu M) from the decapitated seedling explants. The maximum multiple shoots, 20.9 per explant were induced on TDZ (0.91 mu M) after two subcultures. Elongated shoots of size \> 4.0 cm were obtained on all media combinations with an average of 2.2-8.7 per explant. Elongation of the stunted shoots induced on BAP and TDZ was done on half strength WPM without any growth hormones. The elongated shoots on half WPM and/or full strength WPM supplemented with indole-3-butyric acid (2.46-24.60 mu M) alone or in combination with BAP (2.22 mu M) resulted in 52\% rooting with 1-5 roots per rooted plant. The micropropagated plants were acclimatized successfully with 77\% survival rate after five weeks. These plants were planted in the institute campus for ex situ conservation, where 72\% plants are showing good growth and development.

}, keywords = {Calophyllum inophyllum, ex situ conservation, micropropagation, seed}, issn = {0011-3891}, author = {Thengane, Shubhada Ratnakar and Bhosle, S. V. and Deodhar, Swapna R. and Pawar, K. D. and Kulkarni, D. K.} } @article { ISI:000238716600010, title = {Microwave assisted fast and clean conversion of mesylate to azide: synthesis of (1S,2R/1R,2S)-1-azido-2-carbocyclic amines as immediate precursors to versatile 1,2-cis-diamines}, journal = {Indian Journal of Chemistry Section B-Organic Chemistry including Medicinal Chemistry}, volume = {45}, number = {6}, year = {2006}, month = {JUN}, pages = {1492-1498}, publisher = {NATL INST SCIENCE COMMUNICATION}, type = {Article}, address = {DR K S KRISHNAN MARG, NEW DELHI 110 012, INDIA}, abstract = {

An efficient and rapid conversion of mesylate to azide under microwave irradiation has been carried out. It proceeds through inversion of configuration from chiral mesylates to provide optically pure cis-azides, immediate precursors of vicinal-cis-1,2-diamines. These diamines can serve as metal ligands in asymmetric catalysis and their derivatives can be employed as medicinal agents.

}, keywords = {asymmetric catalysis, Azide, diamines, medicinal agent, mesylate, microwave irradiation}, issn = {0376-4699}, author = {Govindaraju, T.} } @article { ISI:000239573100068, title = {Minimum magnetizability principle}, journal = {Journal of Chemical Physics}, volume = {125}, number = {5}, year = {2006}, month = {AUG }, pages = {Article No. 056101}, publisher = {AMER INST PHYSICS}, type = {Article}, address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA}, issn = {0021-9606}, doi = {10.1063/1.2227381}, author = {Tanwar, Akhilesh and Pal, Sourav and Roy, Debesh Ranjan and Chattaraj, Pratim Kumar} } @article { ISI:000236715600020, title = {Modeling of rotary cement kilns: applications to reduction in energy consumption}, journal = {Industrial \& Engineering Chemistry Research}, volume = {45}, number = {7}, year = {2006}, month = {MAR}, pages = {2315-2330}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Rotary cement kilns are used for converting calcineous raw meal into cement clinkers. In this paper, we discuss and evaluate possible ways of reducing energy consumption in rotary cement kilns. A comprehensive one-dimensional model was developed to simulate complex processes occurring in rotary cement Kilns. A modeling strategy comprising three submodels. viz. a model for simulating the variation of bed height in the kiln, a model for simulating reactions and heat transfer in the bed region, and a model for simulating coal combustion and heat transfer in the freeboard region, was developed. Melting and formation of coating within the kiln were accounted for. Combustion of coal in the freeboard region was modeled by accounting for devolatilization, finite-rate gas-phase combustion, and char reaction. The simulated results were validated with the available data from three industrial kilns. The model was then used to understand the influence of various design and operating parameters on kiln performance. Several ways of reducing energy consumption in kilns were then computationally investigated. The model was also used to propose and to evaluate a practical solution of using a secondary shell to reduce energy consumption in rotary cement kilns. Simulation results indicate that varying kiln operating variables, viz. solid flow rate or RPM, can result only in small changes in kiln energetics. Use of a secondary shell over the kiln and energy recovery by passing air through the annular gap between the two appears to be a promising way to achieve significant energy savings. The developed model and the presented results will be useful for enhancing the performance of rotary cement kilns.

}, issn = {0888-5885}, doi = {10.1021/ie050617v}, author = {Mujumdar, Kaustubh S. and Arora, Amit and Ranade, V. V.} } @article { ISI:000240831600022, title = {Modifications in magnetic anisotropy of M-type strontium hexaferrite crystals by swift heavy ion irradiation}, journal = {Journal of Magnetism and Magnetic Materials}, volume = {305}, number = {2}, year = {2006}, month = {OCT}, pages = {392-402}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Using vibrating sample magnetometery (VSM) 50 MeV Li(3+) ion irradiation effects on magnetic properties of single crystals of SrGa(x)In(y)Fe(12-(x+y))O(19) (where x = 0, 5, 7, 9; y = 0, 0.8, 1.3, 1.0), are reported. The substitution of Ga and In in strontium hexaferrite crystals decreases the value of magnetization sharply, which is attributed to shifting of collinear magnetic order to a non-collinear one. Reduction of magnetization is also explained to be as a result of the occupation of the crystallographic sites of Fe(3+) by Ga(3+) and In(3+). The Li(3+) ion irradiation decreases the value of magnetization, irrespective of whether the crystals are Ga-In substituted or unsubstituted crystals of SrFe(12)O(19). The result is interpreted in terms of the occurrence of a paramagnetic doublet in crystals replacing magnetic sextuplet as a result of irradiation. Substitution of Ga-In in Strontium hexaferrite decreases the value of anisotropy constant. Irradiation with Li(3+) ions increases the values of anisotropy field for both substituted as well as unsubstituted crystals. Substitution with Ga-In also decreases the Curie temperature (T(c)) but the irradiation with Li(3+) ions does not affect the curie temperature of either Ga-In substituted or pure SrFe(12)O(19) crystals. (C) 2006 Elsevier B.V. All rights reserved.

}, keywords = {anisotropy field, Curie temperature, irradiation, Magnetic anisotropy, Magnetization}, issn = {0304-8853}, doi = {10.1016/j.jmmm.2006.01.110}, author = {Kaur, Balwinder and Bhat, Monita and Licci, F. and Kumar, Ravi and Kulkarni, S. D. and Joy, Pattayil Alias and Bamzai, K. K. and Kotru, P. N.} } @article { ISI:000237837500023, title = {Molecular geometry from molecular tensegrity: a case study of gas-phase MX2 compounds}, journal = {Current Science}, volume = {90}, number = {9}, year = {2006}, month = {MAY}, pages = {1251-1253}, publisher = {CURRENT SCIENCE ASSN}, type = {Article}, address = {C V RAMAN AVENUE, PO BOX 8005, BANGALORE 560 080, INDIA}, abstract = {

We define a tensegrity factor, t(00)(+/-), for X-M-X linkages of gas-phase MXn compounds (X is an atom of an insulating element) that is a measure of the matching of {\textquoteleft}ideal{\textquoteright} 1,2-(single-bonded) M-X distance, d(MX)(00), to the {\textquoteleft}ideal{\textquoteright} (non-bonded) 1,3-X{\textendash}-X distances, d(MX)(00). The actually observed 1,3-distance, d(XX) is given (within 1\% error) by 2CR(X)/F-S, where F-S (= 2-1.41(00)(+/-)) is shown to be an ab initio quantity with no adjustable parameter, no dependence on actual M-X distance or bond order and with 2CR(X) depending only on whether M is an atom of an insulating element (2CR(X) =d(XX)(00)) or whether M is metallic (2CR(X) = 1.1d(XX)(00)). This is illustrated for gas-phase MX2 compounds.

}, keywords = {gas-phase, molecular geometry, MX2 compounds, tensegrity}, issn = {0011-3891}, author = {Ganguly, Parthasarathy} } @article { ISI:000242621800023, title = {Molecular interactions between the specialist herbivore Manduca sexta (Lepidoptera, Sphingidae) and its natural host Nicotiana attenuata. VII. changes in the plant{\textquoteright}s proteome}, journal = {Plant Physiology}, volume = {142}, number = {4}, year = {2006}, month = {DEC}, pages = {1621-1641}, publisher = {AMER SOC PLANT BIOLOGISTS}, type = {Article}, address = {15501 MONONA DRIVE, ROCKVILLE, MD 20855 USA}, abstract = {

When Manduca sexta attacks Nicotiana attenuata, fatty acid-amino acid conjugates (FACs) in the larvae{\textquoteright}s oral secretions (OS) are introduced into feeding wounds. These FACs trigger a transcriptional response that is similar to the response induced by insect damage. Using two-dimensional gel electrophoresis, matrix-assisted laser desorption ionization-time of flight, and liquid chromatography-tandem mass spectrometry, we characterized the proteins in phenolic extracts and in a nuclear fraction of leaves elicited by larval attack, and/or in leaves wounded and treated with OS, FAC-free OS, and synthetic FACs. Phenolic extracts yielded approximately 600 protein spots, many of which were altered by elicitation, whereas nuclear protein fractions yielded approximately 100 spots, most of which were unchanged by elicitation. Reproducible elicitor-induced changes in 90 spots were characterized. In general, proteins that increased were involved in primary metabolism, defense, and transcriptional and translational regulation; those that decreased were involved in photosynthesis. Like the transcriptional defense responses, proteomic changes were strongly elicited by the FACs in OS. A semiquantitative reverse transcription-PCR approach based on peptide sequences was used to compare transcript and protein accumulation patterns for 17 candidate proteins. In six cases the patterns of elicited transcript accumulation were consistent with those of elicited protein accumulation. Functional analysis of one of the identified proteins involved in photosynthesis, RuBPCase activase, was accomplished by virus-induced gene silencing. Plants with decreased levels of RuBPCase activase protein had reduced photosynthetic rates and RuBPCase activity, and less biomass, responses consistent with those of herbivore-attacked plants. We conclude that the response of the plant{\textquoteright}s proteome to herbivore elicitation is complex, and integrated transcriptome-proteome-metabolome analysis is required to fully understand this ubiquitous ecological interaction.

}, issn = {0032-0889}, doi = {10.1104/pp.106.088781}, author = {Giri, Ashok P. and Wuensche, Hendrik and Mitra, Sirsha Sribas and Zavala, Jorge A. and Muck, Alexander and Svatos, Ales and Baldwin, Ian T.} } @article { ISI:000243169700025, title = {Molecular tensegrity: predicting 1,3-X{\textendash}-X distance in gas-phase MXn (n <= 4) compounds from atomic sizes}, journal = {Current Science}, volume = {91}, number = {11}, year = {2006}, month = {DEC}, pages = {1505-1508}, publisher = {CURRENT SCIENCE ASSN}, type = {Article}, address = {C V RAMAN AVENUE, PO BOX 8005, BANGALORE 560 080, INDIA}, abstract = {

This article extends an earlier definition(1) and use of molecular tensegrity for obtaining quantitatively the 1,3-non-bonded distances in gas-phase MX2 compounds to nearly 160 gas-phase MXn (n \<= 4) inorganic compounds (including those of transition metal elements), once a transferable {\textquoteleft}core{\textquoteright} atomic size is specified. The simple principles behind this methodology (involving only linear equations), its quantitative character, its transparency, its portability and its generality account very simply for molecular geometry in such compounds without requiring earlier theoretical methodologies. We also establish clear distinction in the prescription for obtaining the 1,3-distance when M is an atom of a metallic or insulating element.

}, keywords = {Atomic size, gas phase, molecular tensegrity, non-bonded distance}, issn = {0011-3891}, author = {Ganguly, Parthasarathy} } @article {43385, title = {Morphological mutants of gibberella fujikuroi for enhanced production of gibberellic acid}, journal = {Journal of Applied Microbiology}, volume = {100}, year = {2006}, month = {JAN}, pages = {65-72}, abstract = {

Aims: To examine the production of gibberellic acid by selected morphological mutants of Gibberella fujikuroi in liquid cultures. Methods and Results: Mutants of G. fujikuroi having different morphological characteristics were selected after UV irradiation. The production of gibberellic acid by mutants that had different hyphal lengths was examined in shake flasks in media with different concentrations of nutrients as well as different volumes of the medium. Fed-batch fermenter study was performed to evaluate the mutant Mor-25 for growth and production of gibberellic acid. The broth was analysed by high performance liquid chromatography for fusaric acid, the common mycotoxin produced by strains of Fusarium. A variety of morphological mutants having different mycelial and soluble pigmentation as well as colony morphologies were generated from G. fujikuroi upon exposure to UV radiation. A nonpigmented mutant (Car-1) was selected as intermediate parent and later, mutants Mor-1 and Mor-25 were selected based on their distinct morphology. The colonies on regeneration agar plates were small, compact and dry. In liquid medium, mutant Mor-25 grew in a micro-pelleted form and the mycelium had short, highly branched hyphae, curly at tips with thick, swollen cells. Mutant Mor-25 grew rapidly in a low-cost medium containing defatted groundnut flour, sucrose and salts. In media with higher nutrient concentrations as well as larger volumes, it produced twofold more gibberellic acid than the parent. Fusaric acid, the common mycotoxin, was absent in the fermentation broth of mutant Mor-25. The mutants have been deposited in National Collection of Industrial Microorganisms (NCIM), National Chemical Laboratory, Pune, India under following culture collection numbers (Car-1, NCIM 1323; Mor-1, NCIM 1322; and Mor-25, NCIM 1321). Conclusion: Growth of unpigmented, morphological mutants of G. fujikuroi that led to lower viscosity in fermentation broth resulted in increased production of gibberellic acid. Significance and Impact of Study: The use of morphological mutants that have lower viscosity in liquid cultures for gibberellic acid production is not reported earlier. Similar mutants can be useful for other types of fungal fermentations also.

}, doi = {10.1111/j.1365-2672.2005.02754.x}, author = {Lale, Geetanjali and Jogdand, Vitthal V. and Gadre, Ramchandra V.} } @article {REDDY, title = {Macroporous beads for lipase immobilization: kinetic resolution of a racemic drug intermediate}, journal = {Journal of Bioactive and Compatible Polymers}, volume = {22}, number = {2}, year = {2007}, month = {MAR}, pages = {174-194}, publisher = {HORTICULTURAL SOC INDIA}, type = {Article}, address = {DIV FRUITS \& HORTICULTURAL TECHNOL, INDIAN AGRICULTURAL RESEARCH INST, NEW DELHI, 110 012, INDIA}, abstract = {

{Lipase isolated from Arthrobacter sp. (RRLJ-1, MTCC No. 5125, named ABL), is effective in resolving a wide range of racemic drug intermediates. In this study, ABL was immobilized on a series of synthetic macroporous epoxy copolymers beads with varying pore sizes, surface area and hydrophobicity. Poly(glycidyl methacrylate-co-ethylene dimethacrylate) beads, with 75\% crosslink density and 10\% of epoxy groups modified with dibutyl amine [

}, keywords = {auxin pulse, coco-peat, grape, micropropagation, plantlet survival}, issn = {0972-8538}, author = {Bhushan, Indu and Parshad, Rajinder and Qazi, G. N. and Ingavle, Ganesh C. and Jamalpure, Trupti M. and Rajan, C. R. and Ponrathnam, Surendra and Gupta, V. K.} } @article { ISI:000249655500007, title = {Magnetic transition and large magnetocaloric effect associated with surface spin disorder in Co and CocoreAgshell nanoparticles}, journal = {Journal of Physical Chemistry C}, volume = {111}, number = {38}, year = {2007}, month = {SEP}, pages = {14060-14066}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

We report a reversible, large magnetocaloric effect in the vicinity of a low-temperature magnetic transition in Co and CocoreAgshell nanoparticles synthesized using a wet chemical method. The as-synthesized assembly of the particles shows a sharp low-temperature peak in the zero-field-cooled (ZFC) magnetization well below the blocking transition temperature, and this feature is associated with the surface spin disorder. Co nanoparticles show a large increase in the magnetic entropy at around 15 K with a peak value of nearly 2.25 J/K center dot kg for an applied field of 30 kOe. A similar trend is also observed in the silver-coated Co particles. These are some of the largest NICE values observed in nanoparticles to date. The features are ascribed to the low-temperature spin-glass-like freezing transition associated with the surface spins in the shell region that is distinct from the behavior of core spins. Our studies reveal that manipulating the surface anisotropy in core-shell nanoparticles has the potential to lead to a large NICE effect and thus prove to be useful for magnetic refrigeration.

}, issn = {1932-7447}, doi = {10.1021/jp073274i}, author = {Poddar, P. and Srinath, S. and Gass, James and Bhagavatula L. V. Prasad and Srikanth, H.} } @article { ISI:000245041400042, title = {Mass transfer in bubble column reactors: effect of bubble size distribution}, journal = {Industrial \& Engineering Chemistry Research}, volume = {46}, number = {7}, year = {2007}, month = {MAR}, pages = {2205-2211}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Mass transfer in a bubble column is analyzed in a different perspective. The experiments were performed in a bubble column reactor that was operated in a regime where the overall rate of absorption of gas into liquid was dependent on both the mass-transfer coefficient and the rate of reaction. Homogeneous catalytic oxidation of sodium sulfite was considered as a model reaction. The local instantaneous velocity data was measured using LDA in the presence of reaction and was used to yield the bubble size distribution at several locations in the column. The role of individual bubble size during mass transfer with chemical reaction was observed to vary. The findings suggest that a narrow bubble size distribution would help to achieve uniformity in the performance at bubble scale, so that an identical regime of mass transfer with reaction exists at the individual bubble level.

}, issn = {0888-5885}, doi = {10.1021/ie061015u}, author = {Kulkarni, Amol A.} } @article { ISI:000250060600014, title = {Mechanistic investigations of phase behavior in Eudragit (R) blends}, journal = {International Journal of Pharmaceutics}, volume = {343}, number = {1-2}, year = {2007}, month = {OCT}, pages = {106-121}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Blends of Eudragit (R) E (EE) and polymeric excipients using thermal analysis and FTIR spectroscopy were examined. The interactions amongst the blend components were quantified in terms of parameters K-1 and K-2 in Schneider equation and were explained on the basis of interactions between the functional groups of the blend constituents investigated by FTIR spectroscopy. EE formed miscible blends with EC and polyelectrolyte complexes increasing in strength in the order: ES \< HPMCP \< CAP \< EL. From the T-g data the weight fraction of EE in the polyelectrolyte complex was determined. The importance of formulating polyelectrolyte complexes in stoichiometric ratios has been highlighted. The duration over which the release can be sustained by polyelectrolyte complexes has been correlated with equilibrium swelling of the polyelectrolyte complex and parameter K, for the first time. This would help in the choice of blend constituents and composition to tailor drug release. (C) 2007 Elsevier B.V. All rights reserved.

}, keywords = {degree of swelling, Glass transition temperature, miscibility, polyelectrolyte complex, polymer blends, polymer-polymer interactions}, issn = {0378-5173}, doi = {10.1016/j.ijpharm.2007.05.033}, author = {Menjoge, Anupa R. and Kulkarni, M. G.} } @article { ISI:000251068800001, title = {Metal complexes of crosslinked chitosans. part II. an investigation of their hydrolysis to chitooligosaccharides using chitosanase}, journal = {International Journal of Biological Macromolecules}, volume = {41}, number = {5}, year = {2007}, month = {DEC}, pages = {491-496}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

This paper investigates the behavior of crosslinked chitosans and metal-complexed crosslinked chitosans under similar hydrolytic conditions. Crosslinked chitosans with trimellitic anhydride, diisocyanatohexane, and dibromodecane as crosslinking agents under heterogenous reaction conditions were used as metal complexing agents by equilibrating them with metal salts such as ZnCl2, MnSO4, CuSO4, CdSO4, Pb(NO3)(2), and HgCl2. Crosslinked chitosan without metal complexation had the same hydrolytic behavior as uncrosslinked chitosan. However, when the crosslinked chitosans were complexed with metals, their rates of hydrolysis and extent of hydrolysis were significantly reduced. Thus, while for chitosan about 840 mu g/ml reducing sugar was produced in 4 h time, and 780 mu g/ml was produced for diisocyanatohexane crosslinked chitosan, only 400 mu g/ml and 320 [mu g/ml reducing sugars were produced for cadmium sulfate with crosslinked chitosan and diisocyanatohexane crosslinked chitosan, respectively. Similar results are obtained for other crosslinking agents. Studies on preincubation of the metal with the enzyme show that of the metals studied, Mn has no effect on preincubatioin with the enzyme, Hg, Cd, Pb, and Cu completely deactivates the enzyme, while Zn reduces the enzyme activity by about 43.3\%. Preincubation of the metal salts with the chitosan shows that Hg and Cu completely deactivate the molecule from enzyme hydrolysis, Cd and Zn inactivate it to the extent of 56.8\% and 43.3\%, respectively, while Mn has no effect. Availability of the amino functions seems to be a key feature for the chitosanase to hydrolyze the chitosan polymer. This was also proved by the significant increase in the extent of hydrolysis for chitosan samples with 88\% (final value 1120 mu g/ml reducing sugar) and 85\% deacetylation (final value 840 mu g/ml reducing sugar). HPIC studies of the products show that a variety of oligomers are produced in the chitosanase enzyme hydrolytic reaction. (C) 2007 Elsevier B.V. All rights reserved.

}, keywords = {chitooligosaccharides, Chitosan, chitosanase hydrolysis, Crosslinked chitosan, metal-complexed crosslinked chitosan}, issn = {0141-8130}, doi = {10.1016/j.ijbiomac.2007.06.009}, author = {Trimukhe, K. D. and Bachate, S. and Gokhale, D. V. and Varma, Anjanikumar} } @article {sanjayan, title = {Metal-organic hybrids of 1,3,5-tris(4-pyridylsulfanylmethyl)-2,4,6-trimethylbenzene with mercuric halides}, journal = {European Journal of Inorganic Chemistry}, number = {8}, year = {2007}, month = {MAR}, pages = {1150-1158}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, type = {Article}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {Synthesis and solid-state structure elucidation of metal-organic hybrids of 1,3,5-tris(4-pyridylsulfanylmenthyl)-2,4,6-trimethylbenzene with Hg(II) halides (HgCl(2), HgBr(2), and HGI(2)) are reported. In the metal-hybrids of L(1), a reaction with HgCl(2) in dmso as well as in dmf gave host-guest complexes, 1a and 1b, respectively, with the corresponding solvent of crystallization as the guests, while a reaction with HgI(2) gave open-frame network structures without any solvent of crystallization from both dmso and dmf (1c). However, reaction with HgBr(2) gave crystals of two different morphologies from each solvent dmso and dmf (1d-1f), which corresponds to the structures with and without solvent of crystallization that resemble the related structures formed by HgCl(2) and HgI(2), respectively. Three-dimensional structures of all the compounds were characterized by single-crystal X-ray diffraction methods. While 1a and 1b crystallize in triclinic P (1) over bar space groups 1a: a = 9.049(2), b = 13.646(4), c = 16.298(4) angstrom, a = 111.99(1), beta = 90.43(1), gamma = 101.57(1)degrees, Z = 2, V = 1820.6(8) angstrom(3), 1b: a = 8.9799(3), b = 13.611(5), c = 16.355(5) angstrom, a = 111.57(1), beta = 92.37(1), gamma = 101.07(1)degrees, Z = 2, V = 1810.05(11) angstrom(3) complexes 1c-1f crystallize into monoclinic space groups [1c: C2/c, a = 27.661(7), b = 18.821(4), c = 15.786(4) angstrom, beta = 113.13(1), Z = 4, V = 7558(3) angstrom(3), 1d: P2(1)/c, a = 17.950(5), b = 9.031(2), c = 22.200(6) angstrom, beta = 113.62(1), Z = 4, V = 3297.3(15) angstrom(3), 1e: C2/c, a = 26.753(15), b = 18.415(10), c = 14.940(7) angstrom, beta = 109.50(1), Z = 4, V = 6938(6) angstrom(3), 1f: P2(1)/n, a = 17.697(10), b = 9.224(5), c = 21.933(12) angstrom, beta = 112.50(1), Z = 4, V = 3308(3) angstrom(3)]. ((c) Wiley-VCH Verlag GmbH \& Co. KGaA, 69451 Weinheim, Germany, 2007).}, keywords = {Biomass, dominant, Modelling, pyrolysis shrinkage}, issn = {0196-8904}, doi = {10.1002/ejic.200600867}, author = {PrakashaReddy, Jayarama and Pedireddi, Venkateswara Rao} } @article { ISI:000248145900007, title = {MgBr2-mediated ionic Diels-Alder reaction of acetals of alpha,beta-unsaturated aldehydes and ketones with 1,3-dienes}, journal = {Synthetic Communications}, volume = {37}, number = {14}, year = {2007}, month = {JUL}, pages = {2337-2343}, publisher = {TAYLOR \& FRANCIS INC}, type = {Article}, address = {325 CHESTNUT ST, SUITE 800, PHILADELPHIA, PA 19106 USA}, abstract = {

A facile, mild, and efficient methodology for the ionic Diels-Alder reaction of acetals of alpha,beta-unsaturated ketones and aldehydes as dienophiles with various 1,3- dienes employing MgBr2 as the Lewis acid catalyst to furnish corresponding Diels-Alder adducts at ambient temperature is described.

}, keywords = {acetals, Catalysts, Diels-Alder reactions, dienes}, issn = {0039-7911}, doi = {10.1080/00397910701410814}, author = {Chavan, Subhash P. and Ethiraj, Krishna S. and Dantale, Shubhada W.} } @article { ISI:000251643300013, title = {Micropropagation of mature pongamia pinnata pierre}, journal = {In Vitro Cellular \& Developmental Biology-Plant}, volume = {43}, number = {6}, year = {2007}, month = {DEC}, pages = {608-613}, publisher = {SPRINGER}, type = {Article}, address = {233 SPRING STREET, NEW YORK, NY 10013 USA}, abstract = {

Murashige and Skoog{\textquoteright}s (MS) basal medium with benzylaminopurine (BA), kinetin (KN), zeatin (Z), and thidiazuron (TDZ) were tested for induction of multiple shoots from mature-tree-derived axillary meristems of Pongamia pinnata. Sprouting of buds was 64\% on medium devoid of plant growth regulators (PGR). Incorporation of BA, KN, or Z was ineffective in enhancing sprouting frequency or induction of multiple shoots. Sprouting was completely suppressed in the presence of TDZ. Caulogenic buds appeared in nodal meristems of these explants after withdrawal of TDZ. The number of shoot buds was more on explants precultured in higher concentrations. At higher concentrations of this PGR, a swelling developed at the axil. Multiple shoot primordia appeared and differentiated from this swelling after culturing these explants on MS medium for six passages of 2 wk each. Shoots were harvested and cultured on 0.45 mu M TDZ for further proliferation. Primary explants after harvesting of shoots were identified as {\textquoteleft}stump{\textquoteright}. Reculturing of stumps on 0.45 mu M TDZ produced more shoots. This step was followed for six cycles to obtain additional shoots in each cycle. Shoots maintained on 0.45 mu M TDZ elongated and rooted (70\%) on growth regulator-free medium. Rooted shoots (65\%) survived transfer to a sand/soil mixture. This report describes the protocol for micropropagation of P. pinnata using mature-tree-derived nodal meristems. Recycling of mature stock to produce a stream of useable shoots for subculturing and eventual stabilization is of great value and can possibly be generalized as an isolation protocol especially for woody species. Repeated proliferation of caulogenic buds from the same origin may also find application in rescue of endangered germplasm.

}, keywords = {Biodiesel, Pongam, Pongamia, shoot differentiation, thidiazuron}, issn = {1054-5476}, doi = {10.1007/s11627-007-9049-2}, author = {Sujatha, K. and Hazra, Sulekha} } @article { ISI:000249699500005, title = {Mitochondrial haplotypes reveal a strong genetic structure for three Indian sheep breeds}, journal = {Animal Genetics}, volume = {38}, number = {5}, year = {2007}, month = {OCT}, pages = {460-466}, publisher = {BLACKWELL PUBLISHING}, type = {Article}, address = {9600 GARSINGTON RD, OXFORD OX4 2DQ, OXON, ENGLAND}, abstract = {

This survey represents the first characterization of mitochondrial DNA diversity within three breeds of Indian sheep (two strains of the Deccani breed, as well as the Bannur and Garole breeds) from different geographic regions and with divergent phenotypic characteristics. A 1061-bp fragment of the mitochondrial genome spanning the control region, a portion of the 12S rRNA gene and the complete phenyl tRNA gene, was sequenced from 73 animals and compared with the corresponding published sequence from European and Asian breeds and the European Mouflon (Ovis musimon). Analysis of all 156 sequences revealed 73 haplotypes, 52 of which belonged to the Indian breeds. The three Indian breeds had no haplotypes in common, but one Indian haplotype was shared with European and other Asian breeds. The highest nucleotide and haplotype diversity was observed in the Bannur breed (0.00355 and 0.981 respectively), while the minimum was in the Sangamneri strain of the Deccani breed (0.00167 and 0.882 respectively). All 52 Indian haplotypes belonged to mitochondrial lineage A. Therefore, these Indian sheep are distinct from other Asian and European breeds studied so far. The relationships among the haplotypes showed strong breed structure and almost no introgression among these Indian breeds, consistent with Indian sheep husbandry, which discourages genetic exchange between breeds. These results have implications for the conservation of India{\textquoteright}s ovine biodiversity and suggest a common origin for the breeds investigated.

}, keywords = {Genetic diversity, Indian sheep, mitochondrial DNA, mitochondrial lineage, phylogeographic distribution, sheep domestication}, issn = {0268-9146}, doi = {10.1111/j.1365-2052.2007.01636.x}, author = {Pardeshi, V. C. and Kadoo, Narendra Y. and Sainani, Mohini N. and Meadows, J. R. S. and Kijas, J. W. and Gupta, Vidya S.} } @article { ISI:000251763600036, title = {Modeling of bubble column slurry reactor for reductive alkylation of p-phenylenediamine}, journal = {Chemical Engineering Science}, volume = {62}, number = {24, SI}, year = {2007}, note = {8th International Conference on Gas-Liquid and Gas-Liquid-Solid Reactor Engineering, Indian Inst Technol Delhi, New Delhi, INDIA, DEC 16-19, 2007}, month = {DEC}, pages = {7290-7304}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, type = {Article}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

A bubble column slurry reactor (BCSR) model has been developed for the reductive alkylation of p-phenylenediamine (PPDA) with methyl ethyl ketone (MEK) to N, N{\textquoteright}-di-secondary-alkyl-p-phenylenediamine (Di-amine). This particular reaction system is commercially relevant and involves a combination of parallel and consecutive reactions comprising equilibrium non-catalytic (homogeneous) and catalytic (heterogeneous) steps. The proposed model is based on the {\textquoteleft}mixing cell approach{\textquoteright}. In this work the mixing cell approach has been extended by including a liquid backflow stream from all but the bottommost mixing cell. The model incorporates the contributions of gas-liquid and liquid-solid mass transfer, heat effects, and complex multistep reaction kinetics. CFD model is used to estimate the extent of backflow among mixing cells and its dependence on operating parameters. The effect of gas and liquid velocities, catalyst loading, inlet PPDA concentration, and temperature on the conversion, selectivity, global rate of hydrogenation, and temperature rise is discussed. The comparison of the current approach with the traditional mixing cell model is discussed. The BCSR model presented here will be useful to provide guidelines for designing and improving overall performance of bubble column reactors. (C) 2007 Elsevier Ltd. All rights reserved.

}, keywords = {bubble columns, CFD, kinetics, Mathematical modeling, Reductive alkylation}, issn = {0009-2509}, doi = {10.1016/j.ces.2007.08.065}, author = {Chaudhari, Amit S. and Rampure, Mohan R. and Ranade, Vivek V. and Jaganathan, Rengaswamy and Chaudhari, Raghunath V.} } @article { ISI:000247546800001, title = {Modified nucleic acid substructures in medicinal chemistry and drug development}, journal = {Current Topics in Medicinal Chemistry}, volume = {7}, number = {7}, year = {2007}, month = {JAN}, pages = {639}, publisher = {BENTHAM SCIENCE PUBL LTD}, type = {Article}, address = {EXECUTIVE STE Y26, PO BOX 7917, SAIF ZONE, 1200 BR SHARJAH, U ARAB EMIRATES}, issn = {1568-0266}, doi = {10.2174/156802607780487731}, author = {Kumar, Vaijayanti A.} } @article { ISI:000250584500016, title = {Multiutility sophorolipids as nanoparticle capping agents: synthesis of stable and water dispersible Co nanoparticles}, journal = {Langmuir}, volume = {23}, number = {23}, year = {2007}, month = {NOV}, pages = {11409-11412}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Sophorolipids are a class of glycolipids that can be obtained from fatty acids by simply treating them with yeast cells (Candida bombicola, ATCC 22214) and glucose. In this letter, we demonstrate the application of sophorolipids obtained from oleic acid as a capping agent for Co nanoparticles. Upon capping the nanoparticle surface, the sugar moiety of these sophorolipids is exposed to the solvent environment, making the nanoparticles stable and water-redispersible.

}, issn = {0743-7463}, doi = {10.1021/la702931j}, author = {Kasture, Manasi and Singh, Sanjay and Patel, Pitamber and Joy, Pattayil Alias and Prabhune, Asmita and Ramana, C. V. and Bhagavatula L. V. Prasad} } @article { ISI:000261061100016, title = {Magnetic and Mossbauer spectroscopic studies of NiZn ferrite nanoparticles synthesized by a combustion method}, journal = {Hyperfine Interactions}, volume = {183}, number = {1-3}, year = {2008}, month = {APR}, pages = {99-107}, publisher = {SPRINGER}, address = {VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS}, abstract = {

The properties of nanocrystalline Ni(0.5)Zn(0.5)Fe(2)O(4) synthesized by an auto-combustion method have been investigated by magnetic measurements and Mossbauer spectroscopy. The as-synthesized single phase nanosized ferrite powder is annealed at different temperatures in the range 673-1,273 K to obtain nanoparticles of different sizes. The powders are characterized by powder X-ray diffraction, vibrating sample magnetometer, transmission electron microscopy and Mossbauer spectroscopy. The as-synthesized powder with average particle size of similar to 9 nm is superparamagnetic. Magnetic transition temperature increases up to 665 K for the nanosized powder as compared to the transition temperature of 548 K for the bulk ferrite. This has been confirmed as due to the abnormal cation distribution, as evidenced from room temperature Mossbauer spectroscopic studies.

}, keywords = {Ferrite, magnetic properties, Mossbauer spectroscopy, Nanoparticles}, issn = {0304-3843}, doi = {10.1007/s10751-008-9736-3}, author = {Sreeja, V. and Vijayanand, S. and Deka, Sasanka and Joy, Pattayil Alias} } @article { ISI:000259602400109, title = {Manufacturing of tinidazole by recovering and recycling catalyst}, journal = {Asian Journal of Chemistry}, volume = {20}, number = {4}, year = {2008}, month = {APR}, pages = {3289-3291}, publisher = {ASIAN JOURNAL OF CHEMISTRY}, address = {11/100 RAJENDRA NAGAR, SECTOR 3,, SAHIBABAD 201 005, GHAZIABAD, INDIA}, abstract = {

In this paper, the recycle process of tungstic acid by recovering it from waste during the manufacture of tinidazole is described. The recovered tungstic acid gives desired quality and quantity of tinidazole.

}, keywords = {Recovery, tinidazole, tungstic acid}, issn = {0970-7077}, author = {Dongare, Mohan K. and Chandorkar, J. G. and Rode, C. V.} } @article { ISI:000256920000046, title = {MCM-41-supported organometallic-derived nanopalladium as a selective hydrogenation catalyst}, journal = {Journal of Physical Chemistry C}, volume = {112}, number = {25}, year = {2008}, month = {JUN}, pages = {9428-9433}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Palladium nanocatalysts have been prepared by anchoring (eta(3)-C(3)H(5))(2)Pd(2)Cl(2) onto dian-tine-functionalized MCM-41 supports followed by reaction with hydrogen under catalytic conditions. The catalyst precursor and used catalyst have been studied by solid-state NMR ((13)C, (29)Si), XPS, and TEM. The organometallic-derived catalyst exhibits the best performance (activity and selectivity) to date toward the selective hydrogenation of industrially relevant o- and m-chloronitrobenzene to the corresponding chloroaniline derivatives and is distinctly superior to 5\% Pd/C. Grazing angle XPS studies reveal that conversion of the tethered molecular species to the nanoparticles of palladium produces a core-shell nanostructure.

}, issn = {1932-7447}, doi = {10.1021/jp8007656}, author = {Maity, Niladri and Rajamohanan, Pattuparambil R. and Ganapathy, Subramanian and Gopinath, Chinnakonda S. and Bhaduri, Sumit and Lahiri, Goutam Kumar} } @article { ISI:000257904900015, title = {MCM-41-supported ruthenium carbonyl cluster-derived catalysts for asymmetric hydrogenation reactions}, journal = {Applied Catalysis A-General}, volume = {344}, number = {1-2}, year = {2008}, month = {JUL}, pages = {124-130}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

{The anionic ruthenium carbonyl cluster [Ru-4(mu-H)(3)(CO)(12)](-) has been ion-paired with (3-chloropropyl)-trimethoxysilyl-cinchonidium or sparteinium groups chemically bound to the surfaces of MCM-41 [(MCM-41-)(-O)(3)SiCH2CH2CH2NR3+Cl-

}, keywords = {asymmetric catalysis, functionalized MCM-41, hydrogenation catalysts, nanocatalyst, ruthenium carbonyl cluster}, issn = {0926-860X}, doi = {10.1016/j.apcata.2008.04.009}, author = {Indra, Arindam and Basu, Susmit and Kulkarni, Dhanashree G. and Gopinath, Chinnakonda S. and Bhaduri, Sumit and Lahiri, Goutam Kumar} } @article { ISI:000254833600003, title = {Media optimization for the production of cephalosporin C acylase from a novel bacterial source: alcaligenes xylosoxidans MTCC*491}, journal = {Research Journal of Biotechnology}, volume = {3}, number = {1}, year = {2008}, month = {FEB}, pages = {16-21}, publisher = {RESEARCH JOURNAL BIOTECHNOLOGY}, address = {SECTOR A-80, SCHEME NO 54, VIJAY NAGAR, A B ROAD, INDORE, 452 010 MP, INDIA}, abstract = {

The Gram-negative bacterium Alcaligenes xylosoxidans MTCC *491 has been studied for the production of cephalosporin C acylase (CCA), a pharmaceutically important enzyme. The enzyme hydrolyses cephalosporin C (CPC), a natural product, to 7-aminocephalosporanic acid, a key intermediate in the production of semisynthetic cephalosporin antibiotics. Effect of medium, pH, temperature, carbon source, nitrogen source and incubation time, on the production of CCA was studied. 7.7 IU/ml activity was obtained when Luria Bertani broth (LB) was used as a fermentation medium. Glucose and galactose increased the enzyme activity by 9 \% and 22 \%, while all the nitrogen sources tested showed a repressive effect. Maximum CCA activity was observed around the 5(th) day of incubation indicating potential role of CCA in secondary metabolism. pH 8.0 and 40 degrees C were found to be the optimum conditions for acylase activity.

}, keywords = {alcaligenes xylosoxidans MTCC*491, cephalosporin C (CPC), cephalosporin C acylase (CCA), fermentation carbon source, nitrogen source}, issn = {0973-6263}, author = {Nupura, Hirve and Asmita, Tingare and Sharat, B. and Asmita, Prabhune} } @article { ISI:000251870400005, title = {Microwave assisted low temperature rapid synthesis of manganite system using La0.67Ce0.03Sr0.3MnO3 mini-cavity furnace}, journal = {Materials Letters}, volume = {62}, number = {2}, year = {2008}, month = {JAN}, pages = {191-193}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Amorphous La0.7Sr0.3MnO3 (LSMO) and La0.7Ca0.3MnO3 (LCMO) precursor powders synthesized by the citrate gel method at 673 K, have been found to crystallize by microwave irradiation in just 60 s using La0.67Ce0.03Sr0.3MnO3 (Ce-LSMO) as couplant. This is the lowest temperature treatment and synthesis time so far reported in literature for the fort-nation of manganite systems. Using ceramic route, the same amorphous samples crystallize on heat treatment only at temperatures greater than 1000 K. The microwave heating through this method is novel and has tremendous potential for accelerating the evolution of the product phase in very shorter durations, with just low temperature processing of the precursors, which cannot be realized in normal process. (c) 2007 Elsevier B.V. All rights reserved.

}, keywords = {Citrate gel method, LSMO, Manganites, Microwave, Oxides}, issn = {0167-577X}, doi = {10.1016/j.matlet.2007.05.002}, author = {Kale, Sangeeta N. and Rajagopal, Rajashree and Mona, J. and Londhe, D. P. and Joshi, Rakesh S. and Jagadale, Tushar C. and Satyanarayana, C. and Ravi, V.} } @article { ISI:000256931600006, title = {Microwave studies on synthesis of biologically active chalcone derivatives}, journal = {Indian Journal of Chemistry Section B-Organic Chemistry Including Medicinal Chemistry}, volume = {47}, number = {6}, year = {2008}, month = {JUN}, pages = {927-931}, publisher = {COUNCIL SCIENTIFIC \& INDUSTRIAL RES}, address = {ANUSANDHAN BHAWAN, 2 RAFI MARG, NEW DELHI, 110001, INDIA}, abstract = {

Synthesis of pyrazole derivative using microwave energy has been carried out. The compound 1-[4-(2-hydroxy-ethoxy)-phenyl]-ethanone, is prepared from p-hydroxy-acetophenone and 2-chloro-ethanol. Chalcone derivative has been prepared by the condensation reaction of 1-[4-(2-hydroxy-ethoxy)-phenyl]- ethanone with 4-chlorobenzaldehyde. This chalcone. derivative cyclised with hydrazine hydrate and glacial acetic acid under microwave irradiation conditions give pyrazole derivative. These products have been characterized by detailed spectral analysis and have been screened for their antimicrobial activity, against Escherichia coli, Proteus vulgaris, and Salmonella typhimurium.

}, keywords = {Antimicrobial activity, chalcones, Pyrazole}, issn = {0376-4699}, author = {Katade, Sushama and Phalgune, Usha and Biswas, Sujata and Wakharkar, Radhika and Deshpande, Nirmala} } @article { ISI:000254672800002, title = {Modeling of a fluidized bed propylene polymerization reactor operated in condensed mode}, journal = {Journal of Applied Polymer Science}, volume = {108}, number = {4}, year = {2008}, month = {MAY}, pages = {2067-2076}, publisher = {JOHN WILEY \& SONS INC}, type = {Article}, address = {111 RIVER ST, HOBOKEN, NJ 07030 USA}, abstract = {

The gas-phase polymerization of propylene is one of the most widely accepted and commercially used processes for the manufacture of polypropylene (PP). Because of the highly exothermic nature of polymerization reactions, temperature runaway and subsequent polymer melting and agglomeration may occur, and the reactor has to be operated in a small operating window for safety. The addition of liquid monomer for heat removal (condensed mode) broadens the operating window and can substantially increase (by 50-100\%) the capacity of given reactor hardware. This article describes the extension of a comprehensive mathematical model for the simulation of fluidized bed PP reactors to include the condensed mode of operations. The model is used to determine the influence of the operating parameters on the polymer properties and particle size distribution. The model is also used to determine the effects of two active sites and the reaction kinetics on macroscopic variables. The developed framework is useful for simulating multimonomer, multisite Ziegler-Natta-type olefin fluidized bed polymerization reactors operated under condensed mode. (C) 2008 Wiley Periodicals, Inc. J Appl Polym Sci 108: 2067-2076, 2008.

}, keywords = {Modeling, Polyolefins, Ziegler-Natta polymerization}, issn = {0021-8995}, doi = {10.1002/app.27748}, author = {Utikar, Ranjeet P. and Harshe, Yogesh M. and Mehra, Anurag and Ranade, Vivek V.} } @article { ISI:000261711400041, title = {Molecular association via halogen bonding and other weak interactions in the crystal structures of 11-bromo-12-oxo-5 beta-cholan derivatives}, journal = {Journal of Molecular Structure}, volume = {892}, number = {1-3}, year = {2008}, month = {DEC}, pages = {246-253}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Methyl 3 alpha,7 alpha-diacetoxy-12-oxo-5 beta-cholan-24-oate 2, methyl 11 alpha-bromo-3 alpha,7 alpha-diacetoxy-12-oxo-5 beta-cholan-24-oate 3, methyl 11 beta-bromo-3 alpha,7 alpha-diacetoxy-12-oxo-5 beta-cholan-24-oate 4 and methyl 11,11-dibromo-3 alpha,7 alpha-diacetoxy-12-oxo-5 beta-cholan-24-oate 5 were synthesized. The crystal structures of these molecules were resolved to study the effect of bulky bromine atom in the steroid skeleton of cholic acid with different stereo-chemical orientations at C-11 on the two-dimensional arrangement of molecules and solid-state properties. All the molecules associate only via weak intermolecular interactions in their crystal structures, notable one being the Halogen Bonded assembly (C-Br center dot center dot center dot O) in 5. (C) 2008 Elsevier B.V. All rights reserved.

}, keywords = {11-Bromosteroids, Cholic acid, crystal structure, Halogen bonding}, issn = {0022-2860}, doi = {10.1016/j.molstruc.2008.05.051}, author = {Salunke, Deepak B. and Hazra, Braja G. and Gonnade, Rajesh G. and Pore, Vandana S. and Bhadbhade, Mohan M.} } @article { ISI:000261582300006, title = {Molecular dynamics of copolyester/clay nanocomposites as investigated by viscoelastic and dielectric analysis}, journal = {Journal of Polymer Science Part B-Polymer Physics}, volume = {46}, number = {23}, year = {2008}, month = {DEC}, pages = {2539-2555}, publisher = {JOHN WILEY \& SONS INC}, type = {Article}, address = {111 RIVER ST, HOBOKEN, NJ 07030 USA}, abstract = {

We have investigated the molecular dynamics of poly(ethylene glycol-co-cycloxeane-1,4-dimethanol terephthalate) (PETG) nanocomposites based on a organically modified layered silicate. Intercalated namocomposites were prepared by melt compounding technique as evidenced from the X-ray diffraction and transmission electron microscopy studies. Two relaxation processes were observed in pure PETG as well as in the nanocomposites. The low-temperature beta-process was assigned to the local motions of C=O polar groups and the alpha-process was due to the glass-rubber transition or the segmental relaxations associated with the polymer chain backbone. Presence of layered silicates accelerated alpha-relaxation dynamics in the nanocomposites accompanied by a depression in T(g) which was attributed to the reduced intermolecular cooperativity between intercalated polymers chains. Additionally, a direct comparison between the viscoelastic and dielectric studies shows excellent agreement between the accelerated alpha dynamics of the nanocomposites. (C) 2008 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 46: 2539-2555, 2008

}, keywords = {clay, Dielectric relaxation, Nanocomposites, polyesters}, issn = {0887-6266}, doi = {10.1002/polb.21603}, author = {Kalgaonkar, Rajendra A. and Jog, Jyoti Prakash} } @article { ISI:000256601200022, title = {Molecular genetic mapping of quantitative trait loci associated with loaf volume in hexaploid wheat (Triticum aestivum)}, journal = {Journal of Cereal Science}, volume = {47}, number = {3}, year = {2008}, month = {MAY}, pages = {587-598}, publisher = {ACADEMIC PRESS LTD ELSEVIER SCIENCE LTD}, type = {Article}, address = {24-28 OVAL RD, LONDON NW1 7DX, ENGLAND}, abstract = {

Major efforts in wheat research are being made to improve the yield and quality of wheat. Loaf volume (Lv) is the main quality parameter deciding the bread making potential of wheat. To genetically dissect quantitative trait loci (QTLs) for Lv, a Recombinant Inbred Line (RIL) population (F-8) was developed from a cross between two Indian wheat varieties {\textquoteleft}{\textquoteleft}H 1977{\textquoteright}{\textquoteright} and {\textquoteleft}{\textquoteleft}HD 2329{\textquoteright}{\textquoteright}. A total of 914 SSR and 100 ISSR primers were used for molecular analysis and the genetic map comprising 19 chromosomes was constructed with 202 SSR markers and 2 HMW glutenin subunit loci: Glu-B1 and Glu-B1. The phenotypic data were collected from six environments including three different agro-climatic zones for 2 consecutive years. Dissection of Lv through AMMI model revealed significant G x E variance for the trait. QTL analysis was performed using composite interval mapping. A total of 30 QTLs for Lv were detected and significant QTLs were identified on 6B and 6D chromosomes; 1B, 1D, 2A, 3A, 513 and 5D also contributed genetically to Lv. Association between 6B and 6D QTLs and variable expression of gliadins on group 6 chromosomes were discussed. QTLs detected in this study were compared with other QTL analysis in wheat. (C) 2007 Elsevier Ltd. All rights reserved.

}, keywords = {breadmaking, loaf volume, QTL, SSR, wheat quality}, issn = {0733-5210}, doi = {10.1016/j.jcs.2007.07.003}, author = {Elangovan, M. and Rai, R. and Dholakia, Bhushan B. and Lagu, Meena D. and Tiwari, R. and Gupta, R. K. and Rao, V. S. and Roeder, M. S. and Gupta, V. S.} } @article { ISI:000256043100031, title = {Molecules to supermolecules and self assembly: a study of some cocrystals of cyanuric acid}, journal = {Tetrahedron Letters}, volume = {49}, number = {22}, year = {2008}, month = {MAY}, pages = {3666-3671}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

The preparation and structure elucidation of cocrystals 1a, 1b, 2a- 4a, formed from cyanuric acid (CA) and the aza-donor compounds 4,7-phenanthroline, 1,7-phenanthroline, phenazine and 1, 3 -bis(4-pyridyl) propane, respectively, have been reported. While CA forms different types of self-assembling modes-monomers (la), dimers (1b and 4a) and infinite tapes (2a and 3a)-the recognition of the constituents, however, is through a triple hydrogen-bonding pattern, consisting of an N-H center dot center dot center dot N and two C-H center dot center dot center dot O hydrogen bonds, except in 4a. (C) 2008 Elsevier Ltd. All rights reserved.

}, issn = {0040-4039}, doi = {10.1016/j.tetlet.2008.03.143}, author = {Marivel, S. and Suresh, E. and Pedireddi, V. R.} } @article { ISI:000260431100004, title = {Monte carlo simulations of chain dimensions and conformational properties of various poly(n-alkyl methacrylates) in solution}, journal = {Journal of Macromolecular Science Part B-Physics}, volume = {47}, number = {6}, year = {2008}, month = {OCT}, pages = {1075-1086}, publisher = {TAYLOR \& FRANCIS INC}, address = {325 CHESTNUT ST, SUITE 800, PHILADELPHIA, PA 19106 USA}, abstract = {

Rotational Isomeric State (RIS) Metropolis Monte Carlo (RMMC) simulations of the conformational properties and chain dimensions of a series of chemically different poly(n-alkyl methacrylates) including poly(methyl methacrylate), poly(n-butyl methacrylate), poly(n-hexyl methacrylate), and poly(phenyl methacrylate), in the theta state were investigated, and (r(2)/M)(1/2), (s(2)/M)(1/2) and C(n) were calculated and compared in order to obtain fundamental understanding of the influence of the chemical structure. Simulations were conducted for different molecular weights. Results obtained from the simulations are compared with experimentally obtained dimensions in the literature using the Mark-Houwink relationship as well as, in some cases, data available from direct determinations in theta solvents. Good agreement between simulation and experimental data was obtained. The backbone conformation is predominantly trans in these polymers. Increase in bulkiness and rigidity of the substituting acrylate side group results in an increase in trans and a decrease in gauche backbone conformer population. In the case of rotatable bonds in the side-group structure, increase in rigidity of the side group leads to a decrease in the trans population, although this effect is not uniformly observed.

}, keywords = {chain dimensions, Monte Carlo simulation, polymethacrylate, theta solvent}, issn = {0022-2348}, doi = {10.1080/00222340802266397}, author = {Karyappa, Rahul B. and Natarajan, Upendra} } @article { ISI:000253115600026, title = {Morphological study of heavy metal complexes of chitosan and crosslinked chitosans by SEM and WAXRD}, journal = {Carbohydrate Polymers}, volume = {71}, number = {4}, year = {2008}, month = {MAR}, pages = {698-702}, publisher = {ELSEVIER SCI LTD}, type = {Article}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND}, abstract = {

Metal complexes of salts of Hg, Cu, Cd, Pb, Zn, and Mn with chitosan and crosslinked chitosans were prepared, and their morphologies were studied using scanning electron microscopy and wide angle X-ray diffraction. The metal ions which were specifically and strongly complexed to the amino functions of chitosans, like Hg, showed smooth surface morphology inspite of large number of ions complexed (372 mg/g of chitosan). The presence of metal ions on the surface of the chitosans could be detected with decrease in metal ion binding, in the following sequence Hg \> Cu \> Cd \> Zn \> Pb \> Mn. Particularly in the case of Pb ions, the presence of these ions is clearly seen on the surface of the polymer by SEM. The number of ions of Mn complexed on the polymers was too few (5 mg/g of chitosan) to be visible. SEM of Hg and Cu complexes do not show the {\textquoteleft}{\textquoteleft}holes{\textquoteright}{\textquoteright} observed in the crosslinked polymers as they bind specifically to amino groups of chitosan, but for Cd, Zn, Mn, and Pb complexes, these {\textquoteleft}{\textquoteleft}holes{\textquoteright}{\textquoteright} are clearly visible. These results are also in agreement with the morphologies studied by WAXRD. The metal complexation data for each of these metal ions was also in the same sequence. (c) 2007 Elsevier Ltd. All rights reserved.

}, keywords = {Chitosan, Crosslinked chitosan, metal complex, Morphology, SEM, WAXRD}, issn = {0144-8617}, doi = {10.1016/j.carbpol.2007.07.010}, author = {Trimukhe, K. D. and Varma, Anjanikumar} } @article { ISI:000258965100011, title = {Mossbauer spectroscopic investigations of nanophase iron oxides synthesized by thermal plasma route}, journal = {Materials Characterization}, volume = {59}, number = {9}, year = {2008}, month = {SEP}, pages = {1215-1220}, publisher = {ELSEVIER SCIENCE INC}, address = {360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA}, abstract = {

Magnetic nanoparticles of iron oxide were synthesized by transferred arc plasma induced gas phase condensation method. Structural, morphological and magnetic studies of the as synthesized powder were carried out using X-ray diffraction, transmission electron microscopy and Mossbauer spectroscopy. These studies have revealed the simultaneous nucleation and condensation of different magnetic phases with a broad size distribution of the nanoparticles which is peaked at 30-50 nm and ranges from 10 nm to 80 nm. 57 Fe Mossbauer spectra recorded at various temperatures (5 K-300 K) in presence of external magnetic field (at 5 K) have suggested the presence of different phases of iron oxide with sizable amounts of gamma-Fe2O3 and alpha-Fe2O3 in addition to Fe3O4. The relative concentrations of these phases have been obtained by a self consistent spectral area analysis and were found to be 44:22:34 (\%). (C) 2007 Elsevier Inc. All rights reserved.

}, keywords = {iron oxides, Mossbauer spectroscopy, phase analysis, plasma synthesis}, issn = {1044-5803}, doi = {10.1016/j.matchar.2007.10.003}, author = {Nagar, Harshada and Kulkarni, Naveen V. and Karmakar, Soumen and Sahoo, B. and Banerjee, Indrani and Chaudhari, P. S. and Pasricha, R. and Das, A. K. and Bhoraskar, S. V. and Date, Sadgopal K. and Keune, W.} } @article { ISI:000251070500021, title = {Multicanonical jump walk annealing assisted by tabu for dynamic optimization of chemical engineering processes}, journal = {European Journal of Operational Research}, volume = {185}, number = {3}, year = {2008}, month = {MAR}, pages = {1213-1229}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

A hybrid methodology, viz., multicanonical jump walk annealing assisted by tabu list (MJWAT) is proposed for solving dynamic optimization problems in chemically reacting systems. This method combines the power of multicanonical sampling with the beneficial features of simulated annealing. Incorporating tabu list further enhances the efficiency of the method. The superior performance of the MJWAT is highlighted with the help of five benchmark case studies. (C) 2006 Elsevier B.V. All rights reserved.

}, keywords = {dynamic optimization, metaheuristics, Monte Carlo simulations, multicanonical algorithms, simulated annealing, tabu conditions}, issn = {0377-2217}, doi = {10.1016/j.ejor.2006.06.049}, author = {Shelokar, P. S. and Jayaraman, Valadi K. and Kulkarni, B. D.} } @article { ISI:000259104700034, title = {Multi-component carbon-carbon bond forming Mannich reaction catalyzed by yttria-zirconia based Lewis acid}, journal = {Catalysis Communications}, volume = {9}, number = {14}, year = {2008}, month = {AUG}, pages = {2445-2448}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

A direct three component Mannich-type reaction of aldehyde, amine, and ketone (without silyl enolates) were efficiently catalyzed by yttria-zirconia based strong Lewis acid in aqueous acetonitrile. (C) 2008 Elsevier B.V. All rights reserved.

}, keywords = {beta-amino carbonyls, Mannich reaction, multi-component reaction, yttria-zirconia based Lewis acid}, issn = {1566-7367}, doi = {10.1016/j.catcom.2008.06.011}, author = {Ramalingam, S. and Kumar, Pradeep} } @article {43320, title = {Multiple weak supramolecular interactions stabilize a surprisingly twisted As2L3 assembly}, journal = {Chemical Communications}, year = {2008}, month = {OCT}, pages = {3936 - 3938}, abstract = {A combined crystallographic, DFT and NMR spectroscopic study of a flexible As(2)(3) assembly reveals temperature dependent conformational behavior in solution and a highly asymmetric structure stabilized by As-pi and edge-to-face aromatic interactions.}, doi = {10.1039/b806958a}, author = {Pitt, Melanie A. and Zakharov, Lev N. and Vanka, Kumar and Thompson, Ward H. and Laird, Brian B. and Johnson, Darren W.} } @article {43318, title = {Multipoint anchoring of the [2.2.2.2]metacyclophane motif to a gold surface via self-assembly: coordination chemistry of a cyclic tetraisocyanide revisited}, journal = {Inorganic Chemistry}, volume = {47}, year = {2008}, month = {MAY}, pages = {3284-91}, abstract = {A one-pot transformation of bis(2-isocyano-3-methylphenyl)ethane affords gram quantities of 8,16,24,32-tetraisocyano[2.2.2.2]metacyclophane ( 3). The solid state structure of 3 is remarkably close to the lowest energy conformation found on the potential energy landscape for 3 by DFT. In solution, the structure of metacyclophane 3 is mobile but can be locked in a rectangular gauche- anti- gauche- anti conformation by coordination of the isocyanide substituents to the [W(CO) 5] units to give [M] 4(mu 4-eta (1):eta (1):eta (1):eta (1)- 3) ( 5). The tetranuclear [M] 4(mu 4-eta (1):eta (1):eta (1):eta (1)- 3) motif featured in crystallographically characterized 5 may be present in several insoluble complexes of 3 previously described as mononuclear eta (4) species. A self-assembled monolayer of metacyclophane 3 is formed upon exposing a solution of 3 to the gold(111) surface with no precautions to exclude air or light. The monolayer nature of the film was confirmed by optical ellipsometry. The isocyanide stretching band for 3 shifts from 2119 cm (-1) in solution to 2175 cm (-1) upon chemisorption to metallic gold. The FTIR spectrum of the film indicates interaction of 3 with the gold surface via all four of its isocyanide anchors. No gold-facilitated oxidation of the -NC junctions was detected under ambient conditions. The energy cost associated with accessing the conformations of 3 suitable for mu 4-eta (1):eta (1):eta (1):eta (1) interaction of the molecule with the Au(111) surface is under 8 kcal/mol, a value that can be easily offset by formation of a gold-isocyanide bond. Two different mu 4-eta (1):eta (1):eta (1):eta (1) coordination arrangements of 3 with respect to gold atoms on the (111) face of the fcc Au lattice are suggested.}, doi = {10.1021/ic702401b}, author = {Toriyama, Masaharu and Maher, Tiffany R. and Holovics, Thomas C. and Vanka, Kumar and Day, Victor W. and Berrie, Cindy L. and Thompson, Ward H. and Barybin, Mikhail V.} } @article { ISI:000268500500025, title = {Magnesium oxide supported nano-gold: a highly active catalyst for solvent-free oxidation of benzyl alcohol to benzaldehyde by TBHP}, journal = {Catalysis Communications}, volume = {10}, number = {13}, year = {2009}, month = {JUL}, pages = {1738-1742}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Nano-size gold particles deposited on MgO by the homogeneous deposition- precipitation showed very high catalytic activity with nearly 100\% conversion of benzyl alcohol in a short reaction period (0.5 h) and more over showed excellent reusability in the process. Influence of the catalyst support (MgO, CaO, BaO, SrO, Al(2)O(3), Ga(2)O(3) and In(2)O(3)), method of gold deposition, Au loading and catalyst calcination temperature and also that of the reaction conditions (viz. reaction time and temperature) on the benzyl alcohol to benzaldehyde oxidation have been thoroughly investigated. (C) 2009 Elsevier B.V. All rights reserved.

}, keywords = {Alkaline earth oxides, Benzaldehyde, Benzyl alcohol, Gr.IIIa metal oxides, Oxidation}, issn = {1566-7367}, doi = {10.1016/j.catcom.2009.05.020}, author = {Choudhary, Vasant R. and Dumbre, Deepa K.} } @article { ISI:000268022700058, title = {Magnetic and dielectric properties of nanophase manganese-substituted lithium ferrite}, journal = {Journal of Magnetism and Magnetic Materials}, volume = {321}, number = {19}, year = {2009}, month = {OCT}, pages = {3270-3273}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Nanocrystalline manganese-substituted lithium ferrites viz. Li0.5Fe2.5-xMnxO4 (2.5 \<= x \>= 0) were prepared by sol-gel autocombustion method. X-ray diffraction analysis confirmed that as the concentration of manganese increases the cubic phase changes to the tetragonal phase. The variation of saturation magnetization was studied as a function of manganese content. All the compositions indicate that they are ferrimagnetic in nature. The dielectric constant, dielectric loss tangent and ac conductivity of all samples were measured at room temperature as a function of frequency. These parameters decrease with increase in frequency for all of the samples. The substitution of manganese plays an important role in changing the structural and magnetic properties of these ferrites. The compositional variation of dielectric constant and d.c. resistivity shows an inverse trend of variation with each other. (C) 2009 Elsevier B.V. All rights reserved.

}, keywords = {dielectric constant, Ferrite, Magnetization, X-ray diffraction}, issn = {0304-8853}, doi = {10.1016/j.jmmm.2009.05.074}, author = {Hankare, P. P. and Patil, R. P. and Sankpal, U. B. and Jadhav, S. D. and Mulla, Imtiaz S. and Jadhav, K. M. and Chougule, B. K.} } @article { ISI:000269638800052, title = {Magnetic characteristics of nanocrystalline multiferroic BiFeO3 at low temperatures}, journal = {Physical Review B}, volume = {80}, number = {6}, year = {2009}, month = {AUG}, pages = {064423}, publisher = {AMER PHYSICAL SOC}, address = {ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA}, abstract = {

The magnetic characteristics of nanocrystalline BiFeO3 with average crystallite sizes of similar to 50 and similar to 100 nm are evaluated by studying the temperature and field dependence of magnetization at low temperatures. Different properties such as magnetization, coercivity, and remanence show evidence for changes in the magnetic properties associated with the phase transitions at low temperatures, reported from Raman studies. Detailed field-cooled and zero-field-cooled magnetization measurements show that the likely origin of the changes in the magnetic characteristics is from the changes in the domain structure.

}, keywords = {bismuth compounds, coercive force, crystallites, magnetic domains, magnetic transitions, Multiferroics, Nanostructured materials, Raman spectra, remanence}, issn = {1098-0121}, doi = {10.1103/PhysRevB.80.064423}, author = {Vijayanand, S. and Mahajan, Mangesh B. and Potdar, H. S. and Joy, Pattayil Alias} } @article { ISI:000272896300048, title = {Magnetic phase transition in valence tautomers as polymorphs of 3-iodolawsone: Single crystal X-ray structure, DSC and EPR studies}, journal = {Journal of Molecular Structure}, volume = {938}, number = {1-3}, year = {2009}, month = {DEC}, pages = {328-335}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Three polymorphs of 3-iodolawsone (I-III) have been isolated and characterized by single crystal X-ray diffraction, electron paramagnetic resonance (EPR) spectroscopy and differential scanning calorimetry (DSC) techniques. Polymorphs I and II were crystallized from methanol in two different valence tautomeric forms: hydroxynaphthoquinone (HNQ) and hydroxynaphthoseimquinone (HNSQ) as needles and thick plates, respectively. Polymorph III was crystallized from ethanol in HNQ form, as thin plates Chiral crystals of I belongs to the orthorhombic P2(1)2(1)2(1) space group: II and III belong to the monochnic non-centrosymmetric space group Cc. The molecules are packed via O-H O bonding and pi . pi stacking interactions. The study reveals that relatively stronger intermolecular H-bonding (2.02 angstrom) and most favoured pi . pi stacking (similar to 3 49 angstrom) interactions lead II to HNSQ radicals, presence of which was confirmed by EPR (g = 2.0052) spectroscopy. Interestingly, these materials exhibit crystal-to-crystal magnetic phase transition from polymorph I (diamagnetic) to polymorph II (paramagnetic structure) at 171.1 degrees C as identified by DSC and X-ray crystallographic studies (C) 2009 Elsevier B.V. All rights reserved

}, keywords = {3-Iodolawsone, Hydroxynaphthoquinone (HNQ), Hydroxynaphthosemiquinone radical (HNSQ), Magnetic phase transition, Polymorphs, Valence tautomers}, issn = {0022-2860}, doi = {10.1016/j.molstruc.2009.10.005}, author = {Zaware, Santosh B. and Dagade-Waghmode, Shobha and Gonnade, Rajesh G. and Srinivas, Darbha and Rane, Sandhya Y.} } @article { ISI:000267086900013, title = {Magnetizability of doublet radicals using fock space multi-reference coupled cluster method}, journal = {International Journal of Quantum Chemistry}, volume = {109}, number = {10, SI}, year = {2009}, month = {AUG}, pages = {2191-2198}, publisher = {WILEY-BLACKWELL}, address = {111 RIVER ST, HOBOKEN 07030-5774, NJ USA}, abstract = {

In this article, we report the first implementation of the recently developed Fock space multi reference Coupled cluster (FSMRCC) response approach for magnetizabilities. The FSM-RCC treats dynamic and static correlation in a very extensive manner. We report pilot application of the diarnagnetizability of NO, NO2, OH, and BH2 radicals. We also report preliminary applications of the paramagnetic magnetizability of the NO radical. Standard atom-centered Gaussian basis functions have been used, and this allowed US to Study the gauge dependence of the magnetizabilities. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 2191-2198, 2009

}, keywords = {Fock space, magnetizability, multireference}, issn = {0020-7608}, doi = {10.1002/qua.22093}, author = {Ravichandran, Lalitha and Vaval, Nayana and Pal, Sourav} } @article { ISI:000263397900005, title = {Manipulation of magnetic nanostructures through low temperature metal-oxygen chemistry: Co/CoO exchange biased nanodonuts and Co nanotips}, journal = {Solid State Communications}, volume = {149}, number = {7-8}, year = {2009}, month = {FEB}, pages = {277-280}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

Dense nanodonut and nanotip type morphologies are shown to self-evolve in Ultrathin cobalt films during growth under Vacuum, depending oil the level of oxygen incorporation and temperature. The nanodonut morphology forms at room temperature and the corresponding magnetic hysteresis shows exchange bias (similar to 35 Oe shift along the field axis), which is attributed to the presence of CoO and its exchange Coupling with cobalt. The morphology evolves into nanotip features with increase of growth temperature, with Concurrent elimination of the oxide component and exchange bias. (C) 2008 Elsevier Ltd. All rights reserved.

}, keywords = {Co/CoO, Magnetic film, self assembly, Vacuum evaporation}, issn = {0038-1098}, doi = {10.1016/j.ssc.2008.12.019}, author = {Phase, Deodatta and Choudhary, Ram Janay and Ganesan, V. and Reddy, V. Raghvendra and Gupta, Ajay and Selvi, N. and Kulkarni, Sneha and Ogale, Satishchandra} } @article { ISI:000268376100057, title = {Mannitol production from glycerol by resting cells of Candida magnoliae}, journal = {Bioresource Technology}, volume = {100}, number = {20}, year = {2009}, month = {OCT}, pages = {4911-4913}, publisher = {ELSEVIER SCI LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND}, abstract = {

Production of mannitol from glycerol by resting cells of Candida magnoliae under aerobic condition was investigated. The resting cells were Suspended in aqueous Solution of glycerol in Erlenmeyer flasks and incubated on rotary shaker. The samples were analyzed by ion exclusion-HPLC equipped with refractive index and UV detector. The resting cells of C. magnoliae produced mannitol from fructose, Sucrose and glycerol but not from glucose. Addition of yeast extract and/or potassium phosphate to the glycerol solution adversely affected its conversion to mannitol. The conversion of glycerol to mannitol was dependent on oxygen availability. Using testing cells, the yield of mannitol was as high as 45\%. This is probably the first report of conversion of glycerol to mannitol by osmophilic yeast. (C) 2009 Elsevier Ltd. All rights reserved.

}, keywords = {Candida magnoliae, Glycerol, Mannitol production, Resting cells}, issn = {0960-8524}, doi = {10.1016/j.biortech.2009.04.048}, author = {Khan, Asiya and Bhide, Amey J. and Gadre, Ramchandra V.} } @article { ISI:000264991100040, title = {Mass transfer and solubility of CO and H-2 in ionic liquid. case of [Bmim][PF6] with gas-inducing stirrer reactor}, journal = {Industrial \& Engineering Chemistry Research}, volume = {48}, number = {8}, year = {2009}, month = {APR}, pages = {4075-4082}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Since the past decade, ionic liquids have gained significant importance as alternative solvents for catalysis applications. Many of the reactions evaluated in ionic liquids employ gases as substrates, and therefore it is important to know their solubility and mass transfer characteristics. This work reports for the first time both the solubility and volumetric gas-liquid mass transfer coefficient k(La) for hydrogen and carbon monoxide in 1-n-butyl-3-methylimidazolium hexafluorophosphate ([Bmim][PF6]) at three temperatures (293, 323, and 373 K) in relevance to hydroformylation reaction. The experimental data on the volumetric gas-liquid mass transfer coefficient are described by a dimensionless correlation for the bench-scale stirred tanks with gas-inducing impeller. k(La) values have also been evaluated for different [Bmim][PF6]-decane emulsions at 373 K.

}, issn = {0888-5885}, doi = {10.1021/ie801584p}, author = {Sharma, Amit and Julcour, Carine and Kelkar, Ashutosh A. and Deshpande, Raj Madhukar and Delmas, Henri} } @article { ISI:000272936400005, title = {Mechanistic study of surface functionalization of enzyme lysozyme synthesized Ag and Au nanoparticles using surface enhanced raman spectroscopy}, journal = {Journal of Physical Chemistry C}, volume = {113}, number = {52}, year = {2009}, month = {DEC}, pages = {21493-21500}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

The fate of bioactivity of biomolecules such as enzymes, proteins, and even drug molecules is greatly affected by the conformational changes in the proximity of the solid surfaces. This interaction is the key to the potential of their further applications as biosensors, in drug delivery, etc. With increasing interest in the biofunctionalization of noble metal nanoparticles for various applications, it is important to precisely investigate the functional groups responsible for binding with the nanoparticle surfaces and probable structural changes in the structure of the biomolecules as both are key factors affecting the bioactivity of these molecules once they are tagged onto the nanoparticle surfaces. However, it is not an easy task to probe these properties, especially for bigger Molecules such as enzymes and proteins. Surface-enhanced Raman spectroscopy (SERS) has been used extensively in the detection of biomolecules and study of their conformation on noble metal surfaces since its discovery because of its high sensitivity. This technique is capable of detecting changes in the secondary structure and the effects of surrounding environment on the biomolecule in the proximity of nanoscopic rough metal surfaces. In this study, we have used this technique to precisely determine the functional groups responsible in the Surface capping of Ag and Au nanoparticles synthesized by the hen egg derived enzyme lysozyme. The sharp and intense Stokes Raman shift peaks observed around 704, 866, 1519, and 1598 cm(-1), in the case of Ag nanoparticles, which are assigned to tryptophan, tyrosine, phenylalanine, and histidine residues, clearly indicate the involvement of these residues for surface passivation of the Ag nanoparticle surface. The Ag-N peak situated around 236 cm(-1) was also seen in the spectra, showing that probably the amine group of lysozyme is responsible in binding to the Ag nanoparticle surface. Similarly, in the case of Au nanoparticles, we observed sharp and intense peaks around 1583, 1545, and 1584 cm(-1) which were assigned to above-mentioned amino acid residues, indicating that a similar mechanism is also responsible for the binding of lysozyme molecules at the Au nanoparticle surface. In both cases peaks for the amide III band (C-N-H) around 1250 cm(-1) were also observed.

}, issn = {1932-7447}, doi = {10.1021/jp905806t}, author = {Das, Raja and Jagannathan, Ramya and Sharan, Chandrashekhar and Kumar, Umesh and Poddar, Pankaj} } @article { ISI:000265398300016, title = {Media optimization for biosurfactant production by rhodococcus erythropolis MTCC 2794: artificial intelligence versus a statistical approach}, journal = {Journal of Industrial Microbiology \& Biotechnology}, volume = {36}, number = {5}, year = {2009}, month = {MAY}, pages = {747-756}, publisher = {SPRINGER HEIDELBERG}, address = {TIERGARTENSTRASSE 17, D-69121 HEIDELBERG, GERMANY}, abstract = {

This paper entails a comprehensive study on production of a biosurfactant from Rhodococcus erythropolis MTCC 2794. Two optimization techniques-(1) artificial neural network (ANN) coupled with genetic algorithm (GA) and (2) response surface methodology (RSM)-were used for media optimization in order to enhance the biosurfactant yield by Rhodococcus erythropolis MTCC 2794. ANN and RSM models were developed, incorporating the quantity of four medium components (sucrose, yeast extract, meat peptone, and toluene) as independent input variables and biosurfactant yield [calculated in terms of percent emulsification index (\% EI24)] as output variable. ANN-GA and RSM were compared for their predictive and generalization ability using a separate data set of 16 experiments, for which the average quadratic errors were similar to 3 and similar to 6\%, respectively. ANN-GA was found to be more accurate and consistent in predicting optimized conditions and maximum yield than RSM. For the ANN-GA model, the values of correlation coefficient and average quadratic error were similar to 0.99 and similar to 3\%, respectively. It was also shown that ANN-based models could be used accurately for sensitivity analysis. ANN-GA-optimized media gave about a 3.5-fold enhancement in biosurfactant yield.

}, keywords = {Artificial neural network, Biosurfactant, Genetic algorithm, Media optimization, Response surface methodology, Rhodococcus}, issn = {1367-5435}, doi = {10.1007/s10295-009-0547-6}, author = {Pal, Moumita P. and Vaidya, Bhalchandra K. and Desai, Kiran M. and Joshi, Renuka M. and Nene, Sanjay N. and Kulkarni, Bhaskar D.} } @article { ISI:000265811500009, title = {Mesoporous silica immobilized cobalt complex: an efficient catalyst for epoxides ring opening by aromatic amines under ambient conditions}, journal = {Catalysis Communications}, volume = {10}, number = {10}, year = {2009}, month = {MAY}, pages = {1398-1403}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

{Cobalt complex, CobpbH(2)Cl(2)2H(2)O [where

}, keywords = {beta-Amino alcohols, CobpbH(2)Cl(2)2H(2)O complex, Epoxide ring opening, Immobilization, SBA-15}, issn = {1566-7367}, doi = {10.1016/j.catcom.2009.03.005}, author = {Bordoloi, Ankur and Hwang, Young Kyu and Hwang, Jin-Soo and Halligudi, Shivaraj B.} } @article { ISI:000260148600010, title = {Metal complexes of crosslinked chitosans: correlations between metal ion complexation values and thermal properties}, journal = {Carbohydrate Polymers}, volume = {75}, number = {1}, year = {2009}, month = {JAN}, pages = {63-70}, publisher = {ELSEVIER SCI LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND}, abstract = {

A series of heavy metal complexes of crosslinked chitosans were evaluated by thermogravimetric studies. The metal complexes with Cu, Cd and Hg ions exhibiting the highest complexing ability to chitosans (Hg 354-364, Cu 100-112, and Cd 121-160, in mg/g chitosan), had the lowest onset of degradation temperatures (range 194-210 degrees C) and the lowest final degradation temperatures (generally less than 294-304 degrees C for Hg, 296-338 degrees C for Cu, and 305-368 degrees C for Cd complexes). Mn ion, with the lowest binding to chitosans (Mn 5-7 mg/g), showed the reverse behavior, having onset (240-248 degrees C) and final degradation temperatures (range 300-368 degrees C). Zn (binding 74-87 mg/g) and Pb (binding 39-62 mg/g) ions have a binding ability intermediate to Cu/Cd/Hg and Mn extremes, and therefore the effects on onset and final degradation temperatures are intermediate to these values. (C) 2008 Elsevier Ltd. All rights reserved.

}, keywords = {Chitosan, Crosslinked chitosan, Degradation temperature, Metal complexes, Thermal properties, Thermogravimetry}, issn = {0144-8617}, doi = {10.1016/j.carbpol.2008.06.011}, author = {Trimukhe, K. D. and Varma, Anjanikumar} } @article { ISI:000266034600017, title = {Methyl glycosides are identified as glycosyl donors for the synthesis of glycosides, disaccharides and oligosaccharides}, journal = {Chemical Communications}, number = {18}, year = {2009}, month = {MAR}, pages = {2505-2507}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Stable methyl glycosides are identified as glycosyl donors in the presence of AuBr(3) in acetonitrile; a panel of aglycones comprising aliphatic, alicyclic, steroidal and sugar alcohols are examined successfully for the glycosylation reaction and methyl glycosides of di- and tri-saccharides are converted to corresponding tri- and tetra-saccharides exploiting salient features of our novel activation protocol.

}, issn = {1359-7345}, doi = {10.1039/b822526e}, author = {Vidadala, Srinivasa Rao and Hotha, Srinivas} } @article { ISI:000266093800005, title = {MgCl2 center dot 4(CH3)(2)CHOH: a new molecular adduct and super active polymerization catalyst support}, journal = {Journal of Physical Chemistry C}, volume = {113}, number = {20}, year = {2009}, month = {MAY}, pages = {8556-8559}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

A new molecular adduct, MgCl(2 center dot)4(CH3)(2)CHOH, has been synthesized and characterized for structural aspects and demonstrated for super active ethylene polymerization activity with TiCl4 to ultrahigh molecular weight polyethylene in high yield.

}, issn = {1932-7447}, doi = {10.1021/jp9026546}, author = {Thushara, K. S. and Mathew, Renny and Ajithkumar, Thalasseril G. and Rajamohanan, P. R. and Bhaduri, Sumit and Gopinath, Chinnakonda S.} } @article { ISI:000266222400014, title = {Microwave assisted convenient synthesis of quino[2,3-b][1,5]benzoxazepines}, journal = {Chinese Chemical Letters}, volume = {20}, number = {5}, year = {2009}, month = {MAY}, pages = {557-561}, publisher = {ELSEVIER SCIENCE INC}, address = {360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA}, abstract = {

A convenient synthesis of quino[2,3-b][1,5]benzoxazepines from substituted 2-chloroquinoline-3-carbaldehyde and 2-hydroxyaniline by using stable, non-toxic and inexpensive catalyst 1,8-diazabicyclo-undecan-7-ene (DBU)/silica gel is described. This method affords the quino[2,3-b][1,5]benzoxazepines under the influence of microwave irradiation (360 W) in solvent-free conditions within short reaction times (2-3 min), giving high yields of products (93-96\%). (C) 2009 Murlidhar S. Shingare. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

}, keywords = {3-b][1, 5]benzoxazepines, DBU/silica gel, Microwave irradiatiom, Quino[2, Solvent-free}, issn = {1001-8417}, doi = {10.1016/j.cclet.2009.01.031}, author = {Sonar, Swapnil S. and Sadaphal, Sandip A. and Pawar, Shivaji S. and Shingate, Bapurao B. and Shingare, Murlidhar S.} } @article { ISI:000263353200007, title = {Microwave dielectric and attenuation properties of Ni0.7-xCoxZn0.3Fe2O4 thick films}, journal = {Microelectronics International}, volume = {26}, number = {1}, year = {2009}, month = {JAN}, pages = {43-46}, publisher = {EMERALD GROUP PUBLISHING LIMITED}, address = {HOWARD HOUSE, WAGON LANE, BINGLEY BD16 1WA, W YORKSHIRE, ENGLAND}, abstract = {

Purpose - The aim of this paper is to investigate permittivity of nano structured Ni0.7-xCoxZn0.3Fe2O4 thick films at microwave frequencies. Design/methodology/approach - Nanosized Ni0.7-xCoxZn0.3Fe2O4 ferrites with x = 0, 0.04, 0.08 and 0.12 were prepared by sucrose precursor technique using the constituent metal nitrates. Thick films of the ferrites were fabricated on alumina substrates by screen-printing technique. Microwave dielectric constant (epsilon{\textquoteright}) and the loss factor (epsilon {\textquoteleft}{\textquoteright}) for the thick films were measured by VSWR slotted section method in the 8-18 GHz range of frequencies. Microwave attenuation properties were studied using a waveguide reflectometer set up. Findings - Both the epsilon{\textquoteright} and epsilon {\textquoteleft}{\textquoteright} were found to vary with frequency and composition x It is observed that, value of epsilon{\textquoteright} increases with increase in x, due to the increase in bulk density and reduction in porosity of the material, that resulted due to the substitution of cobalt in Ni-Zn ferrite. The microwave transmission loss offered by the thick films was found to increase with the increase in cobalt concentration x Within the band width of 4 GHz (from 12-16 GHz), all the films except that with x = 0.04 offered the reflection loss of less than 3 dB. Originality/value - The dielectric constant of Ni0.7-xCoxZn0.3Fe2O4 thick films have been reported for the first time. These thick films provide scope for cost effective planar ferrite devices.

}, keywords = {Microwaves, Oxides, Thick-film circuits}, issn = {1356-5362}, doi = {10.1108/13565360910923160}, author = {Rendale, M. K. and Kulkarni, S. D. and Puri, Vijaya} } @article { ISI:000264969200041, title = {Microwave-assisted synthesis and humidity sensing of nanostructured alpha-Fe2O3}, journal = {Materials Research Bulletin}, volume = {44}, number = {5}, year = {2009}, month = {MAY}, pages = {1179-1182}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

Nanocrystalline alpha-Fe2O3 has been prepared on a large-scale by a facile microwave-assisted hydrothermal route from a solution of Fe(NO3)(3)center dot 9H(2)O and pentaerythritol. A systematic study of the morphology, crystallinity and oxidation state of Fe using different characterization techniques. Such as transmission electron microscopy, X-ray diffraction, and X-ray photoelectron spectroscopy was performed It reveals. that nanostructured alpha-Fe2O3 comprises bundles of nanorods with a rhombohedral crystalline Structure. The individual nanorod has 8-10 nm diameter and similar to 50 nm length. The as-prepared nanostructured alpha-Fe2O3 (sensor) gives selective response towards humidity. The sensor shows high sensitivity, fast linear response to change in the humidity with almost 100\% reproducibility. The sensor works at room temperature and rejuvenates without heat treatment. The as-prepared nanostructured alpha-Fe2O3 appears to be a promising humidity sensing material with the potential for commercialization. (C) 2008 Elsevier Ltd. All rights reserved.

}, keywords = {Chemical synthesis, Electrical properties, Nanostructures, Oxides, X-ray diffraction}, issn = {0025-5408}, doi = {10.1016/j.materresbull.2008.09.044}, author = {Deshmukh, Rupali G. and Badadhe, Satish S. and Mulla, Imtiaz S.} } @article {42728, title = {Mitsunobu and related reactions: advances and applications}, journal = {Chemical Reviews}, volume = {109}, year = {2009}, month = {APR}, pages = {2551{\textendash}2651}, doi = {10.1021/cr800278z}, author = {Swamy, K. C. Kumara and Kumar, N. N. Bhuvan and Balaraman, Ekambaram and Kumar, K. V. P. Pavan} } @article { ISI:000266640800030, title = {Modulation and optimization of drug release from uncoated low density porous carrier based delivery system}, journal = {AAPS Pharmscitech}, volume = {10}, number = {2}, year = {2009}, month = {JUN}, pages = {547-558}, publisher = {SPRINGER}, address = {233 SPRING ST, NEW YORK, NY 10013 USA}, abstract = {

The purpose of this research work was to explore an application of uncoated porous drug carrier prepared by single-step drug adsorption for a delivery system based on integration of floating and pulsatile principles intended for chronotherapy. This objective was achieved by utilizing 3(2) factorial design, solvent volume (X (1)) and drug amount (X (2)) as selected variables, for drug adsorption using solvents, methanol, and dichloromethane (DCM), of varying polarity. Nitrogen adsorption (N(2)), scanning electron microscopy of cross-sections, and atomic force microscopy were done to study adsorption patterns and their effect on release pattern. Drug release study was customized by performing for 6 h in acidic environment to mimic gastroretention followed by basic environment akin to transit phase. Correlation between porous data from mercury and N(2) adsorption was probably studied for the first time. Observed regression analysis values for pore volume, surface area, and drug release indicated the influence of selected variables. Total release range in acidic medium was 12.77-24.57\% for methanol, 8.79-15.26\% for DCM, and final release of 69.45-92.23\% for methanol, and 60.16-99.99\% for DCM influenced by varying internal geometries was observed. Present form of drug delivery system devoid of any additives/excipients influencing drug release shows distinct behavior from other approaches/technologies in chronotherapy by (a) observing desired low drug release (8\%) in acidic medium, (b) overcoming the limitations of process variables caused by multiple formulation steps and different characteristic polymers, (c) reducing time consumption due to single step process, and (d) extending as controlled/extended release.

}, keywords = {chronotherapy, floating pulsatile drug delivery system, low density porous carrier, pore data, solvent polarity}, issn = {1530-9932}, doi = {10.1208/s12249-009-9239-9}, author = {Sher, Praveen and Ingavle, Ganesh C. and Ponrathnam, Surendra and Poddar, Pankaj and Pawar, Atmaram P.} } @article { ISI:000269059100008, title = {Molecular mapping of wilt resistance genes in chickpea}, journal = {Molecular Breeding}, volume = {24}, number = {2}, year = {2009}, month = {SEP}, pages = {177-183}, publisher = {SPRINGER}, address = {VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS}, abstract = {

Fusarium wilt is a widespread and serious chickpea disease caused by the soil-borne fungus Fusarium oxysporum f.sp. ciceri (Foc). We evaluated an F(9) recombinant inbred line population of chickpea for resistance to three Foc races (1, 2 and 3) in pot culture experiments and identified flanking and tightly linked DNA markers for the resistance genes. The simple sequence repeat markers H3A12 and TA110 flanked the Foc1 locus at 3.9 and 2.1 cM, respectively, while Foc2 was mapped 0.2 cM from TA96 and 2.7 cM from H3A12. The H1B06y and TA194 markers flanked the Foc3 locus at 0.2 and 0.7 cM, respectively. These markers were also validated using 16 diverse chickpea genotypes. Identification of tightly linked flanking markers for wilt resistance genes will be useful for their exploitation in breeding programs and to understand the mechanism of resistance and evolution of the genes.

}, keywords = {fusarium oxysporum, Fusarium wilt, Genetic mapping, Marker validation, Pathogen races}, issn = {1380-3743}, doi = {10.1007/s11032-009-9282-y}, author = {Gowda, S. J. M. and Radhika, P. and Kadoo, Narendra Y. and Mhase, L. B. and Gupta, V. S.} } @article { ISI:000262658000018, title = {Montmorillonite for selective hydroxyalkylation of p-cresol}, journal = {Applied Clay Science}, volume = {43}, number = {1}, year = {2009}, month = {JAN}, pages = {113-117}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Performances of montmorillonite titanium silicate (TS-1) and dodecatungstophosphoric acid (DTP) were compared for the hydroxyalkylation of p-cresol into dihydroxydiarylmethane (DAM). Ammonia TPD studies of various catalysts showed that an appropriate combination of both strong and weak acid sites of montmorillonite was mainly responsible rather than only the stronger acidity of bulk DTP for its highest catalytic activity for selective hydroxyalkylation of p-cresol to DAM. The selectivity to DAM could be enhanced by adjusting reaction conditions like mole ratio of p-cresol to formaldehyde, reaction temperature, catalyst concentration, solvent and reaction time. (C) 2008 Elsevier B.V. All rights reserved.

}, keywords = {Ammonia TPD, Dihydroxydiarylmethane, Hydroxyalkylation, Montmorillonite, Solid acids}, issn = {0169-1317}, doi = {10.1016/j.clay.2008.07.015}, author = {Garade, Ajit C. and Mate, Vivek R. and Rode, C. V.} } @article { ISI:000265811500010, title = {MoO3/SiO2: an efficient and selective catalyst for the synthesis 1,3-dioxolane and 1,3-dioxane}, journal = {Catalysis Communications}, volume = {10}, number = {10}, year = {2009}, month = {MAY}, pages = {1404-1409}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

A series of MoO3/SiO2 catalysts with varying amounts of MoO3 has been synthesized and the catalytic activities of these were compared with the known solid acid catalysts in the synthesis of 1,3-dioxolane. MoO3/SiO2 catalyst showed a better activity and selectivity in 1,3-dioxolane synthesis compared to the other catalysts. MoO3/SiO2 catalyst system was further successfully applied for the synthesis of 1,3-dioxanes in the Prins cyclization of olefins and formaldehyde. The proposed catalyst was thermally stable and could be recovered and reused at least in four consecutive cycles with no significant loss in the substrates conversions and products selectivities. (C) 2009 Elsevier B.V. All rights reserved.

}, keywords = {1, 3-Dioxolanes, Cycloaddition, MoO3/SiO2, Prins cyclization, Sol-gel method, solid acid catalysts}, issn = {1566-7367}, doi = {10.1016/j.catcom.2009.03.007}, author = {Amrute, Amol P. and Sahoo, Suman and Bordoloi, Ankur and Hwang, Young Kyu and Hwang, Jin-Soo and Halligudi, Shiva B.} } @article { ISI:000272591100003, title = {Multiferroic behavior of gd based manganite}, journal = {Ferroelectrics}, volume = {392}, year = {2009}, month = {OCT}, pages = {PII 917324971}, publisher = {TAYLOR \& FRANCIS LTD}, address = {4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND}, abstract = {

Here we report the multiferroic nature of charge ordered manganite Gd0.5Sr0.5MnO3 for the first time. The temperature variation of dielectric constant shows broad relaxor type ferroelectric transition at around 210K and magnetization measurements shows weak ferromagnetism at 50K. The dielectric peak is very close to charge ordering temperature which is an evidence of the link between electronic state and increase of dielectric response. Butterfly variation of capacitance with voltage confirms ferroelectric nature of the sample at room temperature.

}, keywords = {dielectric constant, manganite, Multiferroic}, issn = {0015-0193}, doi = {10.1080/00150190903412408}, author = {Sagar, S. and Joy, Pattayil Alias and Anantharaman, Maliemadom R.} } @article { ISI:000273689600061, title = {Magnetic and dielectric properties and Raman spectroscopy of GdCrO3 nanoparticles}, journal = {Journal of Applied Physics}, volume = {107}, number = {1}, year = {2010}, month = {JAN}, pages = {013912}, publisher = {AMER INST PHYSICS}, address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA}, abstract = {

The rare earth orthochromites are extremely interesting due to the richness of their optical, dielectric, and magnetic properties as well as due to their multiferroic properties which make them suitable materials to study in the nanoregime. However, the wet-chemical synthesis of these materials in nanosize is nontrivial. Here, we report for the first time, the detailed Raman spectra as well as magnetic and dielectric properties of chemically synthesized GdCrO3 nanoparticles of size ranging from 40 to 60 nm. The magnetic properties are dictated by competing Cr3+-Cr3+, Gd3+-Cr3+, and Gd3+-Gd3+ superexchange interactions in different temperature regions, resulting into an antiferromagnetic ordering at 167 K due to the Cr3+-Cr3+ followed by weak ferromagnetic ordering due to the onset of Cr3+-Gd3+ interactions. At lower temperature, it shows weak antiferromagnetic ordering due to Gd3+-Gd3+ interaction. Below 95 K, GdCrO3 nanoparticles showed the presence of negative magnetization due to Gd3+ and Cr3+ interactions resulting into weak ferromagnetic coupling. The Raman spectroscopy shows the characteristic Raman shifts indicating that below 450 cm(-1), Gd3+ ions play a dominant role in determining the phonon frequencies of GdCrO3, and above 450 cm(-1), the Cr+3 ions dominate. We also present for the first time the low temperature dielectric constant and loss tangent data for GdCrO3 in a broad temperature and frequency range. The dielectric constant shows a decrease in comparison to the bulk values due to the size dependent effects. It also shows a peak centered at around 320 K above which it shows a sharp decrease. The dielectric loss value in GdCrO3 nanoparticles is quite small and shows an interesting frequency dependent anomaly at lower temperature which might be due to the coupling between magnetic and dielectric order parameters.

}, keywords = {dielectric losses, gadolinium compounds, Magnetisation, Multiferroics, nanofabrication, Nanoparticles, permittivity, phonons, Raman spectra, superexchange interactions}, issn = {0021-8979}, doi = {10.1063/1.3275926}, author = {Jaiswal, Adhish and Das, Raja and Vivekanand, K. and Maity, Tuhin and Abraham, Priya Mary and Adyanthaya, Suguna D. and Poddar, Pankaj} } @article { ISI:000276938100029, title = {On the magnetic and dielectric properties of nickel-neoprene nanoconaposites}, journal = {Materials Chemistry and Physics}, volume = {121}, number = {1-2}, year = {2010}, month = {MAY}, pages = {154-160}, publisher = {ELSEVIER SCIENCE SA}, address = {PO BOX 564, 1001 LAUSANNE, SWITZERLAND}, abstract = {

Nickel nanocomposites were prepared by incorporating nickel nanoparticles in a neoprene matrix according to a specific recipe for various loadings of nickel particles. The dielectric properties of these composites were evaluated for different frequencies ranging from 100 kHz to 8 MHz at different temperatures from 30 degrees C to 120 degrees C. The dielectric permittivity increases with increase of nickel concentration. Increase in temperature enhances the permittivity initially, till 40 degrees C and thereafter the permittivity decreases. The dielectric loss exhibits relaxation peaks and the peaks shift to lower frequencies with increase in volume fraction of the nickel nanoparticles in the matrix. The evaluation of magnetic and dielectric properties of these composites suggests that the dielectric permittivity can be tailored by an appropriate loading of the filler using semi-empirical equations and the magnetic properties vary according to simple mixture equations. (C) 2010 Elsevier B.V. All rights reserved.

}, keywords = {Composite materials, dielectric properties, Elastomers, magnetic properties}, issn = {0254-0584}, doi = {10.1016/j.matchemphys.2010.01.006}, author = {Jamal, E. Muhammad Abdul and Joy, Pattayil Alias and Kurian, Philip and Anantharaman, Maliemadom R.} } @article { ISI:000278305600001, title = {Magnetic, dielectric and complex impedance spectroscopic studies of nanocrystalline Cr substituted Li-ferrite}, journal = {Journal of Magnetism and Magnetic Materials}, volume = {322}, number = {18}, year = {2010}, month = {SEP}, pages = {2629-2633}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Nanocrystalline Li0.5Fe2.5-xCrxO4 (2.5 \<= x \>= 0) ferrites were prepared by a sol-gel autocombustion route. X-ray diffraction was employed to confirm the cubic spinel phase formation of the ferrites. The lattice parameter decreases with increase in Cr content. The saturation magnetization, coercivity and remanance were studied as a function of Cr content. The dielectric constant and dielectric loss were measured as a function of frequency in the frequency range 20 Hz-1 MHz. Frequency dependence of dielectric constant shows dielectric dispersion due to the Maxwell-Wagner type of interfacial polarization. In order to understand the conduction mechanism, complex impedance measurements were carried out. The substitution of chromium plays an important role in changing the dielectric and magnetic properties of lithium ferrites. (C) 2010 Published by Elsevier B.V.

}, keywords = {Complex impedance, dielectric response, Ferrites, Magnetic hysteresis, Sol-gel synthesis, X-ray diffraction}, issn = {0304-8853}, doi = {10.1016/j.jmmm.2010.03.005}, author = {Hankare, P. P. and Patil, R. P. and Sankpal, U. B. and Garadkar, K. M. and Sasikala, R. and Tripathi, A. K. and Mulla, Imtiaz S.} } @article { ISI:000276615500006, title = {On the magnetic, mechanical and rheological properties of rubber-nickel nanocomposites}, journal = {Polymer Bulletin}, volume = {64}, number = {9}, year = {2010}, month = {MAY}, pages = {907-923}, publisher = {SPRINGER}, address = {233 SPRING ST, NEW YORK, NY 10013 USA}, abstract = {

Rubber-nickel nanocomposites were synthesized by incorporating freshly prepared nanometric nickel particles in two different matrices namely natural rubber and neoprene rubber according to specific recipes for various loadings of nano nickel and the cure characteristics of these composites were evaluated. The maximum torque values register an increase with the increase in loading of nickel in both composites and this is attributed to the non-interacting nature of nickel nanoparticles with rubber matrices. The cure time of natural rubber composites decreases with increase in the content of nickel, and in neoprene rubber cure, time increases with increase in filler content. In natural rubber, the curing reaction seems to be activated by the presence of nickel particles. The magnetization studies of the composites reveal that the magnetic properties of nickel are retained in the composite samples. The elastic modulus of natural rubber and neoprene rubber are largely improved by the incorporation of nickel particles.

}, keywords = {Cure characteristics, Elastic modulus, magnetic properties, Nanocomposites}, issn = {0170-0839}, doi = {10.1007/s00289-009-0231-z}, author = {Jamal, E. Muhammad Abdul and Joy, Pattayil Alias and Kurian, Philip and Anantharaman, Maliemadom R.} } @conference { ISI:000287122200024, title = {Mathematical modeling and simulation of bubble column reactor for aerial liquid phase cyclohexane oxidation}, booktitle = {International Conference on Modeling, Optimization, and Computing}, series = {AIP Conference Proceedings}, volume = {1298}, year = {2010}, note = {International Conference on Modeling, Optimization, and Computing, Durgapur, INDIA, OCT 28-30, 2010}, month = {OCT}, pages = {151-159}, publisher = {Natl Inst Technol Durgapur; SERC, Dept Sci \& Technol; Caledonian Coll Engn; BRNS, Dept Atom Energy; DRDO, Minist Defence}, organization = {Natl Inst Technol Durgapur; SERC, Dept Sci \& Technol; Caledonian Coll Engn; BRNS, Dept Atom Energy; DRDO, Minist Defence}, address = {2 Huntington Quadrangle, STE 1no1, Melville, NY 11747-4501 USA}, abstract = {

Cyclohexane oxidation is an important but complex commercial reaction, wherein the desired product, K-A oil appears as an intermediates of the reaction sequence. A mathematical model has been developed for the bubble column reactor operating under isothermal conditions. The mass and energy model equations consisted of stiff ODEs. The model was applied to describe the behavior of bubble column reactor for aerial liquid phase cyclohexane oxidation. Effect of initial substrate concentration, catalyst loading and temperature was studied and discussed in detail. Conclusions were presented at the end of the study.

}, keywords = {K-A Oil Selectivity, Mathematical modeling, substrate conversion and product yield analysis}, isbn = {978-0-7354-0854-8}, issn = {0094-243X}, doi = {10.1063/1.3516293}, author = {Upkare, Makarand M. and Rajurkar, Kalpendra B. and Gupta, Pankaj R. and Jaganathan, Rengaswamy}, editor = {Paruya, S. and Kar, S. and Roy, S} } @article { ISI:000277280500019, title = {Measurements and molecular interactions for N,N-dimethylformamide with ionic liquid mixed solvents}, journal = {Journal of Physical Chemistry B}, volume = {114}, number = {18}, year = {2010}, month = {MAY}, pages = {6126-6133}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

To understand the molecular interactions between N,N-dimethylformamide (DMF) with two families of ionic liquids (ILs), we have measured thermophysical properties such as densities (rho) and ultrasonic sound velocities (a) over the whole composition range at 25 degrees C under atmospheric pressure. The excess molar volume (V(E)) and the deviation in isentropic compressibilities (Delta K(s)) were predicted using these properties as a function of the concentration of IL. These results are fitted to the Redlich-Kister polynomials. The materials investigated in the present study included two families of ILs such as ammonium salts and imidazolium salts. Diethylammonium acetate ([Et(2)NH][CH(3)COO], DEAA), triethylammonium actetate ([Et(3)NH][CH(3)COO], TEAA), triethylammonium dihydogen phosphate ([Et(3)NH][H(2)PO(4)], TEAP), and triethylammonium sulfate ([Et(3)NH][HSO(4)], TEAS) are ammonium salts and l-benzy1-3-methylimidazolium chloride (Bmiml[Cl]) belongs to the imidazolium family. The intermolecular interactions and structural effects were analyzed on the basis of the measured and the derived properties. A qualitative analysis of the results is discussed in terms of the ion dipole, ion-pair interactions, and hydrogen bonding between ILs and DMF molecules and their structural factors.

}, issn = {1520-6106}, doi = {10.1021/jp101209}, author = {Attri, Pankaj and Reddy, P. Madhusudan and Venkatesu, P. and Kumar, Anil and Hofman, T.} } @article { ISI:000274929000012, title = {Melting characteristics of superlattices of alkanethiol-capped gold nanoparticles: the {\textquoteleft}{\textquoteleft}excluded{\textquoteright}{\textquoteright} story of excess thiol}, journal = {Chemistry of Materials}, volume = {22}, number = {5}, year = {2010}, month = {MAR}, pages = {1680-1685}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Melting characteristics of gold nanoparticle superlattices obtained from nanoparticles capped by alkanethiols of different chain lengths (octane, dodecane and hexadecane) have been investigated. The alkanethrol capped nanoparticles were synthesized by the well-established digestive ripening method It is observed that as the chain length Of the thiol increases, the propensity to form superlattices decreases and the melting of the superlattice is observed at lower temperature However, the Formation of the 3D superlattice is critically dependent on the presence of {\textquoteleft}{\textquoteleft}excess{\textquoteright}{\textquoteright} thiol as determined from thermogravimetric and transmission electron microscope analysis. In the absence of {\textquoteleft}{\textquoteleft}excess{\textquoteright}{\textquoteright} thiol, only 2D hexagonally close-packed arrangements were seen

}, issn = {0897-4756}, doi = {10.1021/cm9031607}, author = {Sidhaye, Deepti S. and Bhagavatula L. V. Prasad} } @article { ISI:000283204900015, title = {Micro-/meso-porous stannosilicate composites (Sn-MFI/MCM-41) via two-step crystallization process: process parameter-phase relationship}, journal = {Microporous and Mesoporous Materials}, volume = {136}, number = {1-3}, year = {2010}, month = {DEC}, pages = {115-125}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Sn-MFI/MCM-41 composite material was successfully synthesized by monitoring the re-crystallization time in a simple two-step crystallization process. The length of period allowed for the recrystallization of the precursor species was found to be a controlling factor to achieve either the end members viz. Sn-MCM-41 and Sn-MFI or Sn-MFI/MCM-41 composite material. Powder XRD, FTIR, SEM, TEM, nitrogen sorption measurement, DRUV-vis and hydroxyalkylation of p-cresol reaction were used as the characterization tools. Attempts were also made to establish the relationship between type of phase formed and the process parameters such as aging time, re-crystallization temperature, time and molar ratios of TPAOH/SiO(2), CTMABr/SiO(2) and SiO(2)/SnO(2) in the gel. (C) 2010 Elsevier Inc. All rights reserved.

}, keywords = {composites, Crystallization, Micro-/meso-porous stannosilicate, p-Cresol hydroxyalkylation, Sn-MCM-41, Sn-MFI}, issn = {1387-1811}, doi = {10.1016/j.micromeso.2010.08.005}, author = {Niphadkar, Prashant S. and Garade, Ajit C. and Jha, Ratnesh Kumar and Rode, Chandrashekhar V. and Joshi, Praphulla N.} } @article { ISI:000274424100003, title = {Mild, efficient, and regioselective monobromination of arylamines and phenols using [BBIm]Br-3 as a new reagent}, journal = {Synthetic Communications}, volume = {40}, number = {5}, year = {2010}, month = {APR}, pages = {PII 919083074}, publisher = {TAYLOR \& FRANCIS INC}, address = {325 CHESTNUT ST, SUITE 800, PHILADELPHIA, PA 19106 USA}, abstract = {

We report here an efficient method for the synthesis and characterization of the room-temperature ionic liquid 1,3-di-n-butylimidazolium tribromide ([BBIm]Br-3) (2) and its application as an efficient reagent and solvent for regioselective bromination of arylamines and phenols under mild conditions. The bromination was carried out in the absence of organic solvents, and in most cases, the only extraction solvent needed was water. The spent 1,3-di-n-butylimidazolium bromide (1) was easily recycled.

}, keywords = {Ionic liquid, monobromination, Regioselective, Solvent-free, [BBIm]Br3}, issn = {0039-7911}, doi = {10.1080/00397910903009430}, author = {Borikar, Sanjay P. and Daniel, Thomas and Paul, Vincent} } @article {42579, title = {Mn-doped nanocrystals in light-emitting diodes: energy-transfer to obtain electroluminescence from quantum dots}, journal = {Applied Physics Letters}, volume = {97}, year = {2010}, month = {SEP}, pages = {Article number: 113502}, abstract = {

We fabricatelight-emitting diodes(LEDs) based on Mn-doped ZnSnanocrystals along with hole-transporting bis(3-methylphenyl)--diphenyl-benzidine (TPD). With Mn-doping, ZnSnanostructures exhibit a strong photoluminescence. The LEDs exhibit electroluminescence(EL) from Mn-doped ZnSquantum dots and TPD. In order to open up channels for energy-transfer from TPD to quantum dots and to achieve EL from only the nanoparticles, we grow core-shell nanoparticles with Mn-doped ZnS in the core and CdS as the shell layer. Excitons formed in TPD can now transfer their energy directly to the shell-layer to yield EL from only the nanoparticles.

}, doi = {10.1063/1.3489099}, author = {Rath, Arup Kumar and Bhaumik, Saikat and Pal, Amlan J.} } @article { ISI:000284743900017, title = {Model study of effect of M = Li+, Na+, Be2+, Mg2+, and Al3+ ion decoration on hydrogen adsorption of metal-organic framework-5}, journal = {International Journal of Hydrogen Energy}, volume = {35}, number = {23, SI}, year = {2010}, month = {DEC}, pages = {12846-12857}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

The effect of light metal ion decoration of the organic linker in metal organic framework MOF 5 on its hydrogen adsorption with respect to its hydrogen binding energy (Delta B E) and gravimetric storage capacity is examined theoretically by employing models of the form MC6H6 nH(2) where M = Li+ Na+ Be2+ Mg2+ and Al3+ A systematic investigation of the suitability of DFT functionals for studying such systems is also carried out Our results show that the interaction energy (Delta E) of the metal ion M with the benzene ring Delta B E and charge transfer (Q(trans)) from the metal to benzene ring exhibit the same increasing order Na+ \< Li+ \< Mg2+ \< Be2+ \< Al3+ Organic hnker decoration with the above metal ions strengthened H-2 MOF 5 interactions relative to its pure state However amongst these ions only Mg2+ ion resulted in Delta B E magnitudes that were optimal for allowing room temperature hydrogen storage applications of MOF 5 A much higher gravimetric storage capacity (6 15 wt \% H-2) is also predicted for Mg2+ decorated MOF 5 as compared to both pure MOF 5 and Li+ decorated MOF (C) 2010 Professor T Nejat Veziroglu Published by Elsevier Ltd All rights reserved

}, keywords = {Binding energy, Hydrogen adsorption, Hydrogen storage, Metal organic frameworks}, issn = {0360-3199}, doi = {10.1016/j.ijhydene.2010.08.054}, author = {Maark, Tuhina Adit and Pal, Sourav} } @article { ISI:000273066200048, title = {Modular total synthesis of aculeatins A, B, E, F and 6-epi-aculeatins E, F}, journal = {Tetrahedron}, volume = {66}, number = {1}, year = {2010}, month = {JAN}, pages = {390-399}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

The total synthesis of aculeatins A, B. E and F confirming the assigned absolute configuration of recently isolated aculeatins E and F is documented. A convergent approach has been designed by the addition of both the terminal units (phenol and side chain) at an advanced stage. The central 1,3,5-triol unit with the requisite stereochemistry was prepared from the commercially available alpha-D-glucoheptonic-gamma-lactone. Selective O-debenzylation during the hydrogenolysis of the diyne intermediate and the one pot phenolic oxidation with concomitant spiroketalization highlight the accomplished total syntheses. (C) 2009 Elsevier Ltd. All rights reserved.

}, keywords = {aculeatins, Alkyne-oxirane coupling, Natural products synthesis, Oxidative spiroketalization, Sonogashira coupling}, issn = {0040-4020}, doi = {10.1016/j.tet.2009.10.058}, author = {Ramana, C. V. and Pandey, Sunil Kumar} } @article { ISI:000274375500003, title = {Molecular cloning, over expression, and activity studies of a peptidic HIV-1 protease inhibitor: designed synthetic gene to functional recombinant peptide}, journal = {Peptides}, volume = {31}, number = {1}, year = {2010}, month = {JAN}, pages = {16-21}, publisher = {ELSEVIER SCIENCE INC}, address = {360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA}, abstract = {

The aspartic protease inhibitor (ATBI) purified from a Bacillus sp. is a potent inhibitor of several proteases including recombinant HIV-1 protease, pepsin, and fungal aspartic protease. In this study, we report the cloning, and over expression of a synthetic gene coding for ATBI in Escherichia coli and establish a purification Protocol. The ATBI molecule consists of eleven amino acids and is peptidic in nature. We used the peptide sequence data of ATBI to synthesize complementary oligonucleotides, which were annealed and subsequently cloned in-frame with the gene for glutathione-S-transferase (GST). The expression of the resulting fusion protein was induced in E. coli BL21-A1 cells using arabinose. The recombinant peptide was Purified using a reduced glutathione column, and cleaved with Factor Xa to remove the GST tag. The resultant product was further purified to homogeneity using RP-HPLC. Mass spectroscopy analysis revealed that the purified peptide had a molecular weight of 1186 Da which matches the theoretical molecular weight of the amino acids present in the synthetic gene. The recombinant peptide was found to be active in vitro against HIV-1 protease, pepsin, and fungal aspartic protease. The protocol described in this study may be used to clone pharmaceutically important peptide molecules. (C) 2009 Elsevier Inc. All rights reserved.

}, keywords = {Gateway cloning, HIV-1 protease, inhibitor, Proteases, Synthetic gene}, issn = {0196-9781}, doi = {10.1016/j.peptides.2009.09.034}, author = {Vathipadiekal, Vinod and Umasankar, Perunthottathu K. and Patole, Milind S. and Rao, Mala} } @article { ISI:000274432400021, title = {Molecular electric dipole moments using the GVVPT2 variant of multireference perturbation theory}, journal = {Chemical Physics Letters}, volume = {487}, number = {1-3}, year = {2010}, month = {FEB}, pages = {116-121}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

A Lagrangian approach for electric dipoles within second order Generalized Van Vleck Perturbation Theory (GVVPT2) is presented. The Lagrangian approach for this response property requires that only one, perturbation-independent, set of simultaneous equations needs to be solved. The presented formulation is demonstrated numerically on several well studied molecules at their equilibrium bond lengths and on the complete potential energy curves of the ground and first excited states of LiH. Numerical corroboration of the expected continuity for molecular properties for the GVVPT2 method is observed. It is seen that the GVVPT2 electric dipoles are in good agreement with experiment and with other high accuracy theoretical methods. (C) 2010 Elsevier B.V. All rights reserved.

}, issn = {0009-2614}, doi = {10.1016/j.cplett.2010.01.003}, author = {Theis, Daniel and Khait, Yuriy G. and Pal, Sourav and Hoffmann, Mark R.} } @article { ISI:000275755500010, title = {Monitoring structural defects and crystallinity of carbon nanotubes in thin films}, journal = {Pramana-Journal of Physics}, volume = {74}, number = {3}, year = {2010}, month = {MAR}, pages = {447-455}, publisher = {INDIAN ACAD SCIENCES}, address = {C V RAMAN AVENUE, SADASHIVANAGAR, P B \#8005, BANGALORE 560 080, INDIA}, abstract = {

We report the influence of catalyst formulation and reaction temperature on the formation of carbon nanotube (CNT) thin films by the chemical vapour deposition (CVD) method. Thin films of CNTs were grown on Fe-Mo/Al(2)O(3)-coated silicon wafer by thermal decomposition of methane at different temperatures ranging from 800 to 1000A degrees C. The electron microscopic investigations, SEM as well as HRTEM, of the as-grown CNT thin films revealed the growth of uniform multi-walled CNTs in abundance. The intensity ratio of D-band to G-band and FWHM of G-band through Raman measurements clearly indicated the dependency of structural defects and crystallinity of CNTs in thin films on the catalyst formulation and CVD growth temperature. The results suggest that thin films of multi-walled CNTs with negligible amount of defects in the nanotube structure and very high crystallinity can be obtained by thermal CVD process at 925A degrees C.

}, keywords = {Carbon nanotubes, chemical vapour deposition, Raman spectroscopy, scanning electron microscopy, Thin films}, issn = {0304-4289}, doi = {10.1007/s12043-010-0040-9}, author = {Mahajan, S. S. and Bambole, M. D. and Gokhale, S. P. and Gaikwad, A. B.} } @article { ISI:000286021300025, title = {Multistate unfolding of alpha-mannosidase from Canavalia ensiformis (Jack Bean): evidence for the thermostable molten globule}, journal = {Biochemical and Biophysical Research Communications}, volume = {403}, number = {3-4}, year = {2010}, month = {DEC}, pages = {391-397}, publisher = {ACADEMIC PRESS INC ELSEVIER SCIENCE}, address = {525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA}, abstract = {

The relevance of partially ordered states of proteins (such as the molten-globule state) in cellular processes is beginning to be understood. We examined the conformational transitions in a multimeric and high molecular weight class II alpha-mannosidase from Canavalia ensiformis (Jack Bean) (Jb alpha-man) utilizing intrinsic fluorescence, solute quenching, hydrophobic dye binding, size exclusion chromatography and circular dichroism (CD) spectroscopy for the protein in presence of Guanidine hydrochloride (GdnHCl). The decomposition analysis of the protein spectra obtained during unfolding showed progressive appearance of class S, I, II and III trp. The parameter A and spectral center of mass showed multi state unfolding of the protein and phase diagram analysis revealed formation of an intermediate of Jb alpha-man in the vicinity of 1 M GdnHCl. The intermediate exhibited compact secondary and distorted tertiary structure with exposed hydrophobic amino acids on the surface, indicating the molten-globule nature. The dissociation, partial unfolding and aggregation of Jb alpha-man occurred simultaneously during chemical denaturation. The molten-globule possessed slightly higher hydrodynamic radius, perturbance in the structure up to 60 degrees C and stability of the structure up to 80 degrees C unlike the native Jack Bean alpha-mannosidase. The modes of chemical and thermal denaturation of the native protein were different. The solute quenching parameters confirmed the altered confirmation of the intermediate. Taken together, our results constitute one of the early reports of formation of GdnHCl induced molten globule in a class II alpha-mannosidase. (C) 2010 Elsevier Inc. All rights reserved.

}, keywords = {alpha-Mannosidase, Circular dichroism, fluorescence, Guanidine hydrochloride, Molten globule, Thermostability, Unfolding}, issn = {0006-291X}, doi = {10.1016/j.bbrc.2010.11.041}, author = {Kumar, Avinash and Gaikwad, Sushama M.} } @article { ISI:000293175800026, title = {Maghemite (hematite) core (shell) nanorods via thermolysis of a molecular solid of Fe-complex}, journal = {Dalton Transactions}, volume = {40}, number = {31}, year = {2011}, month = {2011}, pages = {8003-8011}, publisher = {ROYAL SOC CHEMISTRY}, type = {Article}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

An Fe-metal complex with 2{\textquoteright}-hydroxy chalcone (2{\textquoteright}-HC) ligands [Fe(III) (2{\textquoteright}-hydroxy chalcone) 3] is synthesized by a chemical route and is subjected to different thermal treatments. Upon thermolysis in air at 450 degrees C for 3 h the complex yields maghemite (gamma-Fe(2)O(3)) nanorods with a thin hematite (alpha-Fe(2)O(3)) shell. X-Ray diffraction (XRD), Mossbauer spectroscopy, diffuse reflectance spectroscopy (UV-DRS), high resolution transmission electron microscopy (HR-TEM), field emission scanning electron microscopy (FE-SEM) and vibrating sample magnetometry (VSM) are used to characterize the samples. The stability of the ligand and the Fe-complex is further examined by using thermogravimmetric/differential thermal analysis (TGA/DTA). We suggest a residual ligand controlled mechanism for the formation of an anisotropic nanostructure in a crumbling molecular solid undergoing ligand decomposition. Since the band gap of iron oxide is in the visible range, we explored the use of our core shell nano-rod sample for photocatalytic activity for H(2) generation by H(2)S splitting under solar light. We observed high photocatalytic activity for hydrogen generation (75 ml h(-1)).

}, issn = {1477-9226}, doi = {10.1039/c1dt10319a}, author = {Chaudhari, N. S. and Warule, S. S. and Muduli, Subas and Kale, B. B. and Jouen, Samuel and Lefez, Benoit and Hannoyer, Beatrice and Ogale, Satishchandra B.} } @article { ISI:000293741800076, title = {Magnetic and electric responsive hydrogel-magnetic nanocomposites for drug-delivery application}, journal = {Journal of Applied Polymer Science}, volume = {122}, number = {2}, year = {2011}, month = {OCT}, pages = {1364-1375}, publisher = {WILEY-BLACKWELL}, address = {COMMERCE PLACE, 350 MAIN ST, MALDEN 02148, MA USA}, abstract = {

Magnetic and electrically responsive hydrogel networks were developed for drug-delivery applications. The hydrogel matrices were synthesized by the polymerization of acrylamide monomer in the presence of carboxymethylcellulose (CMC) or methylcellulose (MC) with N,N-methylenebisacrylamide, a crosslinker with the redox initiating system ammonium persulfate/tetramethylethylenediamine. The magnetic nanoparticles were generated throughout these hydrogel matrices by an in situ method by the incorporation of iron ions and their subsequent reduction with ammonia. A series of hydrogel-magnetic nanocomposites (HGMNCs) were developed with various CMC and MC compositions. The synthesized HGMNCs were characterized with spectral (Fourier transform infrared and ultraviolet-visible spectroscopy), X-ray diffraction, thermal, and microscopy methods. These HGMNCs contained iron oxide (Fe3O4) nanoparticles with an average particle size of about 22 nm, as observed by transmission electron microscopy. The dielectrical properties of the pure hydrogel (HG); the hydrogel loaded with iron ions, or the hydrogel iron-ion composite (HGIC); and the HGMNCs were measured. These results suggest that HGMNCs exhibited higher dielectric constants compared to HG and HGICs. The curcumin loading and release characteristics were also measured for HG, HGIC, and HGMNC systems. These data revealed that there was a sustained release of curcumin from HGMNCs because of the presence of magnetic nanoparticles in the hydrogel networks. (C) 2011 Wiley Periodicals, Inc. J Appl Polym Sci 122: 1364-1375, 2011

}, keywords = {hydrogels, magnetic polymers, Nanocomposites, nanoparticle, nanotechnology}, issn = {0021-8995}, doi = {10.1002/app.34016}, author = {Reddy, N. Narayana and Mohan, Y. Murali and Varaprasad, K. and Ravindra, S. and Joy, Pattayil Alias and Raju, K. Mohana} } @article { ISI:000288772300011, title = {Magnetic properties of thermal plasma synthesized nanocrystalline nickel ferrite (NiFe2O4)}, journal = {Journal of Alloys and Compounds}, volume = {509}, number = {12}, year = {2011}, month = {MAR}, pages = {4404-4413}, publisher = {ELSEVIER SCIENCE SA}, address = {PO BOX 564, 1001 LAUSANNE, SWITZERLAND}, abstract = {

A rapid synthesis method is reported for magnetic nanoparticles of nickel ferrite involving thermal plasma assisted vapor phase condensation process. The as-synthesized samples were characterized by X-ray Diffraction, Transmission Electron Microscopy, Vibrating Sample Magnetometer and X-ray Photoelectron Spectroscopy techniques. The average particle size was determined from the TEM micrographs and found to be around 30 nm. The effects of reactor parameters on the magnetic and structural properties have been evaluated, to find the optimized parameters so as to achieve the highest values of saturation magnetization and coercivity. Reasonably high saturation magnetization (48 emu/g) has been assigned to the high degree of crystallinity, achieved on account of high temperature during the growth, and the cation redistribution. The high value of coercivity (1150e) is explained on the basis of possible lattice defects arising from the cation redistribution. Detailed analysis of cation distribution using the XRD line intensity data leads to the conclusion that these samples are iron deficit and nickel rich. (C) 2011 Elsevier B.V. All rights reserved.

}, keywords = {crystal structure, Magnetic measurements, Magnetization, Nanostructured materials, TEM}, issn = {0925-8388}, doi = {10.1016/j.jallcom.2011.01.057}, author = {Nawale, Ashok B. and Kanhe, Nilesh S. and Patil, K. R. and Bhoraskar, S. V. and Mathe, Vikas L. and Das, A. K.} } @article { ISI:000289518000002, title = {Magnetite/CdTe magnetic-fluorescent composite nanosystem for magnetic separation and bio-imaging}, journal = {Nanotechnology}, volume = {22}, number = {22}, year = {2011}, month = {JUN}, pages = {Article No. 225101}, publisher = {IOP PUBLISHING LTD}, type = {Article}, address = {TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND}, abstract = {

A new synthesis protocol is described to obtain a CdTe decorated magnetite bifunctional nanosystem via dodecylamine (DDA) as cross linker. High resolution transmission electron microscopy (HRTEM), energy-dispersive x-ray spectroscopy (EDAX), vibrating sample magnetometry (VSM), Fourier transform infrared spectroscopy (FTIR), diffuse reflectance spectroscopy (DRS) and fluorescence microscopy are used to characterize the constitution, size, composition and physical properties of these superparamagnetic-fluorescent nanoparticles. These CdTe decorated magnetite nanoparticles were then functionalized with anti-epidermal growth factor receptor (EGFR) antibody to specifically target cells expressing this receptor. The EGFR is a transmembrane glycoprotein and is expressed on tumor cells from different tissue origins including human leukemic cell line Molt-4 cells. The magnetite-CdTe composite nanosystem is shown to perform excellently for specific selection, magnetic separation and fluorescent detection of EGFR positive Molt-4 cells from a mixed population. Flow cytometry and confocal laser scanning microscopy results show that this composite nanosystem has great potential in antibody functionalized magnetic separation and imaging of cells using cell surface receptor antibody.

}, issn = {0957-4484}, doi = {10.1088/0957-4484/22/22/225101}, author = {Kale, Anup and Kale, Sonia and Yadav, Prasad and Gholap, Haribhau and Pasricha, Renu and Jog, Jyoti Prakash and Lefez, Benoit and Hannoyer, Beatrice and Shastry, Padma and Ogale, Satishchandra B.} } @article { ISI:000285390900010, title = {Main-chain supramolecular block copolymers}, journal = {Chemical Society Reviews}, volume = {40}, number = {1}, year = {2011}, month = {JAN}, pages = {129-137}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Block copolymers are key building blocks for a variety of applications ranging from electronic devices to drug delivery. The material properties of block copolymers can be tuned and potentially improved by introducing noncovalent interactions in place of covalent linkages between polymeric blocks resulting in the formation of supramolecular block copolymers. Such materials combine the microphase separation behavior inherent to block copolymers with the responsiveness of supramolecular materials thereby affording dynamic and reversible materials. This tutorial review covers recent advances in main-chain supramolecular block copolymers and describes the design principles, synthetic approaches, advantages, and potential applications.

}, issn = {0306-0012}, doi = {10.1039/c0cs00073f}, author = {Yang, Si Kyung and Ambade, Ashootosh V. and Weck, Marcus} } @article { ISI:000288908100001, title = {Many manifestations of digestive ripening: monodispersity, superlattices and nanomachining}, journal = {New Journal of Chemistry}, volume = {35}, number = {4}, year = {2011}, month = {JAN}, pages = {755-763}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Digestive ripening has now been established as a very convenient route to obtain monodisperse nanoparticles from polydisperse ones by refluxing the latter in the presence of an excess ligand. Many ligands including long chain thiols, amines, or phosphines have been shown to be effective digestive ripening agents. It is hypothesized that the surface active groups of such digestive ripening agents bind and remove reactive surface atoms/clusters from big nanoparticles and redeposit them on smaller nanoparticles. In this way, large particles become smaller, while small particles become larger, and eventually, an equilibrium size is obtained that is specific to each of the digestive ripening agents used. Herein, the digestive ripening procedure is reviewed, discussed and its utility spanning the preparation of monodispersed metal nanoparticles, alloy nanoparticles, superlattice structures and the most interesting nano-machining (wherein the monodisperse particles can be reverted back to the polydisperse system) is demonstrated.

}, issn = {1144-0546}, doi = {10.1039/c0nj00359j}, author = {Sidhaye, Deepti S. and Bhagavatula L. V. Prasad} } @article { ISI:000290345300002, title = {Mapping of QTLs governing agronomic and yield traits in chickpea}, journal = {Journal of Applied Genetics}, volume = {52}, number = {1}, year = {2011}, month = {FEB}, pages = {9-21}, publisher = {SPRINGER HEIDELBERG}, address = {TIERGARTENSTRASSE 17, D-69121 HEIDELBERG, GERMANY}, abstract = {

Chickpea is one of the most important leguminous cool season food crops, cultivated prevalently in South Asia and Middle East. The main objective of this study was to identify quantitative trait loci (QTLs) associated with seven agronomic and yield traits in two recombinant inbred line populations of chickpea derived from the crosses JG62xVijay (JV population) and VijayxICC4958 (VI population) from at least three environments. Single locus QTL analysis involved composite interval mapping (CIM) for individual traits and multiple-trait composite interval mapping (MCIM) for correlated traits to detect pleiotropic QTLs. Two-locus analysis was conducted to identify the main effect QTLs (M-QTLs), epistatic QTLs (E-QTLs) and QTL x environment interactions. Through CIM analysis, a total of 106 significant QTLs (41 in JV and 65 in VI populations) were identified for the seven traits, of which one QTL each for plant height and days to maturity was common in both the populations. Six pleiotropic QTLs that were consistent over the environments were also identified. LG2 in JV and LG1a in VI contained at least one QTL for each trait. Hence, concentrating on these LGs in molecular breeding programs is most likely to bring simultaneous improvement in these traits.

}, keywords = {Cicer arietinum, QTL analysis, QTL x environment interaction, Two-locus analysis, Yield traits}, issn = {1234-1983}, doi = {10.1007/s13353-010-0016-y}, author = {Gowda, S. J. M. and Radhika, P. and Mhase, L. B. and Jamadagni, B. M. and Gupta, V. S. and Kadoo, Narendra Y.} } @article { ISI:000293993600017, title = {Method to extract intact and pure RNA from mycobacteria}, journal = {Analytical Biochemistry}, volume = {417}, number = {2}, year = {2011}, month = {OCT}, pages = {286-288}, publisher = {ACADEMIC PRESS INC ELSEVIER SCIENCE}, address = {525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA}, abstract = {

We describe a high-yielding, simple, and aerosol-free protocol for the isolation of RNA from mycobacteria that does not require sophisticated instruments. The method yielded 50 mu g of RNA from 10(7) cells, 50 times more than a recently reported method. Our method can extract total RNA from aerobically grown bacteria and from in vitro hypoxia-induced dormant bacilli and mycobacteria residing within infected macrophages. (C) 2011 Elsevier Inc. All rights reserved.

}, keywords = {Dormant, Hypoxia, Mycobacteria, RNA isolation, Spheroplast, Trizol}, issn = {0003-2697}, doi = {10.1016/j.ab.2011.06.028}, author = {Akhtar, Shamim and Sarkar, Sampa and Mishra, Abhishek and Sarkar, Dhiman} } @article { ISI:000295843900024, title = {MgCl2 center dot 6PhCH(2)OH - a new molecular adduct as support material for ziegler-natta catalyst: synthesis, characterization and catalytic activity}, journal = {Dalton Transactions}, volume = {40}, number = {41}, year = {2011}, month = {SEP}, pages = {10936-10944}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Benzyl alcohol has been used to prepare a single phase MgCl2 center dot 6BzOH molecular adduct as a support for an ethylene polymerization catalyst (Ziegler catalyst). The structural, spectroscopic and morphological aspects of the MgCl2 center dot 6BzOH molecular adduct and the Ziegler catalyst have been thoroughly studied by various physicochemical characterization techniques. The presence of MgO6 octahedrons due to the interaction of Mg2+ with six -OH groups of the benzyl alcohol is confirmed from a Raman feature at 703 cm(-1), and structural studies. The supported catalyst activity has been evaluated for the ethylene polymerization reaction. The lower polymerization activity of the titanated Ziegler-Natta catalyst compared with a standard catalyst is attributed to the strong interaction of titanium chloride with the support and associated electronic factors.

}, issn = {1477-9226}, doi = {10.1039/c1dt10786k}, author = {Gnanakumar, Edwin S. and Thushara, K. S. and Bhange, Deu S. and Mathew, Renny and Ajithkumar, Thalasseril G. and Rajamohanan, P. R. and Bhaduri, Sumit and Gopinath, Chinnakonda S.} } @article { ISI:000286904500164, title = {Microbial production of xylitol from D-xylose and sugarcane bagasse hemicellulose using newly isolated thermotolerant yeast Debaryomyces hansenii}, journal = {Bioresource Technology}, volume = {102}, number = {3}, year = {2011}, month = {FEB}, pages = {3304-3308}, publisher = {ELSEVIER SCI LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND}, abstract = {

A thermotolerant yeast capable of fermenting xylose to xylitol at 40 C was isolated and identified as a strain of Debaryomyces hansenii by ITS sequencing. This paper reports the production of xylitol from D-xylose and sugarcane bagasse hemicellulose by free and Ca-alginate immobilized cells of D. hansenii. The efficiency of free and immobilized cells were compared for xylitol production from D-xylose and hemicellulose in batch culture at 40 degrees C. The maximum xylitol produced by free cells was 68.6 g/L from 100 g/L of xylose, with a yield of 0.76 g/g and volumetric productivity 0.44 g/L/h. The yield of xylitol and volumetric productivity were 0.69 g/g and 0.28 g/L/h respectively from hemicellulosic hydrolysate of sugarcane bagasse after detoxification with activated charcoal and ion exchange resins. The Ca-alginate immobilized D. hansenii cells produced 73.8 g of xylitol from 100 g/L of xylose with a yield of 0.82 g/g and volumetric productivity of 0.46 g/L/h and were reused for five batches with steady bioconversion rates and yields. (C) 2010 Elsevier Ltd. All rights reserved.

}, keywords = {Immobilization, Sugarcane bagasse hemicellulose, Thermotolerant Debaryomyces hansenii, xylitol, Xylose}, issn = {0960-8524}, doi = {10.1016/j.biortech.2010.10.074}, author = {Prakash, Gyan and Varma, Anjanikumar and Prabhune, Asmita and Shouche, Yogesh and Rao, Mala} } @article { ISI:000295236700066, title = {Microencapsulation enhances the anti-ulcerogenic properties of entada africana leaf extract}, journal = {Journal of Ethnopharmacology}, volume = {137}, number = {1}, year = {2011}, month = {SEP}, pages = {553-561}, publisher = {ELSEVIER IRELAND LTD}, address = {ELSEVIER HOUSE, BROOKVALE PLAZA, EAST PARK SHANNON, CO, CLARE, 00000, IRELAND}, abstract = {

Ethnopharmacological relevance: The antiulcer potentials of most plants still remain largely unexplored, despite their prospects evidenced by their use as ethnomedicine. Entada africana (Mimosaceae) has been widely used in Africa for the treatment of skin infections, wounds, tonic for stomach troubles and against diphtheria-like throat complaints. The aim of the present study was to evaluate the anti-ulcer properties of Entada africana (EA) ethanol leaf extract and to obtain a novel multiparticulate pharmaceutical formulation (ACE) with it. Materials and methods: Ethanol or Indomethacin was administered to rats after oral administration of EA (200, 400 and 800 mg extract/kg b.w), ACE (400 and 800 mg/kg bw), cimetidine (100 mg/kg bw), misoprostol (40 mu g/kg bw) or distilled water/saline (vehicle). Anti ulcer property was evaluated by examining and scoring stomach lesions. Results: The extract exhibited significant (P \< 0.01) cytoprotective effect against ethanol and indomethacin induced gastro ulceration. The microcapsules showed enhanced cytoprotective effect against ethanol and indomethacin induced gastro ulceration. Histopathologically, the effects of EA and ACE on mucus epithelia were mild with reduced neutrophil, eosinophil and lymphocytic infiltration in stomach tissues of rats ulcerated with ethanol. Conclusions: Our current findings show that EA and its multiparticulate formulation may be a useful preparation in peptic ulcer disease. (C) 2011 Elsevier Ireland Ltd. All rights reserved.

}, keywords = {Alginate, Antiulcer, Calcium chloride, Entada africana, Microcapsules}, issn = {0378-8741}, doi = {10.1016/j.jep.2011.06.012}, author = {Obidike, I. C. and Emeje, M. O.} } @article { ISI:000234250400007, title = {Microwave-hydrothermal (MH) synthesis of Ba1-xSrxTiO3 (BST)}, journal = {Ferroelectrics}, volume = {327}, year = {2011}, note = {4th Asian Meeting on Ferroelectricity (AMF-4), Indian Inst Sci, Bangalore, INDIA, DEC 12-15, 2003}, month = {MAR}, pages = {39-43}, publisher = {Dept Sci \& Technol; Defense R\& D Org; Council Sci \& Ind Res; Mat Res Soc India; Indian Inst Sci; IEEE UFFC; Taylor \& Francis Sci Publ; Int Journal FERROELECT}, address = {4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND}, abstract = {

The barium-strontium titanate (BST) powders are used in fabrication of various microelectronic devices (because of their field- \& composition dependent dielectric properties), integrated capacitors \& as thin dielectric layer in DRAM (dynamic random access memories). The utility of MH synthesis route in deriving the BST powders was explored in the present studies under strongly alkaline conditions (pH \> 12). Potassium titanyl oxalate (KTO) and nitrates of Ba \& Sr were used as the starting precursors and KOH as a mineralizer. The typical BST composition, namely, BST with Sr = 0.25 was chosen for the experimentation. All the MH experiments were carried out in the MARS-5 microwave accelerated digestion system (CEM Corpn., USA). The stoichiometric BST powders were obtained under the MH conditions of 200 degrees C, 200 psi, and 30 min when the Ba/Sr ratio (greater than or similar to 3.25) was kept slightly in excess. The acetic acid treated and water washed MH derived powders showed formation of exclusively cubic BST phase (a(0) = 3.992 A degrees) as confirmed by XRD. These powders were further processed in the form of disks and sintered at high temperature (1350 degrees C/4 h) in air to obtain dense (rho \>= 92\%) ceramic bodies. Electrical measurements on the lapped and electroded samples (sintered at 1350 degrees C/4h) revealed epsilon(T-c) = 6800, tan delta = 0.1\% and T-c = 32 degrees C. These properties are comparable to the reported standard data in the literature.

}, issn = {0015-0193}, doi = {10.1080/00150190500316226}, author = {Deshpande, S. B. and Khollam, Y. B. and Potdar, H. S.} } @article { ISI:000297792700001, title = {Mode-coupling glass transition in a fluid confined by a periodic potential}, journal = {Physical Review E}, volume = {84}, number = {6, 1}, year = {2011}, month = {DEC}, pages = {061501}, publisher = {AMER PHYSICAL SOC}, address = {ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA}, abstract = {

We show that a fluid under strong spatially periodic confinement displays a glass transition within mode-coupling theory at a much lower density than the corresponding bulk system. We use fluctuating hydrodynamics, with confinement imposed through a periodic potential whose wavelength plays an important role in our treatment. To make the calculation tractable we implement a detailed calculation in one dimension. Although we do not expect simple 1d fluids to show a glass transition, our results are indicative of the behavior expected in higher dimensions. In a certain region of parameter space we observe a three-step relaxation reported recently in computer simulations [S. H. Krishnan, Ph.D. thesis, Indian Institute of Science (2005); Kim et al., Eur. Phys. J. Special Topics 189, 135 (2010)] and a glass-glass transition. We compare our results to those of Krakoviack [Phys. Rev. E 75, 031503 (2007)] and Lang et al. [Phys. Rev. Lett. 105, 125701 (2010)].

}, issn = {1539-3755}, doi = {10.1103/PhysRevE.84.061501}, author = {Nandi, Saroj Kumar and Bhattacharyya, Sarika Maitra and Ramaswamy, Sriram} } @article { ISI:000290357000002, title = {Modeling \& simulation of micro reactor with nitration of 2-methyl-4,6 dihydroxy-pyrimidine}, journal = {Science and Technology of Energetic Materials}, volume = {72}, number = {1-2}, year = {2011}, month = {JAN}, pages = {9-20}, publisher = {JAPAN EXPLOSIVES SOC}, address = {C/O JAPAN EXPLOSIVES INDUSTRY ASSOC, ICHIJOJI BLDG., 2-3-22 AZABUDAI, MINATO-KU, TOKYO, 106-0041, JAPAN}, abstract = {

Nitration of 2-methyl-4,6-dihydroxypyrimidine (MDP) using concentrated sulfuric acid and nitric acid as nitrating mixture is a highly exothermic and hazardous reaction. Conducting such reaction in a batch reactor follow an unsteady state and its trajectory depends on various important parameters such as initial reactor temperature, initial composition of reaction mass, temperature of circulating coolant, etc. However, over all productivity, process control and safety of the batch process is highly restricted due to lower surface to volume ratio. In the present work, an effort has been made to over come the limitations of batch reactor by using the novel micro reactor device. Micro reactor is having extremely high surface to volume ratio, which has been explored to carry out nitration of MDP both numerically as well as experimentally and the results were compared with conventional batch reactor. The micro reaction system has been modeled using two dimensional (2-D) heat flow and mass transfer equations. The kinetic rate equation for nitration of MDP has evaluated experimentally by differential method which is used in modeling of the micro reactor. The numerical results from the 2-D model for conversion and temperature profile along the length and radius of micro reactor have been compared with corresponding results obtained from batch reactor. In order to validate the model, several experiments were conducted in micro reactor set-up with the variation of flow rate, residence time, concentration, temperature, etc. The experimental results from micro reactor revealed that nitration of MDP takes place even at much lower concentration and lower residence time with better control of temperature profile. Also, the reaction takes place in laminar region compared to turbulent region in corresponding batch reactor setup.

}, keywords = {2-D modeling, 2-methyl-4, 6 dihydroxypyrimidine, Batch reactor, micro reactor}, issn = {1347-9466}, author = {Mandal, Alok Kumar and Pandey, Raj Kishore and Asthana, Nandan and Kulkarni, Amol and Kulkarni, Bhaskar Dattatraya} } @conference {43382, title = {Molecular dynamics simulations of ch4 clathrate hydrate dissociation adjacent to hydrated silica surfaces}, booktitle = {7th International Conference on Gas Hydrates}, year = {2011}, month = {JUL}, abstract = {

We use molecular dynamics simulations to study the decomposition of structure I CH4 clathrate hydrate exposed to water. Simulations are performed for a hydrate + water system and two related cases with the hydrate adjacent to hydrate silica layers. The simulations are in the NVE adiabatic ensemble paying careful attention to the non-isothermal nature of the hydrate dissociation process. The effects of mass and energy transfer on the hydrate dissociation rate are studied. The effect of the silica surface on the dissociation rate and mechanism are studied. It is observed that the hydrate layer decomposes more quickly in simulations where it is in contact with silica. The implications on decomposition of the hydrate in hydrate reservoirs adjacent to sand sediments are discussed.

}, author = {Bagherzadeh, A. and Englezos, Peter and Alavi, S. and Kumar, Rajnish and Ripmeester, John A.} } @article { ISI:000292455700027, title = {Money handling and obesity: a test of the exaptation hypothesis}, journal = {Current Science}, volume = {100}, number = {11}, year = {2011}, month = {JUN}, pages = {1695-1700}, publisher = {INDIAN ACAD SCIENCES}, address = {C V RAMAN AVENUE, SADASHIVANAGAR, P B \#8005, BANGALORE 560 080, INDIA}, abstract = {

The food reward centres in the brain play a central role in the regulation of food intake and thereby obesity. In the modern lifestyle, a number of artificial rewards such as money have been introduced and brain areas evolved for handling food rewards appear to be exapted to handle money and other rewards. This implies that the changing behaviour related to these rewards could influence obesity. Considering money as a reward, we conducted a survey of 211 full-time cashiers to test whether ownership over cash, amount of cash handled and duration of cash-handling work correlated with obesity parameters. Body mass index was significantly affected by sex, ownership, amount of money handled and duration of cash-handling service. Waist-to-hip ratio was significantly affected by sex, amount of money handled and marginally by ownership. The results are compatible with the exaptation hypothesis. It is possible that increasing importance of non-food rewards may play a significant role in the obesity epidemic.

}, keywords = {Body weight, economics of obesity, exaptation hypothesis, money handling}, issn = {0011-3891}, author = {Karve, Shraddha and Shurpali, Ketaki and Dahanukar, Neelesh and Paranjape, Sharayu and Jog, Maithili and Belsare, Prajakta and Watve, Milind} } @article { ISI:000292118800013, title = {Morphological changes in nanoparticulate silver films due to electron beam irradiation of polystyrene substrates}, journal = {Nuclear Instruments \& Methods in Physics Research Section B-Beam Interactions With Materials and Atoms}, volume = {269}, number = {13}, year = {2011}, month = {JUL}, pages = {1534-1539}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Results of the studies on the effect of 8 MeV electron beam irradiation of polystyrene substrates on the morphology of silver particulate films deposited at 455 K in a vacuum of 8 x 10(-6) Torr are reported. Optical absorption studies show the presence of transverse and longitudinal plasmon resonance for films deposited on irradiated polystyrene. Scanning electron microscopy reveals a decrease in particle size with smaller inter-particle separation for irradiated films. Larger clusters are formed in the case of films deposited on polystyrene after 300 h of irradiation. In this paper, we show that the morphology of silver nanoparticulate films can be modified by electron irradiation of inert polymer substrates like polystyrene. The change observed due to irradiation is attributed to the formation of free radicals, thereby altering the polymer-metal interaction. (C) 2011 Elsevier B.V. All rights reserved.

}, keywords = {Electron bombardment, Optical properties, Particulate films, Polymers, Silver, surface morphology}, issn = {0168-583X}, doi = {10.1016/j.nimb.2011.04.109}, author = {Pattabi, Manjunatha and Gurumurthy, S. C. and Sanjeev, Ganesh and Gaikwad, A. B.} } @article { ISI:000290692400035, title = {Morphology and polymorphic phase changes of calcium carbonate micro/nanocrystals using fruit extracts}, journal = {Journal of Nanoscience and Nanotechnology}, volume = {11}, number = {5}, year = {2011}, month = {MAY}, pages = {3997-4003}, publisher = {AMER SCIENTIFIC PUBLISHERS}, address = {25650 NORTH LEWIS WAY, STEVENSON RANCH, CA 91381-1439 USA}, abstract = {

This study reveals the morphology and polymorphic phase changes of calcium carbonate crystals into a mixture of calcite and aragonite micro/nanocrystals of interesting morphology at room temperature by a simple reaction with fruit extracts of Tamarindus indica and Emblica officinalis respectively by mixing CaCO(3) solutions with their corresponding extracts. The control experiments were carried out to establish the plausible role of tartaric acid from Tamarindus indica and ascorbic acid from Emblica officinalis in this regard. The quantitative determination of CaCO(3) phases was done based on the use of intensities obtained from corresponding XRD spectrum. The molar \%. of aragonite was found to be more in case of TA and AA rather than TI and EO respectively, however the calcite was observed to be the predominant phase in all four reactions. Interestingly, the TI changes the rhombohedral morphology of calcite to elongated rods, whereas EO induces a great polymorphic phase change.

}, keywords = {Aragonite, Calcite, Emblica officinalis, Morphology Changes, Polymorphic Changes, Tamarindus indica}, issn = {1533-4880}, doi = {10.1166/jnn.2011.4133}, author = {Ankamwar, Balaprasad} } @article { ISI:000302143900017, title = {Magnetic and magnetoelastic properties of Zn-doped cobalt-ferrites-CoFe2-xZnxO4 (x=0, 0.1, 0.2, and 0.3)}, journal = {Journal of Magnetism and Magnetic Materials}, volume = {324}, number = {14}, year = {2012}, month = {JUL}, pages = {2286-2291}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Cobalt-ferrite (CoFe2O4) based materials are suitable candidates for magnetomechanical sensor applications owing to a strong sensitivity of their magnetostriction to an applied magnetic field. Zn-doped cobalt-ferrites, with nominal compositions CoFe2-xZnxO4 (x=0-0.3), were synthesized by auto-combustion technique using Co-, Fe-, and Zn-nitrate as precursors. X-ray spectra analysis and Transmission electron microscopy studies revealed that the as-prepared powders were comprised of nano-crystalline (similar to 25-30 nm) cubic-spinel phase with irregularly-shaped grains morphology along with minor impurity phases. Calcination (800 degrees C for 3 h) of the precursor followed by sintering (1300 degrees C for 12 h) resulted in a single phase cubic-spinel structure with average grain size similar to 2-4 mu m, as revealed from scanning electron micrographs. The magnitude of coercive field decreases from similar to 540 Oe for x=0 to 105 Oe for x=0.30. Saturation magnetization initially increases and peaks to similar to 87 emu/g for x=0.2 and then decreases. The peak value of magnetostriction monotonically decreases with increasing Zn content in the range 0.0-0.3; however the piezomagnetic coefficient (d lambda/dH) reaches a maximum value of 105 x 10(-9) Oe-1 for x=0.1. The observed variation in piezomagnetic coefficient in the Zn substituted cobalt ferrite is related to the reduced anisotropy of the system. The Zn-doped cobalt-ferrite (x=0.1) having high strain derivative could be a potential material for stress sensor application. (C) 2012 Elsevier B.V. All rights reserved.

}, keywords = {Cobalt-ferrite, Magnetic-properties, Magnetostriction}, issn = {0304-8853}, doi = {10.1016/j.jmmm.2012.02.116}, author = {Somaiah, Nalla and Jayaraman, Tanjore V. and Joy, Pattayil Alias and Das, Dibakar} } @article { ISI:000313404400021, title = {Magnetic properties of nanocrystalline CoFe2O4 synthesized by thermal plasma in large scale}, journal = {Materials Chemistry and Physics}, volume = {137}, number = {2}, year = {2012}, month = {DEC}, pages = {586-595}, publisher = {ELSEVIER SCIENCE SA}, address = {PO BOX 564, 1001 LAUSANNE, SWITZERLAND}, abstract = {

The paper reports the large scale synthesis of nanoparticles of CoFe2O4 using thermal plasma reactor by gas phase condensation method. The yield of formation was found to be around 15 g h(-1). The magnetic properties of CoFe2O4, synthesized at different reactor powers, were investigated in view of studying the effect of operating parameters of plasma reactor on the structural reorganization leading to the different cation distribution. The values of saturation magnetization, coercivity and remanent magnetization were found to be influenced by input power in thermal plasma. Although the increase in saturation magnetization was marginal (61 emu g(-1) to 70 emu g(-1)) with increasing plasma power; a significant increase in the coercivity (552 Oe to 849 Oe) and remanent magnetization (16 emu g(-1) to 26 emu g(-1)) were also noticed. The Mossbauer spectra showed mixed spinel structure and canted spin order for the as synthesized nanoparticles. The detailed analysis of cation distribution using the Mossbauer spectroscopy and X-ray photoelectron spectroscopy leads to the conclusion that the sample synthesized at an optimized power shows the different site selective states. (C) 2012 Elsevier B.V. All rights reserved.

}, keywords = {Magnetic materials, magnetic properties, Mossbauer spectroscopy, Nanostructures}, issn = {0254-0584}, doi = {10.1016/j.matchemphys.2012.10.007}, author = {Nawale, A. B. and Kanhe, Nilesh S. and Patil, K. R. and Reddy, V. R. and Gupta, A. and Kale, B. B. and Bhoraskar, S. V. and Mathe, Vikas L. and Das, A. K.} } @article { ISI:000302150700005, title = {Mapping of tms8 gene for temperature-sensitive genic male sterility (TGMS) in rice (Oryza sativa L.)}, journal = {Plant Breeding}, volume = {131}, number = {1}, year = {2012}, month = {FEB}, pages = {42-47}, publisher = {WILEY-BLACKWELL}, address = {COMMERCE PLACE, 350 MAIN ST, MALDEN 02148, MA USA}, abstract = {

Genetic analysis of F-2 and backcross populations of an induced temperature-sensitive genic male sterility (TGMS) mutant source F 61 with normal pollen parents revealed that TGMS trait was controlled by a single recessive gene. Molecular tagging of TGMS trait was attempted using polymorphic randomly amplified polymorphic DNA (RAPD) and simple sequence repeats (SSR) markers through bulked segregant analysis. The RAPD primers UBC 345830, UBC 313927, microsatellites RM224 and RM21 produced putative markers, which differentiate parents and bulks from sterile parent and sterile bulks. The RAPD analysis of individual F-2 plants with the primer UBC345(830) showed perfect marker-phenotype cosegregation. The 830-bp RAPD fragment, which segregated with TGMS locus at a distance of 1.33 cM, was eluted and cloned, and sequence information was used for designing sequence-characterized amplified region (SCAR) primer, which cosegregated with TGMS locus at a distance of 0.8 cM. TGMS locus was mapped onto chromosome 11 using RM21 and RM224, flanking it at a distance of 4.3 and 3.0 cM, respectively. The DNA markers tightly linked to TGMS gene (tms8) in F 61 can be cost effectively used for marker-assisted selection of TGMS trait.

}, keywords = {Bulked segregant analysis, randomly amplified polymorphic DNA, rice, sequence-characterized amplified region, SSR, temperature-sensitive genic male sterility}, issn = {0179-9541}, doi = {10.1111/j.1439-0523.2011.01897.x}, author = {Hussain, Appibhai J. and Ali, Jauhar and Siddiq, Ebrahimali A. and Gupta, Vidya S. and Reddy, Umesh K. and Ranjekar, Prabhakar K.} } @article {42821, title = {Mathematical model identifies conditions for {\textquoteright}unexpected{\textquoteright} increase in target protein levels due to miRNA regulation}, journal = { Mol. BioSyst.}, volume = {8}, year = {2012}, month = {MAR}, pages = {760-765}, type = {Article}, author = {Gokhale, S. and Gadgil, Chetan J.} } @article { ISI:000301406900010, title = {MCM-41 supported phosphotungstic acid for the hydroxyalkylation of phenol to phenolphthalein}, journal = {Industrial \& Engineering Chemistry Research}, volume = {51}, number = {10}, year = {2012}, month = {MAR}, pages = {3916-3922}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

A novel application of phosphotungstic acid, H3PW12O40 (PWA) supported on MCM-41 molecular sieve as a solid acid catalyst has been demonstrated for the synthesis of phenolphthalein by hydroxyalkylation of phenol and phthalic anhydride. PWA/MCM-41 (20\%) showed the highest activity as compared to that of parent PWA and MCM-41 individually, due to the excellent dispersion of PWA on MCM-41 leading to the redistribution of Bronsted and Lewis acid sites on MCM-41. The effect of PWA loading on phthalic anhydride conversion and phenolphthalein selectivity was also studied. All these prepared catalysts were characterized by XRD, N-2 adsorption-desorption isotherm, pyridine-FTIR, and NH3-TPD. The effect of various reaction parameters, namely, mole ratios, catalyst concentration, temperature, reaction time, and percentage of PWA present in the catalysts on conversion and selectivity of products has been also investigated. The utility of 20\% PWA/MCM-41 catalyst was established by its efficient activity for hydroxyalkylation of phenol and p-cresol with formaldehyde to the corresponding dihydroxydiarylmethane products.

}, issn = {0888-5885}, doi = {10.1021/ie201989g}, author = {Jha, Ajay and Garade, Ajit C. and Mirajkar, Subhash P. and Rode, Chandrashekhar V.} } @article { ISI:000302902200006, title = {Mechanical properties of polypropylene blended with esterified and alkylated lignin}, journal = {Journal of Applied Polymer Science}, volume = {125}, number = {3}, year = {2012}, month = {AUG}, pages = {1701-1712}, publisher = {WILEY-BLACKWELL}, address = {COMMERCE PLACE, 350 MAIN ST, MALDEN 02148, MA USA}, abstract = {

Lignin does not show miscibility with commercial polyolefins. Therefore, industrial waste lignin was modified in two different ways and subsequently blended with commercial polypropylene (PP) up to 25 wt \%. A Brabender electronic plasticorder was used for melt mixing at 190 degrees C. The influence of different modifications on the mechanical properties and processing stability was studied for both polymer blends. The blends of PP and lignin modified (esterified) with maleic anhydride showed less deterioration in the mechanical properties compared to blends of PP and alkylated lignin with dichloroethane. Intermolecular interactions between the PP matrix and modified lignin were concluded on the basis of indicative values derived from various relevant theoretical models to the experimental data. (c) 2012 Wiley Periodicals, Inc. J Appl Polym Sci, 2012

}, keywords = {mechanical properties, miscibility, modification, polymer blends}, issn = {0021-8995}, doi = {10.1002/app.35633}, author = {Maldhure, Atul V. and Ekhe, J. D. and Deenadayalan, E.} } @article { ISI:000298854300041, title = {Metal and metal oxide nanoparticle synthesis from metal organic frameworks (MOFs): finding the border of metal and metal oxides}, journal = {Nanoscale}, volume = {4}, number = {2}, year = {2012}, month = {DEC}, pages = {591-599}, publisher = {ROYAL SOC CHEMISTRY}, type = {Article}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Herein, for the first time, we report a generalized strategy for the successful synthesis of highly crystalline metal and metal oxide nanoparticles embedded in a carbon matrix by the controlled thermolysis of metal organic frameworks (MOFs). The rationalized synthesis strategy of a broad range of metal and metal oxides nanoparticles, such as Cu/CuO, Co/Co3O4, ZnO, Mn2O3, MgO and CdS/CdO, by thermolysis of MOFs demonstrates for the first time that metal ions with a reduction potential of -0.27 volts or higher present in MOFs always form pure metal nanoparticles during thermolysis in N-2, whereas metal ions with a reduction potential lower than -0.27 volts form metal oxide nanoparticles during thermolysis in N-2. Another point of interest is the fact that we have found a unique relationship between the nanoparticle size and the distance between the secondary building units inside the MOF precursors. Interestingly, the crystallinity of the carbon matrix was also found to be greatly influenced by the environment (N-2 and air) during thermolysis. Moreover, these nanoparticles dispersed in a carbon matrix showed promising H-2 and CO2 adsorption properties depending on the environment used for the thermolysis of MOFs.

}, issn = {2040-3364}, doi = {10.1039/c1nr10944h}, author = {Das, Raja and Pachfule, Pradip and Banerjee, Rahul and Poddar, Pankaj} } @article { ISI:000311240100021, title = {Metal [Zn(II), Cd(II)], 1,10-phenanthroline containing coordination polymers constructed on the skeleton of polycarboxylates: synthesis, characterization, microstructural, and CO2 gas adsorption studies}, journal = {Crystal Growth \& Design}, volume = {12}, number = {11}, year = {2012}, month = {NOV}, pages = {5311-5319}, abstract = {

{Four new coordination polymers have been obtained by the reaction of metal [Zn(II), Cd(II)], 1,10-phenanthroline separately with two carboxylic acids, [biphenyl-4,4{\textquoteright}-dicarboxylic acid (4,4{\textquoteright}-H(2)BDA),and 4,4{\textquoteright}-azodibenzoic acid (4,4{\textquoteright}-H(2)ADA)]. The crystal structures of the resulting complexes of type {[Zn(4,4{\textquoteright}-BDA)(Phen)(2)center dot HCON(CH3)(2)}(n) (1), {[Cd(4,4{\textquoteright}-BDA)(Phen)](2)center dot H2O\

}, author = {Yadav, Pramod Kumar and Kumari, Niraj and Pachfule, Pradip and Banerjee, Rahul and Mishra, Lallan} } @article { ISI:000308361400011, title = {MgCl2 center dot 4((CH3)(2)CHCH2OH): a new molecular adduct for the preparation of TiClx/MgCl2 catalyst for olefin polymerization}, journal = {Dalton Transactions}, volume = {41}, number = {37}, year = {2012}, month = {JUL}, pages = {11311-11318}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

A new molecular adduct of MgCl2 with isobutanol, namely MgCl2 center dot 4((CH3)(2)CHCH2OH) (MgiBOH), has been prepared as a precursor to the supporting material for an olefin polymerization catalyst. The MgiBOH adduct and final titanated Ziegler-Natta catalysts have been thoroughly characterized by powder XRD, thermal analysis, Raman spectroscopy and solid-state NMR for structural and spectroscopy aspects. A peak observed at 712 cm(-1) in the Raman spectra of MgiBOH indicates the characteristic Mg-O-6 breathing mode and the formation of the adduct. The diffraction feature at 2 theta = 7.8 degrees (d = 11.223 angstrom) in the XRD confirms the adduct formation and the layered structure. The aim of the present article is to study how the insertion of a bulky isobutanol moiety affects the structural and electronic properties of the MgCl2 isobutanol molecular adduct. Indeed, the focus of the present study is to explore how the presence of isobutanol, in the initial molecular adduct, influences the final Z-N catalyst properties and its activity.

}, issn = {1477-9226}, doi = {10.1039/c2dt31211e}, author = {Thushara, K. S. and Gnanakumar, Edwin S. and Mathew, Renny and Ajithkumar, Thalasseril G. and Rajamohanan, P. R. and Bhaduri, Sumit and Gopinath, Chinnakonda S.} } @article { ISI:000311190800033, title = {MgCl2 center dot 6C(6)H(11)OH: a high mileage porous support for ziegler-natta catalyst}, journal = {Journal of Physical Chemistry C}, volume = {116}, number = {45}, year = {2012}, month = {NOV}, pages = {24115-24122}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

A new and single phase molecular adduct of MgCl2 with six cyclohexanol molecules MgCl2 center dot 6C(6)H(11)OH (MgCyOH) has been synthesized. Structural insight to this adduct was obtained by a variety of physicochemical methods. C-13 CPMAS spectrum and single pulse MAS spectra with high power proton decoupling recorded at different relaxation time showed the presence of two different sets of magnetically unequal cylcohexanol molecules present around Mg2+. A Raman feature of MgCyOH at 712 cm(-1) confirms that cylcohexanol molecules are present around Mg2+ in an octahedral environment. MgCyOH has been used as support material to prepare Ziegler-Natta (Z-N) active catalyst. Textural property of above Z-N catalyst exhibits high surface area (236 m(2)/g) with high porosity. Above active catalyst has been screened for ethylene polymerization. Depending on the cocatalyst employed (Me3Al, Et3Al, and iso-Bu3Al) and ethylene pressure, polyethylene yield varies an order of magnitude, from 378 to 3570 g/g catalyst, indicating a possible creation of different active sites and different interaction between cocatalyst and catalyst.

}, issn = {1932-7447}, doi = {10.1021/jp3074078}, author = {Gnanakumar, Edwin S. and Thushara, K. S. and Gowda, Ravikumar R. and Raman, Sumesh K. and Ajithkumar, Thalasseril G. and Rajamohanan, P. R. and Chakraborty, Debashis and Gopinath, Chinnakonda S.} } @article { ISI:000310594400007, title = {Micropropagation of semecarpus anacardium L.: a medicinally important tree species}, journal = {Plant Biosystems}, volume = {146}, number = {1}, year = {2012}, month = {OCT}, pages = {61-68}, publisher = {TAYLOR \& FRANCIS LTD}, type = {Article}, address = {4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND}, abstract = {

Semecarpus anacardium L., a deciduous forest tree, is a source of medicinal compounds. Poor seed-viability restricts the conventional propagation. Micropropagation protocol is standardized for this species. Shoot culture-derived nodal explants were cultured in woody plant media supplemented with thidiazuron (TDZ). Shoot differentiation from meristem was limited. Meristems swelled to form meristematic mass in higher concentrations of TDZ. Swelling of meristem was attributed to the proliferation of meristematic cells. Development of shoots from meristematic mass on withdrawal of TDZ in culture medium indicated the inhibitory influence of TDZ on differentiation of buds to form shoots. Harvesting the primary shoot, leads to appearance of additional shoot buds which elongated on repeated transfer of explants in a medium devoid of growth regulator every four weeks. Optimum (17) number of shoots obtained from each meristem in explants pre-cultured in TDZ 2.27 mu M and re-cultured in growth regulator free medium for seven cycles (28 weeks). This confirms the stimulatory influence of TDZ on proliferation of meristem and inhibitory influence on shoot differentiation. All shoots, rooted in the medium with Indole butyric acid 2.46 mu M. Plantlets survived on transfer to sand: soil (1: 1) mixture and acclimatized. This is the first report on micropropagation of S. anacardium from seedling derived nodal buds using TDZ.

}, keywords = {Meristematic, micropropagation, Semecarpus anacardium L., thidiazuron}, issn = {1126-3504}, doi = {10.1080/11263504.2012.727877}, author = {Panda, Bhuban Mohan and Hazra, Sulekha} } @article { ISI:000311204900021, title = {Microsatellite mapping identifies TTKST-effective stem rust resistance gene in wheat cultivars VL404 and Janz}, journal = {Molecular Breeding}, volume = {30}, number = {4}, year = {2012}, month = {DEC}, pages = {1757-1765}, publisher = {SPRINGER}, address = {VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS}, abstract = {

Wheat cultivar VL404 carries seedling resistance to Puccinia graminis f. sp. tritici pathotype TTKST. Monogenic segregation for seedling resistance was observed in a VL404/WL711 recombinant inbred line population and the resistance locus was temporarily designated SrVL. Bulked segregant analysis using Diversity Arrays Technology markers located SrVL on chromosome 2BL. Detailed simple sequence repeat mapping placed SrVL between gwm120 and wmc175, both at genetic distances of 3.3 cM. Based on adult plant responses of Janz and VL404 in India and Kenya, we expected these cultivars to carry the same gene against TTKST. A subset of Diamondbird/Janz doubled haploid (DH) population showed monogenic segregation, when tested against TTKST and the locus was temporarily named SrJNZ. SrVL-linked markers gwm120 and wmc175 flanked SrJNZ at a similar genetic distance, thereby confirming our hypothesis. Chromosome 2BL carries Sr9, Sr16 and Sr28. Sr9 is a multi-allelic locus and all known alleles of Sr9 and Sr16 are ineffective against TTKSK and its derivatives. A recombination value of 16.7 cM between Sr9g-linked stripe rust resistance gene Yr7 and SrJNZ in Diamondbird/Janz DH population suggested that SrJNZ is not an allele at the Sr9 locus. Based on comparison of published genetic distances between Lr13, Sr9, Sr28 and Sr16 with that observed in this study, we concluded SrVL and SrJNZ to be Sr28. This gene was contributed by a common parent Gabo, which also exhibited resistance against TTKST. Sr28-linked markers gwm120 and wmc175 confirmed the presence of this gene in a high proportion of Australian cultivars that showed stem rust resistance in Kenya. These markers can be used for marker-assisted pyramiding of Sr28 with other stem rust resistance genes.

}, keywords = {Disease resistance, Markers, Stem rust, Ug99, Wheat}, issn = {1380-3743}, doi = {10.1007/s11032-012-9759-y}, author = {Bansal, Urmil K. and Rebecca S. Zwart and Bhavani, Sridhar and Wanyera, Ruth and Gupta, Vidya and Bariana, Harbans S.} } @article { ISI:000306547300013, title = {Microstructural elucidation of self-emulsifying system: effect of chemical structure}, journal = {Pharmaceutical Research}, volume = {29}, number = {8}, year = {2012}, month = {AUG}, pages = {2180-2188}, publisher = {SPRINGER/PLENUM PUBLISHERS}, address = {233 SPRING ST, NEW YORK, NY 10013 USA}, abstract = {

Self-emulsifying systems (SES) emulsify spontaneously to produce fine oil-in-water emulsion when introduced into aqueous phase. The self-emulsification process plays an important role during formation of emulsion. The objective of current work was to understand and explore the inner structuration of SES through controlled hydration and further to study the influence of additive on the same which ultimately governs performance of final formulation in terms of droplet size. Droplet size of final formulations containing structural analogues of ibuprofen was determined. Microstructural properties of intermediate hydrated regimes of SES were investigated using techniques such as small angle X-ray scattering, differential scanning calorimetry and rheology. The current work established inverse relationship between droplet size of the formulations containing structural analogues of ibuprofen and their Log P values. Microstructural analysis of intermediate hydrated regimes of the prepared samples showed formation of local lamellar structure. Structural analogues of ibuprofen significantly altered microstructure of lamellae which was well correlated with the droplet size of final formulations. In vitro drug release study showed increase in dissolution rate of lipophillic drugs when formulated as SES. The current work emphasizes the fact that tailor-made formulations can be prepared by controlling the properties of intermediate regimes.

}, keywords = {emulsion, flurbiprofen, ibuprofen, ketoprofen, lamellar structure, self-emulsifying system, structural analogues}, issn = {0724-8741}, doi = {10.1007/s11095-012-0746-0}, author = {Patil, Sharvil S. and Venugopal, Edakkal and Bhat, Suresh K. and Mahadik, Kakasaheb R. and Paradkar, Anant R.} } @article { ISI:000308260200006, title = {Microstructural reorganization and cargo release in pyrene urethane methacrylate random copolymer hollow capsules}, journal = {Langmuir}, volume = {28}, number = {35}, year = {2012}, month = {SEP}, pages = {12731-12743}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

We report the synthesis of polymer microcapsules by direct one-pot free radical random copolymerization approach. Urethane methacrylate comb monomers having pendant pyrene (Py) and 3-pentadecyl phenol (PDP) units were copolymerized in a random manner using benzoyl peroxide (BPO) as free radical initiator in dimethylformamide (DMF) as solvent. These copolymers and corresponding homopolymers spontaneously self-organized into microspheres upon drop casting from solvents like DMF and tetrahydrofuran (THF). Stable microspheres were obtained in water by dialyzing THF solution of the polymers against water in dialysis bags with molecular weight cutoff of similar to 2000. The hollow nature of the spheres was confirmed by rhodamine B (RhB) encapsulation followed by Forster resonance energy transfer (FRET) based fluorescence emission from RhB upon exciting pyrene. The microenvironment inside the capsule was probed by following the I-1/I-3 ratio of pyrene emission as well as RhB release as a function of temperature. The RhB encapsulated in the pyrene homopolymer PIHP-100Py capsules experienced strong donor-acceptor interaction and did not undergo complete release even at high temperature (85 degrees C). The encapsulated RhB from the copolymers with low pyrene incorporation was released almost fully upon heating beyond 50 degrees C. Pyrene moieties in the PIHP-100Py were shielded from surrounding water and experienced a hydrophobic environment, whereas in the low pyrene incorporated copolymer the PDP units were better shielded from the hydrophilic environment. This work represents a simple approach to produce polymer hollow capsules, and the varying pyrene incorporation was used to trace the microenvironment inside the capsules.

}, issn = {0743-7463}, doi = {10.1021/la302283q}, author = {Kaushlendra, K. and Asha, S. K.} } @article { ISI:000308731400012, title = {Mn(III) based binapthyl schiff base complex hetrogenized over organo-modified SBA-15: synthesis, characterization and catalytic application}, journal = {Applied Catalysis A-General}, volume = {439}, year = {2012}, month = {OCT}, pages = {101-110}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

A heterogenized organocatalyst was synthesized by the covalent anchoring; of the complex chloro (S,S)(-)[N-3-tert-butyl-5-chloromethyl salicylidene]-N{\textquoteright}-[3{\textquoteright},5{\textquoteright}-di-tert-butyl salicylidene] 1,1{\textquoteright}-binapthyl-2,2{\textquoteright}-diamine manganese(III) over modified mesoporous surface of SBA-15 through the reactive 3-aminopropyl trimethoxysilane (3-APTMS) group. The surface properties of the functionalized catalyst were analyzed by a series of characterization techniques such as elemental analysis, XRD, N-2 sorption measurement isotherm, FT-IR, TGA-DTA, XPS, and solid state C-13 NMR. The XRD and N-2 sorption measurement, UV reflectance and CP MAS NMR spectroscopy (C-13 and Si-29) of the catalyst confirmed the structural integrity of the mesoporous hosts and the spectroscopic characterization technique proved the successful anchoring of the metal complex over the modified mesoporous support. The screening of the catalyst Mn(III)-L-SBA-15 and neat Mn(III)-L complexes was done in the oxidation reaction of thioanisole (methyl phenyl sulfide) by using TBHP as an oxidant. Mn(III)-L-SBA-15 catalyst shows higher activities and turnover number (TON) and exhibit enhanced enantiomeric excess comparable to homogeneous catalyst [Mn(III)-L]. [Mn(III)-L-SBA-15] catalyst was found more active than homogeneous catalyst [Mn(III)-L]; Moreover bulkier alkene like 1,2-dihydronapthalene was also efficiently epoxidised with the synthesized supported catalyst. (C) 2012 Elsevier B.V. All rights reserved.

}, keywords = {Binaphthyl ligand, Chiral Schiff-base, Immobilization, Post grafting synthesis}, issn = {0926-860X}, doi = {10.1016/j.apcata.2012.06.048}, author = {Sharma, Priti and Lazar, Anish and Singh, A. P.} } @article { ISI:000311184500020, title = {Modeling of liquid propellant combustion chamber}, journal = {Chemical Engineering Journal}, volume = {207}, number = {SI}, year = {2012}, note = {22nd International Symposium on Chemical Reaction Engineering (ISCRE), Maastricht, NETHERLANDS, SEP 02-05, 2012}, month = {OCT}, pages = {151-166}, publisher = {ELSEVIER SCIENCE SA}, address = {PO BOX 564, 1001 LAUSANNE, SWITZERLAND}, abstract = {

Liquid propellants are fuels which do not require external supply of oxygen for combustion. These fuels are widely used for propulsion applications in oxygen rare environments (underwater, space). We had previously presented a model for solid propellant decomposition in a combustion chamber. In this study we extend the model for the case of combined solid and liquid propellant combustion. Sub-models relating to solid propellant combustion and outlet flow-rate in the present study are borrowed from the previous study. The combustion chamber is assumed to be a {\textquoteleft}well-mixed reactor{\textquoteright}. A model is developed to characterize the liquid propellant spray assuming the spray is a collection of individually burning droplets. A single droplet decomposition model was developed and used along-with the spray model to solve for the liquid propellant burning rate. Appropriate numerical methods and computer programs were developed to solve the model equations. The model predictions were compared with the experimental data obtained in earlier studies. Appropriate methodology for calibrating the model parameters was developed and its usefulness was demonstrated by comparing the simulated pressure profiles with the experimental pressure profiles. The presented model and results will be useful for selecting appropriate liquid propellants for propulsion systems and for the development of a system level model of propulsion systems. (C) 2012 Elsevier B.V. All rights reserved.

}, keywords = {Liquid propellant, Single droplet decomposition, Spray combustion}, issn = {1385-8947}, doi = {10.1016/j.cej.2012.06.033}, author = {Pandit, Ajinkya V. and Kumar, Ashok and Rao, G. Srinivasa and Kedarnath, C. and Srihari, R. and Ranade, Vivek V.} } @article { ISI:000308099900044, title = {MOF derived porous carbon-Fe3O4 nanocomposite as a high performance, recyclable environmental superadsorbent}, journal = {Journal of Materials Chemistry}, volume = {22}, number = {37}, year = {2012}, month = {JUN}, pages = {19694-19699}, publisher = {ROYAL SOC CHEMISTRY}, type = {Article}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

A high surface area carbon composite with Fe3O4 nanoparticles is synthesized by pyrolysis of an iron containing Metal Organic Framework (MOF). The composite can be prepared by annealing the MOF at different temperatures (500 degrees C and 600 degrees C), each case exhibiting unique properties in terms of the hydrophobic behaviour and surface area, resulting in specific applicability domains. We highlight the exceptional behaviour of this material as a magnetically separable and recyclable superadsorbent for removal and recovery of environmental pollutants (oil/hydrocarbon and dye/phenol).

}, issn = {0959-9428}, doi = {10.1039/c2jm33798c}, author = {Banerjee, Abhik and Gokhale, Rohan and Bhatnagar, Sumit and Jog, Jyoti Prakash and Bhardwaj, Monika and Lefez, Benoit and Hannoyer, Beatrice and Ogale, Satishchandra B.} } @article { ISI:000307920400025, title = {MOF with hydroxynaphthoquinone as organic linker: molecular structure of [Zn(Chlorolawsone)(2)(H2O)(2)] and thermogravimetric studies}, journal = {Journal of Molecular Structure}, volume = {1022}, year = {2012}, month = {AUG}, pages = {189-196}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Zinc complexes as MOF with hydroxynaphthoquinone as organic linkers are synthesized and characterized. The complexes Zn-1; [Zn(lawsone)(2)(H2O)(2)]center dot 3H(2)O and Zn-2; [Zn(chlorolawsone)(2)(H2O)(2)]center dot H2O, where lawsone is 2-hydroxy-1,4-naphthoquinone and chlorolawsone is 3-chloro-2-hydroxy-1,4-naphthoquinone, serve as hosts for adsorbed water molecules. nu(c=O) shows shift towards lower frequencies similar to 25 cm(-1) in Zn-1 and similar to 35 cm(-1) in Zn-2 in FTIR spectra. (HNMR)-H-1 shows upfield shift in Zn-1 and downfield shift in Zn-2 to the benzenoid ring protons. Bathochromic shift has been observed to the charge transfer band in UV-visible spectra of both complexes. The mass loss of adsorbed water molecules have been observed \<100 degrees C in thermogravimetric (TG) studies. Three adsorbed water molecules are present in Zn-1, while one in Zn-2. X-ray diffraction studies of Zn-2 show, distorted octahedral geometry around Zn(II). The two chlorolawsone ligands are in plane with the metal, while water molecules are trans to this plane. Formation of MOF has been observed in the synthesis of Zn-2 with chlorolawsone as organic linkers. The structure is stabilized by O-H center dot center dot center dot O, C-H center dot center dot center dot O hydrogen bonding H-bonding along with Cl center dot center dot center dot pi interactions to form a beautiful MOF architecture. Zn(II) atoms along with organic ligand form a tetramer via O-H center dot O interactions. The shortest Zn center dot center dot center dot Zn distance is 5.04 angstrom. (C) 2012 Elsevier B.V. All rights reserved.

}, keywords = {3-Chloro-2-hydroxy-1, 4-naphthoquinone, MOF, Naphthoquinone, O-H center dot center dot center dot O hydrogen bonding, Vapochromic behavior, Zinc complexes}, issn = {0022-2860}, doi = {10.1016/j.molstruc.2012.05.012}, author = {Salunke-Gawali, Sunita and Kathawate, Laxmi and Puranik, Vedavati G.} } @article { ISI:000305444200038, title = {Molecular dynamics simulation of phosphoric acid doped monomer of polybenzimidazole: a potential component polymer electrolyte membrane of fuel cell}, journal = {Journal of Physical Chemistry B}, volume = {116}, number = {24}, year = {2012}, month = {JUN}, pages = {7357-7366}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Phosphoric acid doped polybenzimidazole is promising electrolyte membranes for high temperature (100 degrees C and above) fuel cells. Proton conduction is governed by the amount of phosphoric acid content in the polymer membrane. In this present work, we perform molecular dynamics simulations on phosphoric acid doped 2-phenyl-1H,1{\textquoteright}H-5,5{\textquoteright}-bibenzo[d]imidazole (monomer unit of polybenzimidazole) to characterize the structural and dynamical properties at varying phosphoric acid content and temperature. From the structural analysis, we have predicted the arrangement of the phosphoric acids, formation of H-bonds in the system, and the contribution of different atoms toward H-bonding. We have also examined the stacking of 2-phenyl-1H,1{\textquoteright}H-5,5{\textquoteright}-bibenzo[d]imidazole molecules and how their arrangement changes with the increasing amount of PA in the system with the help of cluster analysis. From the molecular dynamics simulation conducted at different temperatures and phosphoric acid doping level, we have predicted the diffusion of phosphoric acid and monomer. As a dynamic quantity, we have also calculated ring flipping of the imidazole ring of the monomer.

}, issn = {1520-6106}, doi = {10.1021/jp301117m}, author = {Pahari, Swagata and Choudhury, Chandan Kumar and Pandey, Prithvi Raj and More, Minal and Venkatnathan, Arun and Roy, Sudip} } @article { ISI:000300041700030, title = {Molecular oxygen-assisted oxidative dehydrogenation of ethylbenzene to styrene with nanocrystalline Ti1-xVxO2}, journal = {Green Chemistry}, volume = {14}, number = {2}, year = {2012}, month = {DEC}, pages = {461-471}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Oxidative dehydrogenation of ethylbenzene to styrene has been studied with vanadium-incorporated mesoporous nanocrystalline titania (Ti1-xVxO2) and molecular oxygen between 440 and 530 degrees C. Incorporation of V in TiO2 lattice framework has been achieved by simple solution combustion method. Incorporation of V in TiO2 lattice has been confirmed by X-ray diffraction, XPS and Raman spectra and other physicochemical analysis. High ethyl benzene conversion and stable styrene yield has been observed with 10\% V-containing rutile phase titania at 500 degrees C. However, stable but relatively lower styrene yield has been observed with 2 and 5\% V-containing catalysts between 440 and 500 degrees C. Highest selectivity is observed with lower vanadium content. Comparable activity has been observed under similar experimental conditions with four times higher air-flow than that of O-2. In order to understand the structure activity relationship, spent catalysts were analyzed by all physico-chemical methods. Although there is a phase change from anatase to rutile Ti1-xVxO2 within 1 h of reaction, higher activity is primarily attributed to the ionic V5+ in Ti1-xVxO2 lattice, which prevents agglomeration to V2O5. It is to be underscored the reactivity is retained at the cost of textural properties and phase change from anatase to rutile, which is essential for the reaction.

}, issn = {1463-9262}, doi = {10.1039/c1gc15907k}, author = {Sivaranjani, Kumarsrinivasan and Verma, Akrati and Gopinath, Chinnakonda S.} } @article { ISI:000302350300092, title = {Molecular simulations of the conformational properties of atactic poly(2-ethylbutyl methacrylate)}, journal = {Journal of Applied Polymer Science}, volume = {125}, number = {2}, year = {2012}, month = {JUL}, pages = {1586-1591}, publisher = {WILEY-BLACKWELL}, address = {111 RIVER ST, HOBOKEN 07030-5774, NJ USA}, abstract = {

RIS Metropolis Monte Carlo (RMMC) simulations were used to determine the unperturbed theta-state chain dimensions of atactic stereoconfigurations of poly (2-ethylbutyl methacrylate) [PEBMA]. Root mean-squared end-to-end distance (\< r(2)\>(o)/M)(1/2) and characteristic ratio (Cn) were calculated along with the backbone torsion angle distribution. The simulated properties are in very good agreement with experimental results. The values of the PEBMA chain dimensions are in-between those corresponding ones for poly(n-butyl methacrylate) and poly (n-hexyl methacrylate) thereby showing the effect of branching in the side-chain. (c) 2012 Wiley Periodicals, Inc. J Appl Polym Sci, 2012

}, keywords = {chain dimensions, conformations, Monte Carlo simulation, poly(2-ethylbutyl methacrylate), vinyl polymer}, issn = {0021-8995}, doi = {10.1002/app.35119}, author = {Karyappa, Rahul B. and Natarajan, Upendra} } @article { ISI:000302023500017, title = {Morphology controlled synthesis of LiV(2)0(5)/Ag nanocomposite nanotubes with enhanced electrochemical performance}, journal = {RSC Advances}, volume = {2}, number = {8}, year = {2012}, month = {MAR}, pages = {3231-3233}, publisher = {ROYAL SOC CHEMISTRY}, type = {Article}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Uniformly embedded silver (Ag) nanoparticles in orthorhombic nanotubes (NTs) of lithium vanadium oxide (LVO) synthesized via a facile template-free hydrothermal treatment at low temperature exhibited an excellent morphology with good crystallinity and may act as an exceptional contender for electronic applications.

}, issn = {2046-2069}, doi = {10.1039/c2ra01289h}, author = {Diggikar, Rahul S. and Dhavale, Vishal M. and Shinde, Dhanraj B. and Kanbargi, Nihal S. and Kulkarni, Milind V. and Kale, Bharat B.} } @article { ISI:000310068800011, title = {Multifaceted folding in a foldamer featuring highly cooperative folds}, journal = {Chemical Communications}, volume = {48}, number = {91}, year = {2012}, month = {SEP}, pages = {11205-11207}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Herein, we report on the folding pattern observed in a synthetic peptide featuring two highly mutually dependent, yet strikingly dissimilar, closed networks of hydrogen-bonded rings that work in a cumulative fashion to stabilize the entire folded architecture of the peptide. Structural studies unequivocally suggest that disruption of any one of these mutually-dependent hydrogen-bonded networks is deleterious to the stability of the fully folded conformation of the peptide.

}, issn = {1359-7345}, doi = {10.1039/c2cc35649j}, author = {Ramesh, Veera V. E. and Priya, Gowri and Kotmale, Amol S. and Gonnade, Rajesh G. and Rajamohanan, Pattuparambil R. and Sanjayan, Gangadhar J.} } @article { ISI:000321561204290, title = {Multi-Hit action of membrane active peptides: towards understanding bacterial cell killing}, journal = {Biophysical Journal}, volume = {102}, number = {3, 1}, year = {2012}, note = {56th Annual Meeting of the Biophysical-Society, San Diego, CA, FEB 25-29, 2012}, month = {JAN}, pages = {616A}, publisher = {Biophys Soc}, address = {600 TECHNOLOGY SQUARE, 5TH FLOOR, CAMBRIDGE, MA 02139 USA}, issn = {0006-3495}, author = {Moiset, Gemma and Cirac, Anna D. and Mika, Jacek T. and Kocer, Armagan and Stuart, Marc C. A. and Sengupta, Durba and Marrink, Siewert-Jan and Poolman, Bert} } @article {43381, title = {Multiple H2 occupancy of cages of clathrate hydrate under mild condition}, journal = {Journal of the American Chemical Society}, volume = {134}, year = {2012}, month = {MAY}, pages = {9160 - 9162}, abstract = {Experiments were carried out by reacting H(2) gas with N(2) hydrate at a temperature of 243 K and a pressure of 15 MPa. The characterizations of the reaction products indicated that multiple H(2) molecules can be loaded into both large and small cages of structure II clathrate hydrates. The realization of multiple H(2) occupancy of hydrate cages under moderate conditions not only brings new insights into hydrogen clathrates but also refreshes the perspective of clathrate hydrates as hydrogen storage media.}, doi = {10.1021/ja303222u}, author = {Lu, Hailong and Wang, Jianwei and Liu, Changling and Ratcliffe, Christopher I. and Becker, Udo and Kumar, Rajnish and Ripmeester, John A.} } @article { ISI:000303696200040, title = {Multiple topologies from glycopolypeptide-dendron conjugate self-assembly: nanorods, micelles, and organogels}, journal = {Journal of the American Chemical Society}, volume = {134}, number = {18}, year = {2012}, month = {APR}, pages = {7796-7802}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Glycopolypeptides (GPs) were synthesized by ring-opening polymerization of glycosylated N-carboxyanhydride monomer and attached to hydrophobic dendrons at one chain end by {\textquoteleft}{\textquoteleft}click{\textquoteright}{\textquoteright} reaction to obtain amphiphilic anisotropic macromolecules. We show that by varying polypeptide chain length and dendron generation, an organogel was obtained in dimethylsulfoxide, while nanorods and micellar aggregates were observed in aqueous solutions. Assemblies in water were characterized by electron microscopy and dye encapsulation. Secondary structure of the GP chain was shown to affect the morphology, whereas the chain length of the poly(ethylene glycol) linker between the GP and dendron did not alter rod-like assemblies. Bioactive surface chemistry of these assemblies displaying carbohydrate groups was demonstrated by interaction of mannose-functionalized nanorods with ConA.

}, issn = {0002-7863}, doi = {10.1021/ja300065f}, author = {Pati, Debasis and Kalva, Nagendra and Das, Soumen and Kumaraswamy, Guruswamy and Sen Gupta, Sayam and Ambade, Ashootosh V.} } @article { ISI:000298662500033, title = {MYB8 Controls inducible phenolamide levels by activating three novel hydroxycinnamoyl-coenzyme a:polyamine transferases in nicotiana attenuata}, journal = {Plant Physiology}, volume = {158}, number = {1}, year = {2012}, month = {JAN}, pages = {389-407}, publisher = {AMER SOC PLANT BIOLOGISTS}, address = {15501 MONONA DRIVE, ROCKVILLE, MD 20855 USA}, abstract = {

A large number of plants accumulate N-acylated polyamines (phenolamides [PAs]) in response to biotic and/or abiotic stress conditions. In the native tobacco (Nicotiana attenuata), the accumulation of two major PAs, caffeoylputrescine and dicaffeoylspermidine (DCS), after herbivore attack is known to be controlled by a key transcription factor, MYB8. Using a broadly targeted metabolomics approach, we show that a much larger spectrum of PAs composed of hydroxycinnamic acids and two polyamines, putrescine and spermidine, is regulated by this transcription factor. We cloned several novel MYB8-regulated genes, annotated as putative acyltransferases, and analyzed their function. One of the novel acyltransferases (AT1) is shown to encode a hydroxycinnamoyl-coenzyme A: putrescine acyltransferase responsible for caffeoylputrescine biosynthesis in tobacco. Another gene (acyltransferase DH29), specific for spermidine conjugation, mediates the initial acylation step in DCS formation. Although this enzyme was not able to perform the second acylation toward DCS biosynthesis, another acyltransferase gene, CV86, proposed to act on monoacylated spermidines, was isolated and partially characterized. The activation of MYB8 in response to herbivore attack and associated signals required the activity of LIPOXYGENASE3, a gene involved in jasmonic acid (JA) biosynthesis in N. attenuata. These new results allow us to reconstruct a complete branch in JA signaling that defends N. attenuata plants against herbivores: JA via MYB8{\textquoteright}s transcriptional control of AT1 and DH29 genes controls the entire branch of PA biosynthesis, which allows N. attenuata to mount a chemically diverse (and likely efficient) defense shield against herbivores.

}, issn = {0032-0889}, doi = {10.1104/pp.111.187229}, author = {Onkokesung, Nawaporn and Gaquerel, Emmanuel and Kotkar, Hemlata and Kaur, Harleen and Baldwin, Ian T. and Galis, Ivan} } @article { ISI:000322432600012, title = {Magnetically separable single-site Ti-Fe3O4@MCM-41 catalyst for selective epoxidation of olefins}, journal = {Industrial \& Engineering Chemistry Research}, volume = {52}, number = {29}, year = {2013}, month = {JUL}, pages = {9803-9811}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Magnetically separable Ti-Fe3O4@MCM-41 (Ti-MS) catalysts were prepared by postgrafting Ti with varying loading on mesoporous silica containing dispersed magnetite. The hexagonal structure of Ti-MS catalysts with a periodicity in the pores and a highly ordered hexagonal matrix was established by X-ray diffraction and transmission electron microscopy, while diffuse reflectance UV showed the isolated tetrahedral Ti species coordinated with O2-. From the Fourier transform infrared studies, the extent of Ti-O-Si linkage was found to increase with increase in Ti-loading from 1 to 5 wt \%beyond which (10\%), the intensity of Ti-O-Si band decreased due to the polymerization of the Ti on the silica surface. Silanol groups on the surface of silica interact with the precursor Ti((OPr)-Pr-i)(4) to give site isolated tetrahedral Ti-species responsible for complete selectivity to the epoxide in the epoxidation of cyclooctene. The magnetic property facilitated easy recovery of the catalyst for its successful eight recycles showing its stability under reaction conditions.

}, issn = {0888-5885}, doi = {10.1021/ie4013248}, author = {Jha, Ajay and Patil, Chetana R. and Garade, Ajit C. and Rode, Chandrashekhar V.} } @article { ISI:000320005100018, title = {Mapping ion-induced mesophasic transformation in lyotropic in situ gelling system and its correlation with pharmaceutical performance}, journal = {Pharmaceutical Research}, volume = {30}, number = {7}, year = {2013}, month = {JUL}, pages = {1906-1914}, publisher = {SPRINGER/PLENUM PUBLISHERS}, address = {233 SPRING ST, NEW YORK, NY 10013 USA}, abstract = {

To investigate influence of ion induced mesophasic transformation on pharmaceutical performance of in situ gelling system consisting of glyceryl monooleate. The prepared system showed mesophasic transformation during its conversion from sol to gel upon controlled hydration. The process of mesophasic transformation was studied by SAXS, DSC, rheology and plane polarized light microscopy. Further the influence of additives i.e. naproxen salts (sodium and potassium) and naproxen (base) on the process of mesophasic transformation was also elucidated. It was observed that addition of salt form of naproxen transformed W/O emulsions into cubic mesophase whereas addition of base form of naproxen formed reverse hexagonal (H-II) phase upon controlled hydration. The cubic mesophase formed by naproxen salts retarded the drug release for initial 3 h whereas H-II phase showed sustained drug release characteristics for naproxen base following Higuchi drug release kinetics. The current work suggests that formulations with tailor made pharmaceutical performance can be developed by selecting proper additives in the system so as to obtain the desired mesophase {\textquoteleft}on demand{\textquoteright} thereby controlling drug release characteristics.

}, keywords = {cubic phase, hexagonal phase, liquid crystal, mesophasic transformation, sustained drug release}, issn = {0724-8741}, doi = {10.1007/s11095-013-1033-4}, author = {Patil, Sharvil S. and Venugopal, Edakkal and Bhat, Suresh K. and Mahadik, Kakasaheb R. and Paradkar, Anant R.} } @article { ISI:000317080100001, title = {Marine actinobacteria showing phosphate-solubilizing efficiency in Chorao Island, Goa, India}, journal = {Current Microbiology}, volume = {66}, number = {5}, year = {2013}, month = {MAY}, pages = {421-427}, publisher = {SPRINGER}, type = {Article}, address = {233 SPRING ST, NEW YORK, NY 10013 USA}, abstract = {

The occurrence and distribution of an actinobacteria group of bacteria capable of dissolving insoluble phosphates were investigated in this study in marine environments, especially in sediments of Chorao Island, Goa Province, India. A total of 200 bacterial isolates of actinobacteria was isolated. All isolates were screened for phosphate-solubilizing activity on Pikovskaya{\textquoteright}s agar. Thirteen different isolates exhibiting maximum formation of halos (zone of solubilization) around the bacterial colonies were selected for quantitative estimations of P-solubilization. Quantitative estimations for P-solubilization were analyzed for up to 10 days at intervals of 24 h. Maximum solubilization from 89.3 +/- A 3.1 to 164.1 +/- A 4.1 mu g ml(-1) was observed after 6 days of incubation in six of all isolates, while the isolate NII-1020 showed maximum P-solubilization. The increase in solubilization coincided with the drop in pH. Many of these species showed wide range of tolerance to temperature, pH, and salt concentrations. Further, 16S rRNA gene sequence analyses were carried to identify the bacterial groups which are actively solubilized phosphate in vitro. Gene sequencing results reveal that all isolates were clustered into six different actinobacterial genera: Streptomyces, Microbacterium, Angustibacter, Kocuria, Isoptericola, and Agromyces. The presence of phosphate-solubilizing microorganisms and their ability to solubilize phosphate were indicative of the important role played by bacteria in the biogeochemical cycle of phosphorus and the plant growth in coastal ecosystems.

}, issn = {0343-8651}, doi = {10.1007/s00284-012-0288-z}, author = {Dastager, Syed Gulam and Damare, Samir} } @article { ISI:000326207600024, title = {Mechanism of action of novel synthetic dodecapeptides against Candida albicans}, journal = {Biochimica Et Biophysica Acta-General Subjects}, volume = {1830}, number = {11}, year = {2013}, month = {NOV}, pages = {5193-5203}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Background: Three de novo designed low molecular weight cationic peptides (IJ2, IJ3 and IJ4) containing an unnatural amino acid alpha,beta-didehydrophenylalanine (APhe) exhibited potent antifungal activity against fluconazole (FLC) sensitive and resistant clinical isolates of Candida albicans as well as non-albi cans and other yeast and filamentous pathogenic fungi. In the present study, their synthesis, susceptibility of different fungi and the mechanism of anti-candidal action have been elucidated. Methods: The antimicrobial peptides (AMPs) were synthesized by solid-phase method and checked for antifungal activity against different yeasts and fungi by broth microdilution method. Anti-candidal mode of action of the peptides was investigated through detecting membrane permeabilization by confocal microscopy, Reactive Oxygen Species (ROS) generation by fluorometry, apoptosis and necrosis by flow cytometry and cell wall damage using Scanning and Transmission Electron Microscopy. Results and conclusions: The MIC of the peptides against C. albicans and other yeast and filamentous fungal pathogens ranged between 3.91 and 250 mu M. All three peptides exhibited effect on multiple targets in C. albi cans including disruption of cell wall structures, compromised cell membrane permeability leading to their enhanced entry into the cells, accumulation of ROS and induction of apoptosis. The peptides also showed synergistic effect when used in combination with fluconazole (FLC) and caspofungin (CAS) against C. albi cans. General significance: The study suggests that the AMPs alone or in combination with conventional antifungals hold promise for the control of fungal pathogens, and need to be further explored for treatment of fungal infections. (C) 2013 Elsevier By. All rights reserved.

}, keywords = {Antifungal peptide, Antimicrobial peptide (AMP), Apoptosis, Candida albicans, Reactive Oxygen Species (ROS)}, issn = {0304-4165}, doi = {10.1016/j.bbagen.2013.07.016}, author = {Maurya, Indresh Kumar and Thota, Chaitanya Kumar and Sharma, Jyotsna and Tupe, Santosh Genba and Chaudhary, Preeti and Singh, Manoj Kumar and Thakur, Indu Shekhar and Deshpande, Mukund V. and Prasad, Rajendra and Chauhan, Virander Singh} } @article { ISI:000317255200008, title = {Mechanistic approach for expeditious and solvent-free synthesis of alpha-hydroxy phosphonates using potassium phosphate as catalyst}, journal = {Comptes Rendus Chimie}, volume = {16}, number = {2}, year = {2013}, month = {FEB}, pages = {148-152}, publisher = {ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER}, address = {23 RUE LINOIS, 75724 PARIS, FRANCE}, abstract = {

An extremely simple, high yielding, highly rapid and solvent-free protocol has been described for hydrophosphylation of aldehydes using potassium phosphate as catalyst. Easy commercial availability of the reusable catalyst, operational simplicity at ambient temperature and avoidance of conventional work-up as well as purification procedure makes this solvent-free protocol a near-ideal synthesis. (C) 2012 Academie des sciences. Published by Elsevier Masson SAS. All rights reserved.

}, keywords = {alpha-hydroxy phosphonates, Hydrophosphylation, Potassium phosphate, Solvent-free}, issn = {1631-0748}, doi = {10.1016/j.crci.2012.10.009}, author = {Kulkarni, Makarand A. and Lad, Uday P. and Desai, Uday V. and Mitragotri, Satish D. and Wadgaonkar, Prakash P.} } @article { ISI:000316018200011, title = {Mechanistic insights into the inhibition of endo-beta 1,4 xyloglucan hydrolase by a classical aspartic protease inhibitor}, journal = {Journal of Fluorescence}, volume = {23}, number = {2}, year = {2013}, month = {MAR}, pages = {311-321}, publisher = {SPRINGER/PLENUM PUBLISHERS}, address = {233 SPRING ST, NEW YORK, NY 10013 USA}, abstract = {

This is the first report of inactivation of xyloglucanase from Thermomonospora sp by pepstatin A, a specific inhibitor towards aspartic proteases. The steady state kinetics revealed a reversible, competitive, two-step inhibition mechanism with IC (50) and K (i) values of 3.5 +/- 0.5 mu M and 1.25 +/- 0.5 mu M respectively. The rate constants determined for the isomerization of EI to EI* and the dissociation of EI* were 14.5 +/- 1.5 x 10(-5) s(-1) and 2.85 +/- 1.2 x 10(-8) s(-1) respectively, whereas the overall inhibition constant K (i) (*) was 27 +/- 1 nM. The conformational changes induced upon inhibitor binding to xyloglucanase were monitored by fluorescence analysis and the rate constants derived were in agreement with the kinetic data. The abolished isoindole fluorescence of o-phthalaldehyde (OPTA)-labeled xyloglucanase and far UV analysis suggested that pepstatin binds to the active site of the enzyme. Our results revealed that the inactivation of xyloglucanase is due to the interference in the electronic microenvironment and disruption of the hydrogen-bonding network between the essential histidine and other residues involved in catalysis.

}, keywords = {4 xyloglucan hydrolase, Endo-beta 1, Enzyme kinetics, Inactivation mechanism, Pepstatin, Slow-tight binding}, issn = {1053-0509}, doi = {10.1007/s10895-012-1149-7}, author = {Menon, Vishnu and Rao, Mala} } @article { ISI:000317548400026, title = {Mechanochemical synthesis of chemically stable isoreticular covalent organic frameworks}, journal = {Journal of the American Chemical Society}, volume = {135}, number = {14}, year = {2013}, month = {APR}, pages = {5328-5331}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Three thermally and chemically stable isoreticular covalent organic frameworks (COFs) were synthesized via room-temperature solvent-free mechanochemical grinding. These COFs were successfully compared with their solvothermally synthesized counterparts in all aspects. These solvent-free mechanochemically synthesized COFs have moderate crystallinity with remarkable stability in boiling water, acid (9 N HCl), and base [TpBD (MC) in 3 N NaOH and TpPa-2 (MC) in 9 N NaOH]. Exfoliation of COF layers was simultaneously observed with COF formation during mechanochemical synthesis. The structures thus obtained seemed to have a graphene-like layered morphology (exfoliated layers), unlike the parent COFs synthesized solvothermally.

}, issn = {0002-7863}, doi = {10.1021/ja4017842}, author = {Biswal, Bishnu P. and Chandra, Suman and Kandambeth, Sharath and Lukose, Binit and Heine, Thomas and Banerjeet, Rahul} } @article { ISI:000324153700020, title = {Medium pressure hydrate based gas separation (HBGS) process for pre-combustion capture of carbon dioxide employing a novel fixed bed reactor}, journal = {International Journal of Greenhouse Gas Control}, volume = {17}, year = {2013}, month = {SEP}, pages = {206-214}, publisher = {ELSEVIER SCI LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND}, abstract = {

This work presents an effective medium pressure hydrate based gas separation (HBGS) process for pre-combustion carbon dioxide capture in a novel fixed bed column. 2.5 mol\% propane was added to the fuel gas mixture as an additive to decrease the operating pressure of the HBGS process. Hydrate formation kinetics was investigated at three different pressures (4.5, 5.5 and 6.0 MPa respectively) and at 274.15 K. The performance of silica sand and silica gel as a medium was evaluated. In silica sand bed, multiple nucleation events were observed. In silica gel bed, the gas uptake and water conversion to hydrates was significantly low at any given driving force than that obtained in silica sand bed. Experiments at different water saturation levels (50, 75 and 100\%) in silica sand bed were investigated at 6.0 MPa and 274.15 K. It was found that at 50\% water saturation, gas consumed for hydrate formation and water conversion to hydrates was almost three times that at 100\% saturation. Water to hydrate conversions of up to 64.3\% was achieved after 4 h of hydrate formation for the 50\% water saturated silica sand bed. Our study presents an opportunity to scale up the HBGS process for CO2 capture with enhanced kinetics by employing a fixed bed reactor configuration. Decomposition experiments at a driving force of Delta T of 10 K and 23K were carried out to recover the gas consumed for hydrate formation and it was found that Delta T of 23 K was sufficient to recover the hydrated gas. (C) 2013 Elsevier Ltd. All rights reserved.

}, keywords = {Carbon dioxide capture, Gas hydrates, Global warming, Pre-combustion, Separation}, issn = {1750-5836}, doi = {10.1016/j.ijggc.2013.05.010}, author = {Babu, Ponnivalavan and Kumar, Rajnish and Linga, Praveen} } @article { ISI:000317945100020, title = {Metal cation-exchanged montmorillonite clay as catalysts for hydroxyalkylation reaction}, journal = {Applied Clay Science}, volume = {74}, number = {SI}, year = {2013}, month = {APR}, pages = {141-146}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Several solid acid catalysts were prepared by exchanging metal cations such as Zn2+, Fe3+ and Al3+ with montmorillonite clay. Among these, Al-montmorillonite showed the highest acidity determined by the pyridine-IR as well as NH3-TPD methods. A systematic comparison of the performance of these catalysts along with parent montmorillonite was carried out for the hydroxyalkylation of p-cresol with formaldehyde to give 2, 2{\textquoteright}-methylenebis (4-methyl phenol) (DAM). It was found that the activity of these catalysts was in accordance with the increase in acidity of parent montmorillonite after the exchange of cations in the order of Zn2+, Fe3+ and Al3+. The selectivity pattern was also influenced by the exchanged cations. Since Al-montmorillonite showed the highest conversion of 51\% with 98\% selectivity to DAM, the effects of various reaction parameters, namely, mole ratio, catalyst concentration, temperature, reaction time on conversion and selectivity pattern were also studied using the same catalyst This catalyst also showed an excellent stability as evidenced by its eight times reuse. (C) 2012 Published by Elsevier B.V.

}, keywords = {Cations-exchanged clay, Montmorillonite, NH3-TPD, Pyridine-IR}, issn = {0169-1317}, doi = {10.1016/j.clay.2012.10.005}, author = {Jha, Ajay and Garade, Ajit C. and Shirai, M. and Rode, C. V.} } @article { ISI:000318589100018, title = {Metal or nonmetal cooperation with a phenyl group: route to catalysis? a computational investigation}, journal = {ACS Catalysis}, volume = {3}, number = {5}, year = {2013}, month = {MAY}, pages = {920-927}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Full quantum mechanical calculations demonstrate that cooperativity in the form of the activation of the M-C bond (M: transition metal or boron, C: the ipso carbon of the coordinated phenyl group) can lead to effective catalysis pathways. Calculations show that the presence of an aromatic bidentate ligand attached to a transition metal, or even a main group element, such as boron, can lead to effective catalysts for,a, range of important reactions, such as the dehydrogenation of ammonia borane and formic acid and the activation of the N-H, bond in aromatic amities. Moreover, it is shown that the design of tridentate pincer complexes with the aromatic group at a terminal end can lead to effective M-C cooperativity. As such, the current work introduces a new concept in cooperativity and bond activation chemistry.

}, keywords = {catalysis, Density functional theory, metal-ligand cooperativity, small molecule activation}, issn = {2155-5435}, doi = {10.1021/cs400174u}, author = {Ghatak, Kamalika and Mane, Manoj and Vanka, Kumar} } @article { ISI:000315321400011, title = {Metal-mediated alkynediol cycloisomerization: first and second generation formal total syntheses of didemniserinolipid B}, journal = {Tetrahedron}, volume = {69}, number = {7}, year = {2013}, month = {FEB}, pages = {1881-1896}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

A formal total synthesis of didemniserinolipid B was developed by employing a regioselective metal-mediated 6-endo-dig alkynol-cycloisomerization reaction. Two routes for the synthesis of key Burke{\textquoteright}s intermediate have been developed. Our initial approach involved the introduction of a C-17-allcynol followed by Pd-mediated cycloisomerization and then coupling with the serinol unit prior to the introduction of an alpha,beta-unsaturated ester unit through selective oxidation of 1 degrees-OH followed by a two-carbon Wittig homologation. Alternatively, the second generation strategy featuring the serinol coupling with the C-17-alkynol followed by alkyne addition to the epoxide and subsequent Au-mediated cycloisomerization of an acetonide protected alkynediol unit has been executed. This approach has avoided several late stage protection-deprotection events. (C) 2012 Elsevier Ltd. All rights reserved.

}, keywords = {Alkynol-cycloisomerization, Bicyclic ketal, Gold catalysis, Palladium catalysis, Zipper reaction}, issn = {0040-4020}, doi = {10.1016/j.tet.2012.12.045}, author = {Das, Shyamsundar and Induvadana, Boddeti and Ramana, C. V.} } @article { ISI:000315707700003, title = {MgCl2 center dot 6CH(3)OH: a simple molecular adduct and its influence as a porous support for olefin polymerization}, journal = {ACS Catalysis}, volume = {3}, number = {3}, year = {2013}, month = {MAR}, pages = {303-311}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

A single phase molecular adduct, MgCl2 center dot 6CH(3)OH has been synthesized using MgCl2 and the simplest alcohol, methanol. Structural, spectroscopic, and morphological studies have been carried out for a better understanding of the single phase MgCl2 center dot 6CH(3)OH adduct. C-13 CPMAS solid state NMR studies show all six methanol molecules are magnetically equivalent and present in a single environment around the Mg2+ center. Raman spectral analysis of the characteristic peak at 708 cm(-1) substantiates octahedral coordination of six CH3OH molecules around Mg2+. Solid state C-13 NMR measurements, made after heat treatment at different temperatures, have been utilized to understand the variations in CH3OH stoichiometry and coordination around Mg2+ with temperature. A titanated active catalyst, TiCl4 on MgCl2 center dot 6CH(3)OH, has also been synthesized and subjected to detailed characterizations. The active catalyst shows high surface area (102 m(2)/g) and mesoporosity. The titanated catalyst has been screened for ethylene polymerization reactions using different cocatalysts (R3Al; R= -CH3, -CH2CH3, and -CH2CH(CH3)(2)). A total of 7.25 kg of polyethylene per gram of catalyst has been obtained with Me3Al cocatalyst, which is six times higher in activity compared with commercial Me3Al/TiCl4/MgCl2 center dot 6EtOH-supported orted catalystAlthough porosity influences the catalytic activity, other factors also seem to contribute to the total catalytic activity.

}, keywords = {heterogeneous catalysis, MgCl2, Molecular adduct, olefin polymerization, Ziegler-Natta catalyst}, issn = {2155-5435}, doi = {10.1021/cs300730j}, author = {Gnanakumar, Edwin S. and Gowda, Ravikumar R. and Kunjir, Shrikant and Ajithkumar, Thalasseril G. and Rajamohanan, P. R. and Chakraborty, Debashis and Gopinath, Chinnakonda S.} } @article { ISI:000314973700004, title = {Microbial oxidation of medium chain fatty alcohol in the synthesis of sophorolipids by candida bombicola and its physicochemical characterization}, journal = {Journal of Surfactants and Detergents}, volume = {16}, number = {2}, year = {2013}, month = {MAR}, pages = {173-181}, publisher = {SPRINGER HEIDELBERG}, address = {TIERGARTENSTRASSE 17, D-69121 HEIDELBERG, GERMANY}, abstract = {

Sophorolipids (SL) are glycolipid biosurfactants abundantly produced from different feedstocks by yeasts and have been widely developed for various applications. The amphipathic structures of sophorolipids imparts to them surfactant type properties. These biosurfactants are readily isolated in high yield and are nontoxic and biodegradable, which make them industrially interesting as surfactants or emulsifiers. Sophorolipid production was carried out using glucose as a hydrophilic source and lauryl alcohol C12-14, as a hydrophobic source by Candida bombicola (ATCC 22214). Process economics and environmental attractiveness was increased by using a low cost substrate. Optimization studies were carried out where the effect of glucose concentration, pH, temperature and metal ions on sophorolipid production was studied. Optimum production of sophorolipid obtained using lauryl alcohol (SLLA) was achieved after 96 h, the initial pH of the medium was 6.0 with 10 \% glucose at 30 A degrees C. Primary characterization of SLLA was done by FTIR. The SLLA showed high physicochemical properties in terms of the surface activities when compared with synthetic surfactants including dodecyl tetraethylene glycol ether and sodium lauryl sulfate. The surface tension of SLLA thus obtained was found to be 24 mN/m with a critical micellar concentration (CMC) value of 0.68 mg/L. Antimicrobial testing showed that SLLA have potent antimicrobial activity against both gram negative bacteria, Escherichia coli (ATCC 8739) and gram positive cocci, Staphylococcus aureuss (ATCC 2079).

}, keywords = {Biosurfactants, Candida bombicola, CMC, Lauryl alcohol C12-14, sophorolipids, Surface tension}, issn = {1097-3958}, doi = {10.1007/s11743-012-1378-4}, author = {Pulate, Vrushali Dengle and Bhagwat, Sunil S. and Prabhune, Asmita Ashutosh} } @article { ISI:000326900600015, title = {Mixed Co-Mn oxide-catalysed selective aerobic oxidation of vanillyl alcohol to vanillin in base-free conditions}, journal = {Chempluschem}, volume = {78}, number = {11}, year = {2013}, month = {NOV}, pages = {1384-1392}, publisher = {WILEY-V C H VERLAG GMBH}, address = {BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY}, abstract = {

Manganese-doped cobalt mixed oxide (MnCo-MO) catalyst was prepared by a solvothermal method. The as-prepared catalyst was characterised by X-ray photoelectron spectroscopy, H-2 temperature-programmed reduction, O-2 temperature-programmed oxidation and XRD. This catalyst gave 62\% conversion with 83\% selectivity to vanillin in 2hours for the liquid-phase air oxidation of vanillyl alcohol without using base. Three different types of metal oxides were observed in the prepared catalyst, which could be identified as Co3O4, Mn3O4 and CoMn2O4. Among these, the tetragonal phase of CoMn2O4 was found to be more active and selective for vanillyl alcohol oxidation than Co3O4 and Mn3O4. High-resolution TEM characterisation revealed the morphology of MnCo-MO nanorods with a particle size of 10nm. Successful recycling of the catalyst was also established in this oxidation reaction.

}, keywords = {aerobic oxidation, cobalt, heterogeneous catalysis, manganese, spinel phases}, issn = {2192-6506}, doi = {10.1002/cplu.201300247}, author = {Jha, Ajay and Patil, Kashinath R. and Rode, Chandrashekhar V.} } @article { ISI:000319458900005, title = {Modified zeolite immobilized palladium for ligand-free suzuki-miyaura cross-coupling reaction}, journal = {Journal of Organometallic Chemistry}, volume = {738}, year = {2013}, month = {AUG}, pages = {29-34}, publisher = {ELSEVIER SCIENCE SA}, address = {PO BOX 564, 1001 LAUSANNE, SWITZERLAND}, abstract = {

A palladium-based catalyst supported on modified ZSM-5 was successfully prepared by a facile procedure. The prepared heterogeneous catalyst Pd@desilicated ZSM-5 showed an excellent catalytic activity at very low Pd loading (0.02 mol\%) for the ligand-free Suzuki-Miyaura coupling reactions of various aryl bromides affording excellent yields of the products. The prepared catalyst presents good recyclability, over four catalytic cycles. (C) 2013 Elsevier B. V. All rights reserved.

}, keywords = {heterogeneous catalysis, Suzuki-Miyaura reaction, zeolite}, issn = {0022-328X}, doi = {10.1016/j.jorganchem.2013.03.031}, author = {Kumbhar, Arjun and Kamble, Santosh and Mane, Anand and Jha, Ratnesh Kumar and Salunkhe, Rajashri} } @article { ISI:000324928000018, title = {Modular total synthesis of (+/-)-trigonoliimine C}, journal = {Chemical Communications}, volume = {49}, number = {84}, year = {2013}, month = {AUG}, pages = {9767-9769}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

A convergent total synthesis of trigonoliimine C has been executed by employing three catalytic transformations in sequence. The key reactions that have been developed in this context include the [Au]-catalyzed addition of protected tryptamine to isatogens and the reduction of N-OH to NH with hydrazine monohydrate.

}, issn = {1359-7345}, doi = {10.1039/c3cc45512b}, author = {Reddy, B. Narendraprasad and Ramana, Chepuri V.} } @article { ISI:000324794900010, title = {Molecular characterization and differential expression studies of an oxidosqualene cyclase (OSC) gene of Brahmi (Bacopa monniera)}, journal = {Physiology and Molecular Biology of Plants}, volume = {19}, number = {4}, year = {2013}, month = {OCT}, pages = {547-553}, publisher = {SPRINGER}, address = {233 SPRING ST, NEW YORK, NY 10013 USA}, abstract = {

Triterpenoid saponins are the class of secondary metabolites, synthesized via isoprenoid pathway. Oxidosqualene cyclases (OSCs) catalyzes the cyclization of 2, 3-oxidosqualene to various triterpene skeletons, the first committed step in triterpenoid biosynthesis. A full-length oxidosqualene cyclase cDNA from Bacopa monniera (BmOSC) was isolated and characterized. The open reading frame (ORF) of BmOSC consists of 2,292 bp, encoding 764 amino acid residues with an apparent molecular mass of 87.62 kDa and theoretical pI 6.21. It contained four QxxxxxW motifs, one Asp-Cys-Thr-Ala-Glu (DCTAE) motif which is highly conserved among the triterpene synthases and another MWCYCR motif involved in the formation of triterpenoid skeletons. The deduced amino acid sequence of BmOSC shares 80.5 \% \& 71.8 \% identity and 89.7 \% \& 83.5 \% similarity with Olea europaea mixed amyrin synthase and Panax notoginseng dammarenediol synthase respectively. Phylogenetic analysis revealed that BmOSC is closely related with other plant OSCs. Quantitative real-time PCR (qRT-PCR) data showed that BmOSC is expressed in all tissues examined with higher expression in stem and leaves as compared to roots and floral parts.

}, issn = {0971-5894}, doi = {10.1007/s12298-013-0195-1}, author = {Vishwakarma, Rishi K. and Sonawane, Prashant and Singh, Somesh and Kumari, Uma and Ruby and Khan, Bashir Mohammad} } @article { ISI:000319073500006, title = {Molecular cloning, biochemical characterization, and differential expression of an acetyl-CoA C-acetyltransferase gene (AACT) of brahmi (Bacopa monniera)}, journal = {Plant Molecular Biology Reporter}, volume = {31}, number = {3}, year = {2013}, month = {JUN}, pages = {547-557}, publisher = {SPRINGER}, address = {233 SPRING ST, NEW YORK, NY 10013 USA}, abstract = {

Bacopa monniera (Brahmi) is an important Indian medicinal herb found in wet damp and marshy places. It produces medicinally important compounds known as bacosides along with alkaloids like brahmine and herpestine. Bacosides are triterpenoid saponins and their biosynthesis takes place via the isoprenoid pathway starting with acetyl-CoA. Acetyl-CoA C-acetyltransferase (AACT; EC 2.3.1.9), also known as acetoacetyl-CoA thiolase (Thiolase II), catalyzes the condensation of two acetyl-CoA to form 4-C compound acetoacetyl-CoA. Acetoacetyl-CoA is an important starting molecule for biosynthesis of various metabolites. Here, we report the cDNA cloning and characterization of acetyl-CoA C-acetyltransferase gene from B. monniera. The full-length gene was isolated using a RACE PCR protocol. The cDNA encoding AACT was designated as BmAACT (FJ947159) revealed an ORF of 1,218 bp and 405 amino acids, and shares 80 \% similarity with other plant AACTs. Phylogenetic analysis showed that BmAACT is related closely to other dicot plants AACTs. The BmAACT gene was over-expressed in Escherichia coli as a 6X His-tag fusion protein and purified to homogeneity by Ni-NTA and gel filtration chromatography. Activity of recombinant protein was confirmed by thiolytic cleavage of acetoacetyl-CoA in the presence of 5 mM Mg2+, showing K (m) and V (max) of 20.67 mu M and 96.21 mu mol/min, respectively, with high catalytic efficiency (k (cat) = 2.30 x 10(5) min(-1)). Quantitative real-time PCR analysis showed that the expression of BmAACT is tissue-specific, and accumulation of transcripts is greater in roots and petals, followed by sepals, stem, leaf and pedicel.

}, keywords = {Acetyl-CoA C-acetyltransferase, Bacopa monniera, Isoprenoid pathway, Triterpenoid saponin}, issn = {0735-9640}, doi = {10.1007/s11105-012-0523-6}, author = {Vishwakarma, Rishi K. and Ruby and Singh, Somesh and Sonawane, Prashant D. and Srivastava, Sameer and Kumari, Uma and Kumar, R. J. Santosh and Khan, Bashir Mohammad} } @article { ISI:000319221500007, title = {Molecular dynamics simulation studies of the structural response of an isolated A beta(1-42) monomer localized in the vicinity of the hydrophilic TiO2 surface}, journal = {European Biophysics Journal}, volume = {42}, number = {6}, year = {2013}, month = {JUN}, pages = {487-494}, publisher = {SPRINGER}, address = {233 SPRING ST, NEW YORK, NY 10013 USA}, abstract = {

We have probed the effect of a model hydrophilic surface, rutile TiO2, on the full-length amyloid beta (A beta(1-42)) monomer using molecular dynamics simulations. The rutile surface brings about sharp changes in the peptide{\textquoteright}s intrinsic behavior in a distance-dependent manner. The intrinsic collapse of the peptide is disrupted, while the beta-sheet propensity is sharply enhanced with increased proximity to the surface. The results may have implications for A beta self-assembly and fibrillogenesis on hydrophilic surfaces and should be taken into consideration in the design of novel nanomaterials for perturbing amyloidogenic behavior.

}, keywords = {Amyloid beta, beta-Sheet propensity, molecular dynamics simulation, TiO2 rutile surface}, issn = {0175-7571}, doi = {10.1007/s00249-013-0900-6}, author = {Jose, Jaya C. and Sengupta, Neelanjana} } @article { ISI:000326615000007, title = {Molecular insights into resistance mechanisms of lepidopteran insect pests against toxicants}, journal = {Journal of Proteome Research}, volume = {12}, number = {11}, year = {2013}, month = {NOV}, pages = {4727-4737}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Insect pests remain a major reason for crop loss worldwide despite extensive use of chemical insecticides. More than B 50\% of all insecticides are organophosphates, followed by synthetic pyrethroids, organochlorines, carbamates, and biopesticides, and their continued use may have many environmental, agricultural, medical, and socioeconomic issues. Importantly, only a countable number of insects have acquired the status of crop pests, mostly due to monoculture of crop plants and polyphagous nature of the insects. We focus on A adaptations of Lepidopteran insects to phytochemicals and synthetic pesticides in native and modern agricultural systems. Because of heavy use of chemical insecticides, a strong selection pressure is imposed on insect populations, resulting in the emergence of resistance against candidate compound(s). Current knowledge suggests that insects generally implement a three-tier system to overcome the effect of toxic compounds at physiological, biochemical, and genetic levels. Furthermore, we have discussed whether the adaptation to phytochemicals provides an advantage to the insect while encountering synthetic insecticide molecules. Specific metabolic pathways employed by insects to convert deterrents into less toxic forms or their removal from the system are highlighted. Using the proteomics approach, insect proteins interacting with insecticides can be identified, and their modification in resistant insects can be characterized. Also, systems biology studies can offer useful cues to decipher the molecular networks participating in the metabolism of detrimental compounds.

}, keywords = {field crops, insect-pests, insecticide, Lepidoptera, proteomics, resistance mechanisms}, issn = {1535-3893}, doi = {10.1021/pr400642p}, author = {Dawkar, Vishal V. and Chikate, Yojana R. and Lomate, Purushottam R. and Dholakia, Bhushan B. and Gupta, Vidya S. and Giri, Ashok P.} } @article { ISI:000330159500007, title = {Molecular interactions, proton exchange, and photoinduced processes prompted by an inclusion process and a [2]pseudorotaxane formation}, journal = {Journal of Organic Chemistry}, volume = {78}, number = {18}, year = {2013}, month = {AUG}, pages = {9004-9012}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Appropriate design of the host and guest components allows formation of a novel [2]pseudorotaxane complex with an interrupted photoinduced electron transfer (PET)-coupled fluorescence resonance energy transfer (FRET) response. This is the first example of an inclusion complex with NO6-based azacrown ether as the host unit (H). Different guest molecules (G1, G2, G3, and G4) with varying stopper size are used for the studies. Unlike G1, G2, and G3, G4 with a relatively bulkier stopper fails to form a [2]pseudorotaxane complex. Isothermal titration microcaloiimetry measurements reveal a systematic increase in the association constant for H.G1, H.G2, and H.G3 with a change in the stopper size. Thermodynamic data suggest that the formation of H.G1/H.G2/H.G3 is exclusively driven by a large positive entropic gain (T Delta S = 19.69/26.80/21.81 kJ.mol(-1)), while the enthalpy change is slightly negative for H.G1/H.G3 (-2.61/-1.97 kJ.mol(-1)) and slightly positive for H.G2 (Delta H = 5.98 kJ.mol(-1)). For these three inclusion complexes, an interrupted PET-coupled FRET response is observed with varying efficiency, which is attributed to the subtle differences in acidity of the NH2+ unit of the guest molecules and thus the proton exchange ability between the host and respective guest. This is substantiated by the results of the computational studies.

}, issn = {0022-3263}, doi = {10.1021/jo400752d}, author = {Mandal, Amal Kumar and Suresh, Moorthy and Kesharwani, Manoj K. and Gangopadhyay, Monalisa and Agrawal, Manoj and Boricha, Vinod P. and Ganguly, Bishwajit and Das, Amitava} } @article { ISI:000315516400021, title = {Molecular mapping of leaf rust resistance gene Lr15 in hexaploid wheat}, journal = {Molecular Breeding}, volume = {31}, number = {3}, year = {2013}, month = {MAR}, pages = {743-747}, publisher = {SPRINGER}, address = {VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS}, abstract = {

Leaf rust is a widespread and commonly occurring rust disease of wheat. Genetic resistance is the most economical method of reducing losses due to leaf rust. Lr15 has been shown to be present on wheat chromosome 2D and is reported to be a seedling resistance gene. However, tightly linked markers associated with Lr15 have not been reported to date. To identify molecular markers linked to Lr15, an F-2 mapping population of Thatcher x Thatcher-Lr15 was generated. Available wheat simple sequence repeat markers were utilized in parental screening and polymorphic markers were used to analyze the entire population of 221 plants. Phenotypic evaluations of the F-2-derived F-3 progenies with Puccinia triticina Eriks. pathotype 162A (93R15) confirmed the monogenic inheritance of Lr15. The linkage group representing chromosome 2DS was constructed at LOD 4.0 which revealed the closest flanking markers Xgwm4562 and Xgwm102 at a distance of 3.1 and 9.3 cM, respectively. Furthermore, utilization of these flanking markers in combination has successfully identified wheat lines with or without Lr15. These markers could potentially be useful in gene pyramiding with other genes to enhance rust resistance in wheat.

}, keywords = {Disease resistance, Leaf rust, Marker-assisted selection, Simple sequence repeat, Wheat}, issn = {1380-3743}, doi = {10.1007/s11032-012-9813-9}, author = {Dholakia, Bhushan B. and Rajwade, A. V. and Hosmani, P. and Khan, R. R. and Chavan, S. and Reddy, D. M. R. and Lagu, Meena D. and Bansal, Urmil K. and Saini, R. G. and Gupta, V. S.} } @article { ISI:000319720700012, title = {Molecular-beacon-based screen for small molecule inhibitors of miRNA maturation}, journal = {ACS Chemical Biology}, volume = {8}, number = {5}, year = {2013}, month = {MAY}, pages = {930-938}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

miRNAs are small non-coding RNAs that regulate about 60\% of mammalian genes by modulating their transcript levels. Network scale studies of miRNA-mediated regulatory circuits demonstrate the central importance of this class of small RNA in the maintenance of biological robustness. More recently, several reports have described the deregulation of numerous miRNA to be causally associated with many diseases, including cancer. These studies have highlighted the potential for development of therapeutic modalities against miRNA. Previous screening protocols, for small molecules targeting miRNA function, are either costly or technically too complex to be applied in a high-throughput manner in standard chemical laboratories. We describe a simple in vitro screening method using a DNA-based molecular beacon that overcomes the limitations associated with earlier screens. We used this method to identify inhibitors of miR-27a function from a library of 14 aminoglycosides as a pilot study. Inhibitory molecules identified were further scrutinized to identify the validity of screen. With this proof of concept we illustrate the utility of a scalable molecular-beacon-based screening strategy for miRNA inhibitors.

}, issn = {1554-8929}, doi = {10.1021/cb300650y}, author = {Bose, Debojit and Jayaraj, Gopal Gunanathan and Kumar, Santosh and Maiti, Souvik} } @article { ISI:000319185000049, title = {Morphology and dynamics of carbon nanotube in polycarbonate carbon nanotube composite from dissipative particle dynamics simulation}, journal = {Macromolecules}, volume = {46}, number = {9}, year = {2013}, month = {MAY}, pages = {3631-3638}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Morphology and dynamics of carbon nanotube (CNT) in polycarbonate matrix with different mixing ratios are studied in mesoscale by using dissipative particle dynamics (DPD). We have used atomistic simulation to derive necessary interaction parameter for mesoscale DPD simulation for polycarbonate nanotube composite using Flory-Huggins theory. The diffusion and morphology of nanotubes in different concentrations (2\%, 5\%, 10\%) are investigated. Diffusivity of nano tubes in polymer matrices is explored at different temporal regimes of simulation. Diffusion of nanotubes becomes significantly slow when bundling of nanotubes takes place. The bundle formation of nanotubes is observed in all of three mixtures with varying degrees of assembling and alignment Bundle size analysis is performed to study the extent of bundling affinity of CNTs in different filler concentrations. Size of the bundles of nanotubes is more in higher nanotube concentrations. In the 10\% mixture percolation network is found to be formed by bundles of nanotubes.

}, issn = {0024-9297}, doi = {10.1021/ma302425s}, author = {Chakraborty, Souvik and Choudhury, Chandan Kumar and Roy, Sudip} } @article { ISI:000318468400029, title = {Morphology of carbon dioxide-hydrogen-cyclopentane hydrates with or without sodium dodecyl sulfate}, journal = {Crystal Growth \& Design}, volume = {13}, number = {5}, year = {2013}, month = {MAY}, pages = {2047-2059}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

In this study, effects of cyclopentane (CP) and sodium dodecyl sulfate (SDS) on the hydrate formation morphology were investigated. A gas mixture of 40.0 mol \% carbon dioxide and 60.0 mol \% hydrogen was used in an unstirred system with subcooling as the driving force. Experimental pressure is at 6.0 MPa and experimental temperatures used are at 275.65 and 277.65 K (Delta T = 15.15 and 13.15 K). Formation of hydrates started at the cyclopentane-liquid water interface. Cloud-like, equiaxed skewed dendritic, equiaxed orthogonal dendritic, long dendritic, and cactus-like crystals could be observed for the experiments in the absence of surfactants. Rapid hydrate formation was observed for the experiments with 0.9 mL CP with or without the presence of surfactants compared to the experiments with 0.45 mL CP system at the same experimental conditions. The addition of SDS had led to a change in the hydrate crystal morphology, forming fiber-like crystals from the hydrate layer. Hydrates had also shown affinity to metal surfaces and tend to grow rapidly because of better heat transfer capacity. Gas uptake measurements were found to correlate well with the morphological observations. On the basis of the morphological observations, the mechanism of the CO2-H-2-CP system in an unstirred system is presented.

}, issn = {1528-7483}, doi = {10.1021/cg400118p}, author = {Lim, Yu-An and Babu, Ponnivalavan and Kumar, Rajnish and Linga, Praveen} } @article { ISI:000329153300077, title = {Morphology, polymorphism, and metal ion adsorption studies of electrospun nanofibers based on pvdf and organically modified layered double hydroxide}, journal = {Journal of Applied Polymer Science}, volume = {130}, number = {6}, year = {2013}, month = {DEC}, pages = {4508-4515}, publisher = {WILEY-BLACKWELL}, address = {111 RIVER ST, HOBOKEN 07030-5774, NJ USA}, abstract = {

Nonwoven nanofiber mats of polyvinylidene fluoride (PVDF) with modified layered double hydroxide (MLDH) were prepared by electrospinning. The fiber morphology was studied using scanning electron microscopy. X-ray diffraction and FTIR spectroscopy was used to characterize the polymorphism in electrospun mats. Fibers of diameter in the range 80-800 nm with beads of about 2-3 mu m size were observed for pure PVDF, while in case of PVDF/MLDH nanocomposites the number and size of beads were found to be significantly reduced. Uniform and fine nanofibers were obtained at lower content of MLDH, but slightly rough surface was seen for higher content. FTIR and X-ray diffraction patterns signify various crystalline forms of electrospun PVDF. The content of polar -crystalline phase of PVDF, which exhibit piezo and ferroelectric properties was found to be enhanced significantly due to reinforcement of MLDH. Use of these nanofiber mats for heavy metal Cu (II) removal was explored. (c) 2013 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 130: 4508-4515, 2013

}, keywords = {Adsorption, electrospinning, fibers}, issn = {0021-8995}, doi = {10.1002/app.39729}, author = {Birajdar, Mallinath S. and Wanjale, Santosh D. and Lonkar, Sunil P.} } @article { ISI:000328864800088, title = {Multicomponent reactions involving arynes, quinolines, and aldehydes}, journal = {Organic Letters}, volume = {15}, number = {17}, year = {2013}, month = {SEP}, pages = {4620-4623}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

The multicomponent reaction involving arynes, quinolines, and aldehydes leading to the diastereoselective synthesis of benzoxazino quinoline derivatives in good yields proceeding via 1,4-zwitterionic intermediates is reported. In addition, the synthetic potential of various carbonyl compounds in this reaction as well as the utility of isoquinoline as the nucleophilic trigger has been examined.

}, issn = {1523-7060}, doi = {10.1021/ol4023134}, author = {Bhunia, Anup and Porwal, Digvijay and Gonnade, Rajesh G. and Biju, Akkattu T.} } @article { ISI:000330613400001, title = {Multiphase flows with phase change foreword}, journal = {Sadhana-Academy Proceedings in Engineering Sciences}, volume = {38}, number = {6}, year = {2013}, month = {DEC}, pages = {1065-1066}, publisher = {INDIAN ACAD SCIENCES}, address = {C V RAMAN AVENUE, SADASHIVANAGAR, P B \#8005, BANGALORE 560 080, INDIA}, issn = {0256-2499}, author = {Ranade, Vivek V.} } @article { ISI:000318320300033, title = {Multipole moments using extended coupled cluster method}, journal = {Chemical Physics Letters}, volume = {568}, year = {2013}, month = {MAY}, pages = {170-175}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Using analytic extended coupled cluster (ECC) response approach quadrupole moments, dipole-quadrupole polarizabilities and dipole polarizabilities are studied. In the current implementation of the functional we have included all the double linked terms within (CCSD) approximation. These terms will be important for the accurate description of properties at the stretched geometries. We report the properties for carbon monoxide and hydrogen fluoride molecules, as a function of bond distance and compare our results for carbon monoxide with the full Cl results. We have also reported the properties of methane, tetrafluoromethane, acetylene, difluoroacetylene, water and ammonia. (C) 2013 Elsevier B.V. All rights reserved.

}, issn = {0009-2614}, doi = {10.1016/j.cplett.2013.03.013}, author = {Joshi, Sayali P. and Vaval, Nayana} } @article { ISI:000312889900035, title = {MuMoD: a bayesian approach to detect multiple modes of protein-DNA binding from genome-wide ChIP data}, journal = {Nucleic Acids Research}, volume = {41}, number = {1}, year = {2013}, month = {JAN}, pages = {21-32}, publisher = {OXFORD UNIV PRESS}, address = {GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND}, abstract = {

High-throughput chromatin immunoprecipitation has become the method of choice for identifying genomic regions bound by a protein. Such regions are then investigated for overrepresented sequence motifs, the assumption being that they must correspond to the binding specificity of the profiled protein. However this approach often fails: many bound regions do not contain the {\textquoteleft}expected{\textquoteright} motif. This is because binding DNA directly at its recognition site is not the only way the protein can cause the region to immunoprecipitate. Its binding specificity can change through association with different co-factors, it can bind DNA indirectly, through intermediaries, or even enforce its function through long-range chromosomal interactions. Conventional motif discovery methods, though largely capable of identifying overrepresented motifs from bound regions, lack the ability to characterize such diverse modes of protein-DNA binding and binding specificities. We present a novel Bayesian method that identifies distinct protein-DNA binding mechanisms without relying on any motif database. The method successfully identifies co-factors of proteins that do not bind DNA directly, such as mediator and p300. It also predicts literature-supported enhancer-promoter interactions. Even for well-studied direct-binding proteins, this method provides compelling evidence for previously uncharacterized dependencies within positions of binding sites, long-range chromosomal interactions and dimerization.

}, issn = {0305-1048}, doi = {10.1093/nar/gks950}, author = {Narlikar, Leelavati} } @inbook {43324, title = {Machine learning methods in chemoinformatics for drug discovery}, booktitle = {Practical Chemoinformatics}, year = {2014}, pages = {133-194}, publisher = {Springer}, organization = {Springer}, chapter = {Machine Learning Methods in Chemoinformatics for Drug Discovery}, abstract = {It is well known that the structure of a molecule is responsible for its biological activity or physicochemical property. Here, we describe the role of machine learning (ML)/statistical methods for building reliable, predictive models in chemoinformatics. The ML methods are broadly divided into clustering, classification and regression techniques. However, the statistical/mathematical techniques which are part of the ML tools, such as artificial neural networks, hidden Markov models, support vector machine, decision tree learning, Random Forest and Naive Bayes and belief networks, are best suited for drug discovery and play an important role in lead identification and lead optimization steps. This chapter provides stepwise procedures for building ML-based classification and regression models using state-of-art open-source and proprietary tools. A few case studies using benchmark data sets have been carried out to demonstrate the efficacy of the ML-based classification for drug designing}, doi = {10.1007/978-81-322-1780-0_3}, author = {Karthikeyan, Muthukumarasamy and Vyas, Renu} } @article { ISI:000327686200049, title = {Magnesia doped Ag/Al2O3 - sulfur tolerant catalyst for low temperature HC-SCR of NOx}, journal = {Applied Catalysis B-Environmental}, volume = {144}, year = {2014}, month = {JAN}, pages = {408-415}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

A series of magnesia doped Ag/Al2O3 catalysts were prepared by modified impregnation method using boehmite as alumina precursor. The prepared catalysts were characterized and tested for the SCR of NOx using propene as reductant under lean condition. Doping of magnesia improved the low temperature catalytic activity for HC-SCR of NOx as well as sulfur tolerance. Maximum 98\% NO conversion with 100\% selectivity for N-2 was obtained at 350 degrees C with 7\% Mg doping to Ag/Al2O3. The improvement in low temperature activity and the sulfur tolerance has been correlated to decreased acidity after addition of magnesia to alumina support. In situ FTIR study showed that the deactivation in the presence of SO2 was due to the sulfation of silver and aluminum sites in Ag/Al2O3 catalyst, however its formation was suppressed in case of magnesia doped Ag/Al2O3 improving its sulfur tolerance. (C) 2013 Elsevier B.V. All rights reserved.

}, keywords = {HC-SCR, Low temperature activity, NOx, Sulfur tolerance}, issn = {0926-3373}, doi = {10.1016/j.apcatb.2013.07.044}, author = {More, Pavan M. and Jagtap, Neelam and Kulal, Atul B. and Dongare, Mohan K. and Shubhangi B. Umbarkar} } @article { ISI:000340809600002, title = {Magnetic alignment of gamma (core)-alpha (shell) Fe2O3 nanorods in a solid polymer electrolyte for Li-Ion batteries}, journal = {Journal of Physical Chemistry C}, volume = {118}, number = {33}, year = {2014}, month = {AUG}, pages = {18836-18845}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

The temperature-dependent ionic conductivity and thermal properties are characterized for a solid polymer electrolyte of poly(ethylene oxide) (PEO) and LiClO4 filled with 1 wt \% gamma-phase core (maghemite) and alpha-phase shell (hematite) Fe2O3 nanorods. Samples are solvent-cast in the absence and presence of a 0.5 T magnetic field, dried at room temperature under vacuum for 72 h, and measured under nitrogen. Vibrating sample magnetometry indicates that the magnetic treatment aligns the nanorods to some extent in the desired orientation normal to the electrode surface. For samples with an ether oxygen to lithium ratio (EO/Li) of 10:1, the nanorods induce sample-to-sample variability in the ionic conductivity. The magnetic treatment eliminates this variability, and differential scanning calorimetry data support the observation that the magnetic treatment increases the structural homogeneity of the electrolyte. For samples with an EO/Li of 3:1, the ionic conductivity is 3 orders of magnitude larger for samples containing 5 times more of the crystal structure, (PEO)(6)/LiClO4. This result is surprising because an inverse relationship between crystallinity and conductivity is normally observed for semicrystalline, solid polymer electrolytes. When the crystal fraction is increased by a factor of 8 via the combination of nanorods and magnetic treatment, the conductivity does not continue to increase, showing that the effect does not persist beyond a critical fraction of (PEO)(6)/LiClO4. The results demonstrate that field-effect alignment of magnetic nanorods increases the crystal fraction and homogeneity of PEO/LiClO4, but does not affect the ionic conductivity in the range of salt and nanorod concentrations investigated.

}, issn = {1932-7447}, doi = {10.1021/jp501786r}, author = {Schaetzl, Dean M. and Li, Peng and Chaudhari, Nilima and Bernstein, Gary H. and Fullerton-Shirey, Susan K.} } @article { ISI:000329479500021, title = {Magnetism in disordered carbon as a function of the extent of graphitization}, journal = {Solid State Communications}, volume = {177}, year = {2014}, month = {JAN}, pages = {89-94}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

Magnetic properties of disordered carbon have been investigated as a function of the extent of graphitization. It is found that the magnetization of the disordered carbon decreases with increasing degree of graphitization. Treatment with acid modifies the magnetic characteristics considerably and the original magnetic characteristics are retained upon further heat treatment. The results show that the intrinsic magnetic behavior of the disordered carbon depends on the microstructure and that the edge states play a critical role in deciding the magnetic interactions in the amorphous carbon system. (C) 2013 Elsevier Ltd. All rights reserved.

}, keywords = {Amorphous carbon, disordered carbon, Graphitization, magnetic properties}, issn = {0038-1098}, doi = {10.1016/j.ssc.2013.09.037}, author = {Raj, K. Govind and Joy, Pattayil Alias} } @article { ISI:000339830200050, title = {Mapping of copper oxidation state using high pressure x-ray photoelectron spectroscopy}, journal = {Acta Physica Polonica A}, volume = {125}, number = {4}, year = {2014}, month = {APR}, pages = {1065-1066}, publisher = {POLISH ACAD SCIENCES INST PHYSICS}, address = {AL LOTNIKOW 32-46, PL-02-668 WARSAW, POLAND}, abstract = {

The interaction of O-2 with polycrystalline foil of Cu, from ultra high vacuum to 1 mbar and up to 773 K has been investigated. The study were performed by using the high pressure X-ray photoelectron spectroscopy (electron spectroscopy for chemical analysis) ultraviolet photoelectron spectroscopy system. In this work the results of mapping copper oxidation states as a function of temperature at 1 mbar O-2 have been presented.

}, issn = {0587-4246}, author = {Kowalska, J. and Gopinath, Chinnakonda S.} } @article { ISI:000337763200018, title = {Matrix-assisted laser desorption/ionization mass spectrometry analysis of dimethyl arginine isomers from urine}, journal = {Analytical Methods}, volume = {6}, number = {13}, year = {2014}, month = {APR}, pages = {4602-4609}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Isomeric asymmetric and symmetric dimethyl arginine (ADMA and SDMA respectively) residues are excreted in urine and are putative markers of cardiovascular and chronic kidney diseases. In this work, we demonstrate simultaneous and quantitative detection of endogeneous ADMA and SDMA from urine samples of healthy subjects using MALDI-TOF MS without any chromatographic separation. The DMA isomers yielded [M + H](+) ions along with their product ions formed due to MALDI in-source fragmentation. The precursor ions were validated using MALDI-TOF MS/MS as well as direct injection ESI-Q-TOF MS/MS. ADMA and SDMA generated unique product ions at similar to m/z 46 and similar to m/z 172 respectively in the MS-mode itself. These were advantageously used for full scan-mode absolute quantification of the isomeric metabolites. The m/z observed for all the ions was within 10 ppm mass accuracy. The calibration method was established by generating internal standard normalized peak area-based concentration response curves using synthetic standards. Good linearities (R-2 \> 0.95) with acceptable intra-assay, inter-assay variation (within 15\% RSD) and excellent recoveries were observed for quality control samples. Finally, endogeneous concentrations of the metabolites were determined in urine from healthy subjects (n = 11). ADMA and SDMA were found to be in the range of 1.6-8 mu M and 2.9-9.1 mu M in urine and were in agreement with previously reported physiological levels.

}, issn = {1759-9660}, doi = {10.1039/c4ay00309h}, author = {Bhattacharya, Nivedita and Singh, Ajeet and Ghanate, Avinash and Phadke, Gayatri and Parmar, Dharmesh and Dhaware, Deepika G. and Basak, Trayambak and Sengupta, Shantanu and Panchagnula, Venkateswarlu} } @article { ISI:000339540900006, title = {Matter of Size}, journal = {Scientist}, volume = {28}, number = {8}, year = {2014}, month = {AUG}, pages = {24-25}, publisher = {LABX MEDIA GROUP}, type = {Article}, address = {PO BOX 216, 478 BAY ST, MIDLAND, ONTARIO L4R 1K9, CANADA}, issn = {0890-3670}, author = {McNeil, Scott} } @article { ISI:000340469800044, title = {Mechanical downsizing of a gadolinium(iii)-based metal-organic framework for anticancer drug delivery}, journal = {Chemistry-A European Journal}, volume = {20}, number = {33}, year = {2014}, month = {AUG}, pages = {10514-10518}, publisher = {WILEY-V C H VERLAG GMBH}, address = {BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY}, abstract = {

A Gd-III-based porous metal-organic framework (MOF), Gd-pDBI, has been synthesized using fluorescent linker pDBI (pDBI=(1,4-bis(5-carboxy-1H-benzimidazole-2-yl)benzene)), resulting in a three-dimensional interpenetrated structure with a one-dimensional open channel (1.9x1.2nm) filled with hydrogen-bonded water assemblies. Gd-pDBI exhibits high thermal stability, porosity, excellent water stability, along with organic-solvent and mild acid and base stability with retention of crystallinity. Gd-pDBI was transformed to the nanoscale regime (ca. 140nm) by mechanical grinding to yield MG-Gd-pDBI with excellent water dispersibility (\>90min), maintaining its porosity and crystallinity. In vitro and in vivo studies on MG-Gd-pDBI revealed its low blood toxicity and highest drug loading (12wt\%) of anticancer drug doxorubicin in MOFs reported to date with pH-responsive cancer-cell-specific drug release.

}, keywords = {ball-milling, doxorubicin, drug delivery, metal-organic frameworks, nanocarriers}, issn = {0947-6539}, doi = {10.1002/chem.201402244}, author = {Kundu, Tanay and Mitra, Shouvik and Patra, Prasun and Goswami, Arunava and Diaz, David Diaz and Banerjee, Rahul} } @article { ISI:000337018900007, title = {Mechanochemical synthesis of amide functionalized porous organic polymers}, journal = {Crystal Growth \& Design}, volume = {14}, number = {6}, year = {2014}, month = {JUN}, pages = {2729-2732}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Two porous organic polymers decorated with the amide functionality were synthesized mechanochemically and their properties were compared with the ones prepared by conventional solution mediated method. All the POPs were subjected to gas and water vapor sorption studies. The mechanochemically synthesized POPs have less surface area and show moderate adsorption properties compared to the solution mediated POPs. The amide based POPs show remarkable stability in water and concentrated acids.

}, issn = {1528-7483}, doi = {10.1021/cg500439f}, author = {Rajput, Lalit and Banerjee, Rahul} } @article { ISI:000342990400003, title = {Mechanosynthesis of imine, beta-ketoenamine, and hydrogen-bonded imine-linked covalent organic frameworks using liquid-assisted grinding}, journal = {Chemical Communications}, volume = {50}, number = {84}, year = {2014}, month = {JUL}, pages = {12615-12618}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

A variety of aromatic amines/hydrazides and aldehydes have been utilized for the construction of crystalline COFs at a faster rate and in high yield, irrespective of their reactivity and solubility using the Liquid-Assisted Grinding (LAG) method.

}, issn = {1359-7345}, doi = {10.1039/c4cc03389b}, author = {Das, Gobinda and Shinde, Digambar Balaji and Kandambeth, Sharath and Biswal, Bishnu P. and Banerjee, Rahul} } @article { ISI:000336005600009, title = {Mesoporous, ligand free Cu-Fe solid catalyst mediated CS cross coupling of thiols with aryl halides}, journal = {Applied Catalysis A-General}, volume = {476}, year = {2014}, month = {APR}, pages = {54-60}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Solid catalyst derived from Cu-Fe hydrotalcite was demonstrated to be a novel, ligandless, efficient and environmentally greener catalyst for the synthesis of diaryl sulfurs from the C-S cross coupling reaction of substituted thiols with different aryl halides. This catalyst has shown higher product yield in the presence of dimethylformamide (as a solvent) and K2CO3 (as a base) at 120 C. Influence of different solvents and bases on the product yield has also been investigated. The catalyst can be easily separated from the reaction mixture, simply by filtration and reused several times without a significant loss of its activity. The catalyst has been fully characterized for its surface and bulk properties and the mesoporous CuO:Fe2O3 phase was attributed for its catalytic activity towards S-arylation reactions. (C) 2014 Elsevier B.V. All rights reserved.

}, keywords = {C-S cross coupling, Cu-Fe-hydrotalcite, S-arylation}, issn = {0926-860X}, doi = {10.1016/j.apcata.2014.02.015}, author = {Dumbre, Deepa K. and Selvakannan, P. R. and Patil, S. K. and Choudhary, Vasant R. and Bhargava, Suresh Kumar} } @article { ISI:000336838100008, title = {Metal-catalyzed cross-coupling reactions of halomaleic anhydrides and halomaleimides: synthesis of structurally interesting and biologically important natural and unnatural products}, journal = {Synthesis-Stuttgart}, volume = {46}, number = {3}, year = {2014}, month = {FEB}, pages = {281-289}, publisher = {GEORG THIEME VERLAG KG}, address = {RUDIGERSTR 14, D-70469 STUTTGART, GERMANY}, abstract = {

This brief review presents a concise literature account of the metal-catalyzed cross-coupling reactions of halomaleic anhydrides and halomaleimides leading to significant synthetic and natural products. Metal-catalyzed Heck, Suzuki-Miyaura, Stille-Migita, Negishi, Hiyama, and Sonogashira cross-coupling reactions with palladium as the key element are discussed. The metal-catalyzed exchange of a vinylic leaving group by a carbon nucleophile, the SNV reaction, gives a diverse range of bioactive natural and unnatural products.

}, keywords = {bioactive natural and unnatural products, halomaleic anhydride, halomaleimide, metal-catalyzed cross-coupling, synthesis}, issn = {0039-7881}, doi = {10.1055/s-0033-1338579}, author = {Deore, Prashant S. and N. P. Argade} } @article { ISI:000344791100009, title = {Metallic few-layer flowerlike VS2 nanosheets as field emitters}, journal = {European Journal of Inorganic Chemistry}, number = {31}, year = {2014}, month = {NOV}, pages = {5331-5336}, publisher = {WILEY-V C H VERLAG GMBH}, address = {BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY}, abstract = {

We report first-principles DFT calculations of the single-layer VS2 work function, the experimental synthesis of flower-like few-layer-thick VS2 nanosheets by a simple one-step hydrothermal method, and the investigation of their field emission properties. The turn-on field required to draw emission current densities of 1 and 10 mu A/cm(2) were 4 and 5.01 V/mu m, respectively. The observed turn-on field values are attributed to the high field enhancement factor (ca. 2500), which is due to presence of sharp protrusions in the VS2 nanosheets. Furthermore, the field-emission current stability of the VS2 emitter shows stable behavior over a period of 12 h. Further, DFT calculations show that the work function (f) of the single-layer VS2 emitter is 6.01 eV.

}, keywords = {Density functional calculations, field emission, Layered compounds, Nanostructures, Sulfur, Vanadium}, issn = {1434-1948}, doi = {10.1002/ejic.201402448}, author = {Rout, Chandra Sekhar and Khare, Ruchita T. and Kashid, Ranjit V. and Joag, Dilip S. and More, Mahendra A. and Lanzillo, Nicholas A. and Washington, Morris and Nayak, Saroj K. and Late, Dattatray J.} } @article { ISI:000334984000005, title = {Methane reforming with carbon dioxide over La-Ni-x-Ce1-x mixed oxide catalysts}, journal = {Indian Journal of Chemistry Section A-Inorganic Bio-Inorganic Physical Theoretical \& Analytical Chemistry}, volume = {53}, number = {4-5, SI}, year = {2014}, month = {FEB}, pages = {478-483}, publisher = {NATL INST SCIENCE COMMUNICATION-NISCAIR}, address = {DR K S KRISHNAN MARG, PUSA CAMPUS, NEW DELHI 110 012, INDIA}, abstract = {

La-Ni-x-Ce1-x mixed oxide (0 \<= x \<= 1) catalysts have been hydrothermally prepared, characterized by physico-chemical techniques and evaluated for CO2 reforming of methane. High conversions are achieved for both methane and carbon dioxide over the LaNi0.6Ce0.4O3 catalyst tested under the conditions of CO2/CH4/N-2 ratio of 80/80/80. (total flow rate = 240 mL/min), space velocity of 28,800 h(-1) and at a temperature of 800 degrees C. The H-2/CO ratio in the syngas is stable at 0.93 +/- 0.02. Exchanging Ni with Ce, rather than with La as reported in the literature, appears to be a better option for the improved performance of the catalysts.

}, keywords = {Carbon dioxide reforming, Catalysts, Cerium, Dry reforming, Hydrothermal synthesis, Lanthanum, Methane reforming, Mixed oxides, Nickel}, issn = {0376-4710}, author = {Sagar, T. V. and Sreelatha, N. and Hanmant, G. and Upendar, K. and Lingaiah, N. and Rao, Kamaraju Seetha Rama and Satyanarayana, C. V. V. and Reddy, I. A. K. and Prasad, P. S. Sai} } @article { ISI:000329060100050, title = {Microemulsion mediated synthesis of triangular shape SnO2 nanoparticles: luminescence application}, journal = {Applied Surface Science}, volume = {290}, year = {2014}, month = {JAN}, pages = {332-339}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

The triangular prism shapes of SnO2 center dot xH(2)O nanoparticles are prepared using microemulsion route. The effect of variation of water pool value on the formation of SnO2 nanoparticles was studied. There is the quantum size effect in absorption study of SnO2 nanoparticles. With the increase of the water pool value, there is a decrease in the band edge absorption energy suggesting the weak quantum confinement effect (QCE) in SnO2 nanoparticles. Quenching effect increases with increase of water to surfactant ratio in luminescence. There is no significant effect in lifetime values for SnO2 nanoparticles in both microemulsion and powder form. SnO2 nanoparticles show green emission due to oxygen vacancy. SnO2 nanoparticles when doped with Eu3+ ions give the enhanced luminescence of Eu3+ due to the surface mediated energy transfer from SnO2 to Eu3+ ion. (C) 2013 Elsevier B. V. All rights reserved.

}, keywords = {Microemulsion, Theoretical particle size calculation, Triangular nanoparticles}, issn = {0169-4332}, doi = {10.1016/j.apsusc.2013.11.077}, author = {Luwang, Meitram Niraj} } @article { ISI:000342501300021, title = {Microfluidic platform for continuous flow synthesis of triangular gold nanoplates}, journal = {Colloids and Surfaces A-Physicochemical and Engineering Aspects}, volume = {443}, year = {2014}, month = {FEB}, pages = {149-155}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

A microfluidic platform for the continuous flow synthesis of triangular gold nanoplates with and without surfactants is developed. The temperature profile in the microchannel, residence time and composition have been studied to understand effect of these parameters on the yield of the triangular nanoplates and were optimized for obtaining maximum yield of triangles. The flow synthesis approach has been demonstrated where the Br- ions can be supplied to the reaction mixture either from the surfactant viz. Cetyl trimethylammonium bromide (CTAB) or even from HBr. Apart from the Br- ions, the temperature gradient at the inlet of the continuous flow reactor is one of the key parameter that affects the yield of the triangular nanoplates. Finally we establish that with a right combination of the controlling parameters abetter yield of the Au nanotriangles by flow methods can be achieved even in the absence of surfactant. (C) 2013 Elsevier B.V. All rights reserved.

}, keywords = {Au nanotriangles, Flow synthesis, microreactor, Nucleation kinetics, Surfactants}, issn = {0927-7757}, doi = {10.1016/j.colsurfa.2013.10.047}, author = {Kumar, D. V. Ravi and Kulkarni, A. A. and Bhagavatula L. V. Prasad} } @article { ISI:000331132300040, title = {MicroRNA156: a potential graft-transmissible microrna that modulates plant architecture and tuberization in solanum tuberosum ssp andigena}, journal = {Plant Physiology}, volume = {164}, number = {2}, year = {2014}, month = {FEB}, pages = {1011-1027}, publisher = {AMER SOC PLANT BIOLOGISTS}, address = {15501 MONONA DRIVE, ROCKVILLE, MD 20855 USA}, abstract = {

MicroRNA156 (miR156) functions in maintaining the juvenile phase in plants. However, the mobility of this microRNA has not been demonstrated. So far, only three microRNAs, miR399, miR395, and miR172, have been shown to be mobile. We demonstrate here that miR156 is a potential graft-transmissible signal that affects plant architecture and tuberization in potato (Solanum tuberosum). Under tuber-noninductive (long-day) conditions, miR156 shows higher abundance in leaves and stems, whereas an increase in abundance of miR156 has been observed in stolons under tuber-inductive (short-day) conditions, indicative of a photoperiodic control. Detection of miR156 in phloem cells of wild-type plants and mobility assays in heterografts suggest that miR156 is a graft-transmissible signal. This movement was correlated with changes in leaf morphology and longer trichomes in leaves. Overexpression of miR156 in potato caused a drastic phenotype resulting in altered plant architecture and reduced tuber yield. miR156 overexpression plants also exhibited altered levels of cytokinin and strigolactone along with increased levels of LONELY GUY1 and StCyclin D3.1 transcripts as compared with wild-type plants. RNA ligase-mediated rapid amplification of complementary DNA ends analysis validated SQUAMOSA PROMOTER BINDING-LIKE3 (StSPL3), StSPL6, StSPL9, StSPL13, and StLIGULELESS1 as targets of miR156. Gel-shift assays indicate the regulation of miR172 by miR156 through StSPL9. miR156-resistant SPL9 overexpression lines exhibited increased miR172 levels under a short-day photoperiod, supporting miR172 regulation via the miR156-SPL9 module. Overall, our results strongly suggest that miR156 is a phloem-mobile signal regulating potato development.

}, issn = {0032-0889}, doi = {10.1104/pp.113.230714}, author = {Bhogale, Sneha and Mahajan, Ameya S. and Natarajan, Bhavani and Rajabhoj, Mohit and Thulasiram, Hirekodathakallu V. and Banerjee, Anjan K.} } @article { ISI:000343016000001, title = {Microscopic hydration properties of the a beta(1-42) peptide monomer and the globular protein ubiquitin: a comparative molecular dynamics study}, journal = {Journal of Physical Chemistry B}, volume = {118}, number = {40}, year = {2014}, month = {OCT}, pages = {11591-11604}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Atomistic molecular dynamics simulations of eight selected conformations of a disordered protein amyloid beta (1-42) (A beta), and a globular protein, ubiquitin(UBQ), have been carried out in aqueous media at 310 K. Detailed analyses were carried out to compare the microscopic properties of water molecules present in the hydration layers of these systems. It is notices that irrespective of the conformational heterogeneity among the A beta monomers, water molecules hydrating UBQ. Importantly, the conformational heterogeneity of the A beta monomers has been found to affect the translational and rotational motions of hydration water molecules in a nonuniform manner. Detailed investigation of the timescale of hydrogen bond relaxations at the surface and their energetics revealed the possibility of heterogeneous confinement around different A beta conformations. The distribution of water density fluctuation around A beta conformations are broader compared density fluctuation among the A beta monomers suggests that the structural propensities could affect the peptides effective surface hydrophobicity.

}, issn = {1520-6106}, doi = {10.1021/jp505629q}, author = {Jose, Jaya C. and Khatua, Prabir and Bansal, Nupur and Sengupta, Neelanjana and Bandyopadhyay, Sanjoy} } @article { ISI:000343673200022, title = {Mitigating the cytotoxicity of graphene quantum dots and enhancing their applications in bioimaging and drug delivery}, journal = {ACS Macro Letters}, volume = {3}, number = {10}, year = {2014}, month = {OCT}, pages = {1064-1068}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Despite the promising photophysical properties of fluorescent graphene quantum dots (GQDs), their cellular toxicity needs to be addressed before their full potential could be completely realized in biomedicine. A simple method for mitigating the toxicity of GQDs by embedding them in PEG matrix is reported here. The enhanced biocompatibility of polymer modified, P-GQDs, is attributed to reduced reactive oxygen species generation, as measured by an intracellular ROS assay. We also demonstrate the enhanced loading and efficient intracellular delivery of therapeutics by P-GQDs.

}, issn = {2161-1653}, doi = {10.1021/mz500479k}, author = {Chandra, Anil and Deshpande, Sonal and Shinde, Dhanraj B. and Pillai, Vijayamohanan K. and Singh, Neetu} } @article { ISI:000339628400017, title = {Model atomistic protrusions favouring the ordering and retention of water}, journal = {Physical Chemistry Chemical Physics}, volume = {16}, number = {30}, year = {2014}, month = {JUN}, pages = {15856-15865}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

The ordering of water molecules near model linear atomistic protrusions is studied using classical molecular dynamics simulations. The protrusions are made up of Lennard-Jones particles of hydrophobic and hydrophilic blocks. Simulations are performed at a range of temperatures and pressures, keeping the position of the protrusions fixed. At different temperatures and pressures, the ordering and residence time of water molecules is enhanced on the surface of the hydrophilic block. Detailed analysis of the systems shows that the surface region is potentially the most energetically favorable for water molecules, which is consistent with the tetrahedral ordering of water molecules. A competition between energetics and structuring is observed from residence time calculations.

}, issn = {1463-9076}, doi = {10.1039/c4cp00094c}, author = {Pandey, Prithvi Raj and Roy, Sudip} } @article { ISI:000340330500055, title = {Modeling chain-end scission using the fixed pivot technique}, journal = {Chemical Engineering Science}, volume = {116}, year = {2014}, month = {SEP}, pages = {601-610}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

Chain-end scission of polymer molecules is the breakage of a fixed-size oligomer or monomer from either end of the macromolecule. A common example is the generation of the glucose monomer from the hydrolysis of starch by glucoamylase. Modeling the dynamics of chain-end scission from first principles by considering each molecular size is challenging due to the large number of differential equations to be solved. The Population Balance Modeling (PBM) is a helpful framework as it could be formulated to lump a few molecular sizes together. However, it is then not obvious how to accurately account for the temporal evolution of the low molecular weight species, which is often of the greatest industrial interest. Here, the Fixed Pivot (FP) technique - one of the methods to solve PBM equations was appropriately modified to address this difficulty. By treating the lower molecular size range as a discrete domain in conjunction with a continuous domain in the upper ranges, the modified FP technique not only retains its original strengths, but also captures accurately the distribution of oligomers including the monomer. The results, which were obtained at a fraction of computational expense, benchmarked very well against the exact solutions for a polymer with a broad size distribution at different Degrees of Polymerization up to similar to O(10(5)). To facilitate wider adoption, guidelines on choice of pivots and observations of the performance of the modified FP technique are also deliberated. (C) 2014 Elsevier Ltd. All rights reserved.

}, keywords = {Chain-end scission, Fixed Pivot, Polymers, Population balance}, issn = {0009-2509}, doi = {10.1016/j.ces.2014.05.035}, author = {Ho, Yong Kuen and Doshi, Pankaj and Yeoh, Hak Koon and Ngoh, Gek Cheng} } @article { ISI:000339807200033, title = {Modeling gating charge and voltage changes in response to charge separation in membrane proteins}, journal = {Proceedings of the National Academy of Sciences of the United States of America}, volume = {111}, number = {31}, year = {2014}, month = {AUG}, pages = {11353-11358}, publisher = {NATL ACAD SCIENCES}, address = {2101 CONSTITUTION AVE NW, WASHINGTON, DC 20418 USA}, abstract = {

Measurements of voltage changes in response to charge separation within membrane proteins can offer fundamental information on mechanisms of charge transport and displacement processes. A recent example is provided by studies of cytochrome c oxidase. However, the interpretation of the observed voltage changes in terms of the number of charge equivalents and transfer distances is far from being trivial or unique. Using continuum approaches to describe the voltage generation may involve significant uncertainties and reliable microscopic simulations are not yet available. Here, we attempt to solve this problem by using a coarse-grained model of membrane proteins, which includes an explicit description of the membrane, the electrolytes, and the electrodes. The model evaluates the gating charges and the electrode potentials (c.f. measured voltage) upon charge transfer within the protein. The accuracy of the model is evaluated by a comparison of measured voltage changes associated with electron and proton transfer in bacterial photosynthetic reaction centers to those calculated using our coarse-grained model. The calculations reproduce the experimental observations and thus indicate that the method is of general use. Interestingly, it is found that charge-separation processes with different spatial directions (but the same distance perpendicular to the membrane) can give similar observed voltage changes, which indicates that caution should be exercised when using simplified interpretation of the relationship between charge displacement and voltage changes.

}, keywords = {bacterial reaction center, electrogenicity, membrane potential, proton/electron transfer}, issn = {0027-8424}, doi = {10.1073/pnas.1411573111}, author = {Kim, Ilsoo and Chakrabarty, Suman and Brzezinski, Peter and Warshel, Arieh} } @article { ISI:000346168600001, title = {Modification of crystal anisotropy and enhancement of magnetic moment of Co-doped SnO2 thin films annealed under magnetic field}, journal = {Nanoscale Research Letters}, volume = {9}, year = {2014}, month = {NOV}, pages = {635}, publisher = {SPRINGER}, address = {233 SPRING ST, NEW YORK, NY 10013 USA}, abstract = {

Co-doped SnO2 thin films were grown by sputtering technique on SiO2/Si(001) substrates at room temperature, and then, thermal treatments with and without an applied magnetic field (H-TT) were performed in vacuum at 600 degrees C for 20 min. H-TT was applied parallel and perpendicular to the substrate surface. Magnetic M(H) measurements reveal the coexistence of a strong antiferromagnetic (AFM) signal and a ferromagnetic (FM) component. The AFM component has a N,el temperature higher than room temperature, the spin axis lies parallel to the substrate surface, and the highest magnetic moment m =7 mu(B)/Co at. is obtained when H-TT is applied parallel to the substrate surface. Our results show an enhancement of FM moment per Co+2 from 0.06 to 0.42 mu(B)/Co at. for the sample on which H-TT was applied perpendicular to the surface. The FM order is attributed to the coupling of Co+2 ions through electrons trapped at the site of oxygen vacancies, as described by the bound magnetic polaron model. Our results suggest that FM order is aligned along [101] direction of Co-doped SnO2 nanocrystals, which is proposed to be the easy magnetization axis.

}, keywords = {Antiferromagnetism, Crystal anisotropy, Diluted magnetic oxide, Ferromagnetism, Magnetic anisotropy, Magnetic moment, Spin axis, thin film}, issn = {1556-276X}, doi = {10.1186/1556-276X-9-635}, author = {Loya-Mancilla, Sagrario M. and Poddar, Pankaj and Das, Raja and Ponce, Hilda E. Esparza and Templeton-Olivares, Ivan L. and Solis-Canto, Oscar O. and Ornelas-Gutierrez, Carlos E. and Espinosa-Magaa, Francisco and Olive-Mendez, Sion F.} } @article { ISI:000337974900017, title = {Modulation of reaction kinetics for the tuneable synthesis of gold nanoparticles and quantum clusters: application of gold quantum clusters as {\textquoteleft}{\textquoteleft}turn-off{\textquoteright}{\textquoteright} sensing probe for Sn4+ ions}, journal = {ChemPlusChem}, volume = {79}, number = {1}, year = {2014}, month = {JAN}, pages = {134-142}, publisher = {WILEY-V C H VERLAG GMBH}, address = {BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY}, abstract = {

The syntheses of gold nanoparticles (Au NPs) and gold quantum clusters (Au QCs) that employ cefadroxil (CFX; an antibiotic) as both reducing and capping agents are reported. The HAuCl4/CFX concentration, temperature, and pH are crucial factors in the modulation of the nucleation and growth kinetics of the reaction, and consequently, in guiding the size and morphology of as-synthesized Au NPs. Interesting results are observed if the reaction is performed under different pH conditions. TEM analysis of the Au NPs synthesized at pH 6 shows an average particle size of approximately 2 nm along with a relatively smaller population of bigger NPs (up to 6 nm). The Au QCs were isolated by high-speed centrifugation and showed fluorescence at lambda approximate to 460 nm. Furthermore, the as-synthesized Au QCs were applied as sensor for Sn4+ ions on the basis of an aggregation-induced fluorescence quenching mechanism. These Au QCs offer acceptable sensitivity, high selectivity, and a limit of detection of approximately 10 mm for the determination of Sn4+ ions.

}, issn = {2192-6506}, doi = {10.1002/cplu.201300319}, author = {Khandelwal, Puneet and Singh, Dheeraj K. and Sadhu, Subha and Poddar, Pankaj} } @article { ISI:000333567300064, title = {MOF-derived crumpled-sheet-assembled perforated carbon cuboids as highly effective cathode active materials for ultra-high energy density Li-ion hybrid electrochemical capacitors (Li-HECs)}, journal = {Nanoscale}, volume = {6}, number = {8}, year = {2014}, month = {FEB}, pages = {4387-4394}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Lithium ion hybrid capacitors (Li-HECs) have attracted significant attention for use in next generation advanced energy storage technologies to satisfy the demand of both high power density as well as energy density. Herein we demonstrate the use of very high surface area 3D carbon cuboids synthesized from a metal-organic framework (MOF) as a cathode material with Li4Ti5O12 as the anode for high performance Li-HECs. The energy density of the cell is similar to 65 W h kg(-1) which is significantly higher than that achievable with commercially available activated carbon (similar to 36 W h kg(-1)) and a symmetric supercapacitor based on the same MOF-derived carbon (MOF-DC similar to 20 W h kg(-1)). The MOF-DC/Li4Ti5O12 Li-HEC assembly also shows good cyclic performance with similar to 82\% of the initial value (similar to 25 W h kg(-1)) retained after 10 000 galvanostatic cycles under high rate cyclic conditions. This result clearly indicates that MOF-DC is a very promising candidate for future P-HEVs in a Li-HEC configuration.

}, issn = {2040-3364}, doi = {10.1039/c4nr00025k}, author = {Banerjee, Abhik and Upadhyay, Kush Kumar and Puthusseri, Dhanya and Aravindan, Vanchiappan and Madhavi, Srinivasan and Ogale, Satishchandra} } @article { ISI:000338283000052, title = {Molecular cloning and characterization of genistein 4{\textquoteright}-O-glucoside specific glycosyltransferase from Bacopa monniera}, journal = {Molecular Biology Reports}, volume = {41}, number = {7}, year = {2014}, month = {JUL}, pages = {4675-4688}, publisher = {SPRINGER}, address = {VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS}, abstract = {

Health related benefits of isoflavones such as genistein are well known. Glycosylation of genistein yields different glycosides like genistein 7-O-glycoside (genistin) and genistein 4{\textquoteright}-O-glycoside (sophoricoside). This is the first report on isolation, cloning and functional characterization of a glycosyltransferase specific for genistein 4{\textquoteright}-O-glucoside from Bacopa monniera, an important Indian medicinal herb. The glycosyltransferase from B. monniera (UGT74W1) showed 49 \% identity at amino acid level with the glycosyltransferases from Lycium barbarum. The UGT74W1 sequence contained all the conserved motifs present in plant glycosyltransferases. UGT74W1 was cloned in pET-30b (+) expression vector and transformed into E. coli. The molecular mass of over expressed protein was found to be around 52 kDa. Functional characterization of the enzyme was performed using different substrates. Product analysis was done using LC-MS and HPLC, which confirmed its specificity for genistein 4{\textquoteright}-O-glucoside. Immuno-localization studies of the UGT74W1 showed its localization in the vascular bundle. Spatio-temporal expression studies under normal and stressed conditions were also performed. The control B. monniera plant showed maximum expression of UGT74W1 in leaves followed by roots and stem. Salicylic acid treatment causes almost tenfold increase in UGT74W1 expression in roots, while leaves and stem showed decrease in expression. Since salicylic acid is generated at the time of injury or wound caused by pathogens, this increase in UGT74W1 expression under salicylic acid stress might point towards its role in defense mechanism.

}, keywords = {Bacopa monniera, Expression analysis, Glycosyltransferase, Immuno-localization, Plant secondary product glycosyltransferase motif}, issn = {0301-4851}, doi = {10.1007/s11033-014-3338-8}, author = {Ruby and Kumar, R. J. Santosh and Vishwakarma, Rishi K. and Singh, Somesh and Khan, Bashir Mohammad} } @article { ISI:000346656700045, title = {Molecular Insights into the dynamics of pharmacogenetically important N-terminal variants of the human beta(2)-adrenergic receptor}, journal = {Plos Computational Biology}, volume = {10}, number = {12}, year = {2014}, month = {DEC}, pages = {e1004006}, publisher = {PUBLIC LIBRARY SCIENCE}, address = {1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA}, abstract = {

The human beta(2)-adrenergic receptor (beta(2)AR), a member of the G-protein coupled receptor (GPCR) family, is expressed in bronchial smooth muscle cells. Upon activation by agonists, beta(2)AR causes bronchodilation and relief in asthma patients. The N-terminal polymorphism of beta(2)AR at the 16th position, Arg16Gly, has warranted a lot of attention since it is linked to variations in response to albuterol (agonist) treatment. Although the beta(2)AR is one of the well-studied GPCRs, the N-terminus which harbors this mutation, is absent in all available experimental structures. The goal of this work was to study the molecular level differences between the N-terminal variants using structural modeling and atomistic molecular dynamics simulations. Our simulations reveal that the N-terminal region of the Arg variant shows greater dynamics than the Gly variant, leading to differential placement. Further, the position and dynamics of the N-terminal region, further, affects the ligand binding-site accessibility. Interestingly, long-range effects are also seen at the ligand binding site, which is marginally larger in the Gly as compared to the Arg variant resulting in the preferential docking of albuterol to the Gly variant. This study thus reveals key differences between the variants providing a molecular framework towards understanding the variable drug response in asthma patients.

}, issn = {1553-734X}, doi = {10.1371/journal.pcbi.1004006}, author = {Shahane, Ganesh and Parsania, Chirag and Sengupta, Durba and Joshi, Manali} } @article { ISI:000342687200060, title = {Molecular investigations of protriptyline as a multi-target directed ligand in alzheimer{\textquoteright}s disease}, journal = {Plos One}, volume = {9}, number = {8}, year = {2014}, month = {AUG}, pages = {e105196}, publisher = {PUBLIC LIBRARY SCIENCE}, address = {1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA}, abstract = {

Alzheimer{\textquoteright}s disease (AD) is a complex neurodegenerative disorder involving multiple cellular and molecular processes. The discovery of drug molecules capable of targeting multiple factors involved in AD pathogenesis would greatly facilitate in improving therapeutic strategies. The repositioning of existing non-toxic drugs could dramatically reduce the time and costs involved in developmental and clinical trial stages. In this study, preliminary screening of 140 FDA approved nervous system drugs by docking suggested the viability of the tricyclic group of antidepressants against three major AD targets, viz. Acetylcholinesterase (AChE), beta-secretase (BACE-1), and amyloid beta (A beta) aggregation, with one member, protriptyline, showing highest inhibitory activity. Detailed biophysical assays, together with isothermal calorimetry, fluorescence quenching experiments, kinetic studies and atomic force microscopy established the strong inhibitory activity of protriptyline against all three major targets. The molecular basis of inhibition was supported with comprehensive molecular dynamics simulations. Further, the drug inhibited glycation induced amyloid aggregation, another important causal factor in AD progression. This study has led to the discovery of protriptyline as a potent multi target directed ligand and established its viability as a promising candidate for AD treatment.

}, issn = {1932-6203}, doi = {10.1371/journal.pone.0105196}, author = {Bansode, Sneha B. and Jana, Asis K. and Batkulwar, Kedar B. and Warkad, Shrikant D. and Joshi, Rakesh S. and Sengupta, Neelanjana and Kulkarni, Mahesh J.} } @article { ISI:000347596700001, title = {Molecular recognition pattern of cytotoxic alkaloid vinblastine with multiple targets}, journal = {Journal of Molecular Graphics \& Modelling}, volume = {54}, year = {2014}, month = {NOV}, pages = {1-9}, publisher = {ELSEVIER SCIENCE INC}, address = {360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA}, abstract = {

Vinblastine (VLB), a cytotoxic alkaloid is used extensively against various cancer types and the crystal structure of its tubulin complex is already known. Multitarget affinity of vinblastine has been investigated and the nature of binding with biological receptors namely, duplex DNA and Human serum albumin (HSA) has been compared to the binding characteristics of its known complex with natural high affinity receptor tubulin using molecular docking and QM-MM calculations. VLB is found to interact with DNA as well as HSA protein, though, with weaker affinity as compared to tubulin. Analysis of various docked complexes revealed that the H-bonds and cation-pi bonds do not have significant contribution to the binding interactions and despite its large size, VLB remains in relaxed conformation and fits in the hydrophobic regions on the receptors. (C) 2014 Elsevier Inc. All rights reserved.

}, keywords = {Drug-DNA interactions, Drug-protein binding, Human serum albumin, Molecular docking, Multitarget affinity, QM-MM calculation, Vinblastine}, issn = {1093-3263}, doi = {10.1016/j.jmgm.2014.09.001}, author = {Pandya, Prateek and Agarwal, Lokesh Kr and Gupta, Neelima and Pal, Sourav} } @article { ISI:000331157500011, title = {Molecular structures and biological evaluation of 2-chloro-3-(n-alkylamino)-1,4-napthoquinone derivatives as potent antifungal agents}, journal = {Journal of Molecular Structure}, volume = {1059}, year = {2014}, month = {FEB}, pages = {68-74}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Derivatives of 2-chloro-3-(n-alkylamino)-1,4-naphthoquinone (1-alkyl: methyl; L-1, ethyl; L-2, propyl; L-3 and butyl; L-4) have been synthesized and characterized by elemental analysis, FT-IR, H-1 NMR, UV-visible spectroscopy, LC-MS and single crystal X-ray diffraction studies. Antifungal activity of L-1 to L-4 has been evaluated against Candida tropicalis, Candida albicans and Cladosporium herbarum. The intramolecular hydrogen bonding affects the N-H vibrational frequency in L-2 (3273 cm(-1)). The single crystal X-ray structure reveal that L-1 and L-3 crystallizes in triclinic P-1, whereas L-2 crystallizes in orthorhombic Pca2(1), space group. An extensive intra and intermolecular hydrogen bonding interactions were observed in L-1 to L-3 which leads to molecular association. Intramolecular N-H center dot center dot center dot O hydrogen bonding were observed in L-1 to L-3. Moreover pi-pi stacking interactions were observed between the quinonoid rings of L-1 and L-3, however no such interactions were observed in L-2. An electrochemical study showed molecular association of L-1 to L-4 in DMSO solution. Compounds L-1 to L-4 were found to be potent antifungal agents against all the three strains, especially against C. tropicalis. Amongst these promising antifungal candidates, L-1 showed better activity compared to the clinically administered antifungal drug Amphotericin B and Nitrofurantoin with MIC = 1.25 mu g ml(-1) and MIC = 0.025 mu g ml(-1) respectively against C. albicans. Structure and activity relationship (SAR) study suggest a LogP value of similar to 2.0 and the cyclic voltammetry studies reveals additional chemical processes for L-1, which exhibits maximum activity against all fungal strains. (C) 2013 Elsevier B.V. All rights reserved.

}, keywords = {Aminonaphthoquinone, Antifungal activity, LogP, Naphthosemiquinone, pi-pi stacking}, issn = {0022-2860}, doi = {10.1016/j.molstruc.2013.11.029}, author = {Pawar, Omkar and Patekar, Ashwini and Khan, Ayesha A. and Kathawate, Laxmi and Haram, Santosh K. and Markad, Ganesh and Puranik, Vedavati G. and Salunke-Gawali, Sunita} } @article { ISI:000344470100036, title = {Molybdenum(VI) dioxo complexes for the epoxidation of allylic alcohols and olefins}, journal = {Journal of Organometallic Chemistry}, volume = {772}, year = {2014}, month = {DEC}, pages = {271-279}, publisher = {ELSEVIER SCIENCE SA}, address = {PO BOX 564, 1001 LAUSANNE, SWITZERLAND}, abstract = {

Several molybdenum(VI) dioxo complexes have been investigated as catalyst precursors for allylic alcohol epoxidation using mainly hydrogen peroxide as oxidant. All catalysts proved to be efficient and selective for the epoxidation of allylic alcohols provided the olefins were rather electron rich. Indeed, electron poor substrates could be converted selectively into the corresponding unsaturated aldehydes. A chiral dioxomolybdenum complex based on an optically pure tridentate Schiff base ligand was synthesized and characterized. Though that complex provided an efficient epoxidation catalyst for allylic alcohols and olefins, no chiral induction was observed. During the X-ray diffraction analysis, the cooling at 100 K led to the appearance of super-lattice reflections on diffraction patterns reflecting an ordering of the structure. Instead of one organometallic species observed at 298 K, three similar complexes of the same molecular structure could be observed in the asymmetric unit at 100 K. (C) 2014 Elsevier B.V. All rights reserved.

}, keywords = {Allylic alcohol, epoxidation, Molybdenum, Oxidation, Peroxide}, issn = {0022-328X}, doi = {10.1016/j.jorganchem.2014.09.029}, author = {Pandhare, Swati L. and Jadhao, Rajesh R. and Puranik, Vedavati G. and Joshi, Pranaya V. and Capet, Frederic and Dongare, Mohan K. and Shubhangi B. Umbarkar and Michon, Christophe and Agbossou-Niedercorn, Francine} } @article { ISI:000330018400013, title = {Monitoring cellular uptake and cytotoxicity of copper(II) complex using a fluorescent anthracene thiosemicarbazone ligand}, journal = {Bioconjugate Chemistry}, volume = {25}, number = {1}, year = {2014}, month = {JAN}, pages = {102-114}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

The thiosemicarbazone derivative of anthracene (ATSC, anthracene thiosemicarbazone I) and its copper(II) complex (CuATSC, 2) were synthesized and characterized by spectroscopic, electrochemical, and crystallographic techniques. Interaction of 1 and 2 with calf thymus (CT) DNA was explored using absorption and emission spectral methods, and viscosity measurements reveal a partial-intercalation binding mode. Their protein binding ability was monitored by the quenching of tryptophan emission using bovine serum albumin (BSA) as a model protein. Furthermore, their cellular uptake, in vitro cytotoxicity testing on the HeLa cell line, and flow cytometric analysis were carried out to ascertain the mode of cell death. Cell cycle analysis indicated that 1 and 2 cause cell cycle arrest in sub-G1 phase.

}, issn = {1043-1802}, doi = {10.1021/bc400385d}, author = {Kate, Anup N. and Kumbhar, Anupa A. and Khan, Ayesha A. and Joshi, Pranaya V. and Puranik, Vedavati G.} } @article { ISI:000332059600003, title = {Morphological effects of G-quadruplex stabilization using a small molecule in zebrafish}, journal = {Biochemistry}, volume = {53}, number = {7}, year = {2014}, month = {FEB}, pages = {1117-1124}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Zebrafish (Danio rerio) embryos are transparent and advantageous for studying early developmental changes due to ex utero development, making them an appropriate model for studying gene expression changes as a result of molecular targeting. Zebrafish embryos were injected with a previously reported G-quadruplex selective ligand, and the phenotypic changes were recorded. We report marked discrepancies in the development of intersegmental vessels. In silico analysis determined that the putative G-quadruplex motif occur in the upstream promoter region of the Cdh5 (N-cadherin) gene. A real-time polymerase chain reaction-based investigation indicated that in zebrafish, CDH-2 (ZN-cad) was significantly downregulated in the ligand-treated embryos. Biophysical characterization of the interaction of the ligand with the G-quadruplex motif found in this promoter yielded strong binding and stabilization of the G-quadruplex with this ligand. Hence, we report for the first time the phenotypic impact of G-quadruplex targeting with a ligand in a vertebrate organism. This study has unveiled not only G-quadruplex targeting in non-human animal species but also the potential that G-quadruplexes can provide a ready tool for understanding the phenotypic effects of targeting certain important genes involved in differentiation and developmental processes in a living eukaryotic organism.

}, issn = {0006-2960}, doi = {10.1021/bi4009352}, author = {Agarwal, Tani and Lalwani, Mukesh Kumar and Kumar, Santosh and Roy, Saumya and Chakraborty, Tushar Kanti and Sivasubbu, Sridhar and Maiti, Souvik} } @article { ISI:000209665200041, title = {MoS2 nanoparticles and h-BN nanosheets from direct exfoliation of bulk powder: one-step synthesis method}, journal = {Materials Research Express}, volume = {1}, number = {3}, year = {2014}, month = {SEP}, pages = {035038}, publisher = {IOP PUBLISHING LTD}, address = {TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND}, abstract = {

We report facile synthesis of MoS2 nanoparticles and h-BN nanosheets using ultrasonication method in suitable solvents such as N-Methyl-2-pyrrolidone and ethylene glycol, respectively. The average size of MoS2 nanoparticles observed from TEM analysis were 4-5 nm and about a few hundreds of nm for h-BN nanosheets. Raman spectroscopy carried out on nanoparticle samples confirms the formation of MoS2 nanoparticles and h-BN nanosheets. UV-vis absorption and photoluminescence (PL) measurements carried out on the products show typical absorption and luminescence spectra of MoS2 and h-BN. Further, we attempted to decorate gold nanoparticles on nanosheets of MoS2 and h-BN which show subsequent change in Raman spectra due to charge transfer interaction.

}, keywords = {h-BN, MoS2, Nanoparticles, nanosheets, Optical properties}, issn = {2053-1591}, doi = {10.1088/2053-1591/1/3/035038}, author = {Thripuranthaka, M. and Rout, Chandra Sekhar and Late, Dattatray J.} } @article { ISI:000337652700002, title = {Mucor hiemalis mediated 14 alpha-hydroxylation on steroids: In vivo and in vitro investigations of 14 alpha-hydroxylase activity}, journal = {Steroids}, volume = {85}, year = {2014}, month = {JUL}, pages = {6-12}, publisher = {ELSEVIER SCIENCE INC}, address = {360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA}, abstract = {

Transformation of testosterone and progesterone into synthetically challenging 14 alpha-hydroxy derivatives was achieved by using fungal strain Mucor hiemalis. Prolonged incubation led to the formation of corresponding 6 beta/7 alpha,14 alpha-dihydroxy metabolites. The position and stereochemistry of newly introduced hydroxyl group was determined by detailed spectroscopic analyses. The time course experiment indicated that fungal strain initiated transformation by hydroxylation at 14 alpha-position followed by at 6 beta- or 7 alpha-positions. Studies using cell-free extracts suggest that the 14 alpha-hydroxylase activity is NADPH dependent and belongs to the cytochrome P450 family. (C) 2014 Elsevier Inc. All rights reserved.

}, keywords = {14 alpha-Hydroxylase, Biotransformation, Mucor hiemalis, Progesterone, Testosterone}, issn = {0039-128X}, doi = {10.1016/j.steroids.2014.04.002}, author = {Kolet, Swati P. and Haldar, Saikat and Niloferjahan, Siddiqui and Thulasiram, Hirekodathakallu V.} } @article { ISI:000341359000029, title = {Multicomponent reactions involving phosphines, arynes and aldehydes}, journal = {Chemical Communications}, volume = {50}, number = {77}, year = {2014}, month = {AUG}, pages = {11389-11392}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Although nucleophilic phosphine-catalysis is a powerful tool for the construction of various carbocycles and heterocycles, the reactions in which phosphines are incorporated into the final product are rare, and the reports on phosphine addition to highly electrophilic arynes are scarce. Herein, we report the phosphine triggered multicomponent reaction of arynes and aldehydes, which takes place via the formal [3+2] cycloaddition of an initially generated 1,3-phosphonium zwitterion from phosphines and arynes with aldehydes. The reaction resulted in the formation of a diverse range of stable pentacovalent phosphoranes in good yields based on the benzooxaphosphole system.

}, issn = {1359-7345}, doi = {10.1039/c4cc05420b}, author = {Bhunia, Anup and Kaicharla, Trinadh and Porwal, Digvijay and Gonnade, Rajesh G. and Biju, Akkattu T.} } @article { ISI:000335924100043, title = {Multifunctional and robust covalent organic framework-nanoparticle hybrids}, journal = {Journal of Materials Chemistry A}, volume = {2}, number = {21}, year = {2014}, month = {MAR}, pages = {7944-7952}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Highly dispersed Pd(0) nanoparticles were successfully immobilized into a stable, crystalline and porous covalent organic framework (COF), TpPa-1, by a solution infiltration method using NABH(4) as a reducing agent. High resolution and dark field TEM images confirmed the uniform loading of the Pd(0) nanoparticles into the TpPa-1 matrix without aggregation. This hybrid material exhibited excellent catalytic activity towards the Cu free Sonogashira, Heck and sequential one pot Heck-Sonogashira cross-coupling reactions under basic conditions, and with superior performance compared to commercially available Pd supported on activated charcoal (i.e., 1, 5 and 10 wt\%). Additionally, the precursor Pd(II)-doped COF also displayed competitive catalytic activity for the intramolecular oxidative biaryl synthesis under acidic conditions. Both catalysts were found to be highly stable under the reaction conditions showing negligible metal leaching, non-sintering behavior, and good recyclability. To the best of our knowledge, the organic support used in this work, TpPa-1, constitutes the first COF matrix that can hold both Pd(0) nanoparticles and Pd(II) complex without aggregation for catalytic purposes under both highly acidic and basic conditions.

}, issn = {2050-7488}, doi = {10.1039/c4ta00284a}, author = {Pachfule, Pradip and Panda, Manas K. and Kandambeth, Sharath and Shivaprasad, S. M. and Diaz, David Diaz and Banerjee, Rahul} } @article { ISI:000347693200012, title = {Multiple novel promoter-architectures revealed by decoding the hidden heterogeneity within the genome}, journal = {Nucleic Acids Research}, volume = {42}, number = {20}, year = {2014}, month = {NOV}, pages = {12388-12403}, publisher = {OXFORD UNIV PRESS}, address = {GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND}, abstract = {

An important question in biology is how different promoter-architectures contribute to the diversity in regulation of transcription initiation. A step forward has been the production of genome-wide maps of transcription start sites (TSSs) using high-throughput sequencing. However, the subsequent step of characterizing promoters and their functions is still largely done on the basis of previously established promoter-elements like the TATA-box in eukaryotes or the -10 box in bacteria. Unfortunately, a majority of promoters and their activities cannot be explained by these few elements. Traditional motif discovery methods that identify novel elements also fail here, because TSS neighborhoods are often highly heterogeneous containing no overrepresented motif. We present a new, organism-independent method that explicitly models this heterogeneity while unraveling different promoter-architectures. For example, in five bacteria, we detect the presence of a pyrimidine preceding the TSS under very specific circumstances. In tuberculosis, we show for the first time that the spacing between the bacterial 10-motif and TSS is utilized by the pathogen for dynamic gene-regulation. In eukaryotes, we identify several new elements that are important for development. Identified promoter-architectures show differential patterns of evolution, chromatin structure and TSS spread, suggesting distinct regulatory functions. This work highlights the importance of characterizing heterogeneity within high-throughput genomic data rather than analyzing average patterns of nucleotide composition.

}, issn = {0305-1048}, doi = {10.1093/nar/gku924}, author = {Narlikar, Leelavati} } @article { ISI:000328260200011, title = {Multi-walled CNT-induced phase behaviour of poly(vinylidene fluoride) and its electro-mechanical properties}, journal = {Journal of Materials Science}, volume = {49}, number = {1}, year = {2014}, month = {JAN}, pages = {103-113}, publisher = {SPRINGER}, address = {233 SPRING ST, NEW YORK, NY 10013 USA}, abstract = {

A simple two-step process was used to disperse acid functionalizedmulti-walled carbon nanotubes (CNTs) in poly(vinylidene fluoride) (PVDF). While the neat solvent-cast PVDF showed coexistence of alpha- and beta-phases; the composite films exhibited only beta-phase crystals. Further studies on the crystalline behaviour, using differential scanning calorimetry and small-angle X-ray scattering techniques showed an increase in the percentage of crystalline phase with CNT. The network formed by CNTs in the matrix reduced the macroscopic electrical resistivity of composite films. The dielectric constant increased with CNT loading. Further, these composites were investigated for its electromagnetic wave absorbance (EWA) and strain sensing properties. The EWA properties were studied in the X-band (6-12 GHz) region. A maximum of similar to 37 dB reflectivity loss at similar to 9.0 GHz was obtained in a similar to 25 mu m thick PVDF film containing only 0.25 wt\% of functionalized CNT. Preliminary studies showed a systematic change in electrical resistance by the application of dynamic bending strain in nanocomposite film. The film also showed a significant improvement in mechanical stiffness owing to efficient stress transfer from matrix to filler, the property desirable for a good strain sensor. In view of the unique combination of EWA and electro-mechanical properties, the nanocomposite films are expected to serve as a multifunctional material for strain sensing in health monitoring as well as in radar absorption.

}, issn = {0022-2461}, doi = {10.1007/s10853-013-7681-2}, author = {Rath, Sangram K. and Dubey, Sachin and Kumar, G. Sudheer and Kumar, Sanjay and Patra, A. K. and Bahadur, Jitendra and Singh, A. K. and Harikrishnan, G. and Patro, T. Umasankar} } @article { ISI:000344880800003, title = {Myo-Inositol 1,3-acetals as early intermediates during the synthesis of cyclitol derivatives}, journal = {Carbohydrate Research}, volume = {399}, year = {2014}, month = {NOV}, pages = {8-14}, publisher = {ELSEVIER SCI LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND}, abstract = {

Synthetic sequences starting from commercially available myo-inositol necessarily involve protection-deprotection strategies of its six hydroxyl groups. Several strategies have been developed/attempted over the last several decades leading to the synthesis of naturally occurring phosphoinositols, their analogs, and cyclitol derivatives. Of late, myo-inositol 1,3-acetals, which can be obtained by the reductive cleavage of myo-inositol orthoesters have emerged as early intermediates for the synthesis of phosphorylated and other inositol derivatives. This mini-review is an attempt to illustrate the economy and convenience of using myo-inositol 1,3-acetals as early intermediates during syntheses from myo-inositol. (C) 2014 Elsevier Ltd. All rights reserved.

}, keywords = {Acetal, Cyclitol, Inositol, Protecting group, Signal transduction}, issn = {0008-6215}, doi = {10.1016/j.carres.2014.08.010}, author = {Gurale, Bharat P. and Sardessai, Richa S. and Shashidhar, Mysore S.} } @article {45885, title = {Magnetic and magnetostrictive properties of aluminium substituted cobalt ferrite synthesized by citrate-gel method}, journal = {Journal Of Materials Science}, volume = {50}, year = {2015}, month = {OCT}, pages = {6510-6517}, type = {Article}, abstract = {

Structural, magnetic and magnetostrictive properties of sintered aluminium-substituted cobalt ferrite, CoAlxFe2-xO4 (x = 0.0, 0.1, 0.20, 0.30), derived from nanosized powders synthesized by a citrate-gel method, have been investigated. The sample with x = 0.1 is found to exhibit higher maximum magnetostriction strain at relatively lower magnetic fields (230 ppm at 286 kA/m) than that obtained for the unsubstituted cobalt ferrite (217 ppm, at 446 kA/m). All the Al-substituted compositions show larger strain sensitivity (d lambda/dH) at low magnetic fields compared to that for the unsubstituted cobalt ferrite. The variation of the magnetostriction coefficient as well as the strain sensitivity with Al content is likely to be due to the changes in the cation distribution in the tetrahedral and octahedral sites of the spinel lattice along with the associated changes in the magnetocrystalline anisotropy. The magnetostriction coefficient of x = 0.1 could be further enhanced to 306 ppm (at 220 kA/m) after a magnetic field annealing at 300 degrees C. A very high strain sensitivity of 4.5 x 10(-9) m/A is obtained for the magnetically annealed sample, larger than that reported for any substituted cobalt ferrite samples. The combination of high magnetostriction coefficient and strain sensitivity is suitable for device applications.

}, issn = {0022-2461}, doi = {10.1007/s10853-015-9211-x}, author = {Anantharamaiah, P. N. and Joy, P. A.} } @article { ISI:000351137600009, title = {Male biased gene flow in banana pseudostem weevil (Odoiporus longicollis Oliver) as revealed by analysis of the COI-tRNA(Leu) COII region}, journal = {Genetica}, volume = {143}, number = {1}, year = {2015}, month = {FEB}, pages = {85-92}, publisher = {SPRINGER}, address = {VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS}, abstract = {

The genetic diversity amongst thirty weevils representing six Indian populations of banana pseudostem weevil i.e. Odoiporus longicollis (Oliver) was estimated by sequence analysis of the partial COI-tRNA(Leu)-COII region. The sequences exhibited AT bias typical of insect mitochondrial DNA which was highest in the first codon position of COI and in the third codon position of COII. There was no phylogeographic distribution of the populations. The Fu and Li{\textquoteright}s D and F tests were non-significant for this mitochondrial region. No Wolbachia infection was detected in any of the populations. The genetic differentiation amongst the populations was highly significant (p \< 0.001; chi(2) = 123.333; df = 75), suggesting restricted gene flow between the populations. This result did not correlate with that obtained with nuclear rDNA markers i.e. ITS1 and ITS2, suggesting a male biased gene flow between the populations.

}, keywords = {Banana pseudostem weevil, COI-tRNA(Leu) -COII, Genetic differentiation, Male biased gene flow, Odoiporus longicollis (Oliver)}, issn = {0016-6707}, doi = {10.1007/s10709-015-9817-6}, author = {Shankar, Pallavi and Kulkarni, Vishvas M. and Kumar, Lalitha Sunil} } @article { ISI:000353360300017, title = {Manganese increases high mannose glycoform on monoclonal antibody expressed in cho when glucose is absent or limiting: implications for use of alternate sugars}, journal = {Biotechnology Progress}, volume = {31}, number = {2}, year = {2015}, month = {MAR-APR}, pages = {460-467}, publisher = {WILEY-BLACKWELL}, address = {111 RIVER ST, HOBOKEN 07030-5774, NJ USA}, abstract = {

Alternate sugars such as galactose and fructose are metabolized at a slower rate than glucose and result in lower accumulation of lactate. While low lactate accumulation is desirable, we report that complete substitution of glucose with these sugars results in an increase in M5 high mannose glycans. Surprisingly, this increase is much higher when the culture is supplemented with manganese: for example, when cells are cultured with galactose, M5 high mannose glycan content increased from 5\% at 1 nM Mn2+ in the basal medium to 32\% with 16 mu M Mn2+ supplementation. When galactose is supplemented with glucose maintained at low concentrations, a small reduction in high mannose glycans is seen. In control cultures with glucose, the high mannose content was however \<2\% in this range of Mn2+ concentration. By varying Mn2+ and glucose supplementation levels, with or without galactose, we systematically demonstrate that Mn2+ concentration and glucose availability, together, significantly affect the high mannose glycan content. To our knowledge, this is the first report that shows that the effect of Mn2+ on high mannose glycan content depends on glucose availability. At each Mn2+ supplementation level evaluated, galactosylation percentages were highest for cultures where galactose was supplemented with glucose at non-limiting concentration. (c) 2014 American Institute of Chemical Engineers Biotechnol. Prog., 31:460-467, 2015

}, keywords = {CHO, fructose, galactose, glucose, glycosylation, high-mannose glycan, manganese}, issn = {8756-7938}, doi = {10.1002/btpr.2029}, author = {Surve, Tanaya and Gadgil, Mugdha} } @article { ISI:000349848800001, title = {Mathematical modeling of combinatorial regulation suggests that apparent positive regulation of targets by miRNA could be an artifact resulting from competition for mRNA}, journal = {RNA-A Publication of the RNA Society}, volume = {21}, number = {3}, year = {2015}, month = {MAR}, pages = {307-319}, publisher = {COLD SPRING HARBOR LAB PRESS, PUBLICATIONS DEPT}, address = {1 BUNGTOWN RD, COLD SPRING HARBOR, NY 11724 USA}, abstract = {

MicroRNAs bind to and regulate the abundance and activity of target messenger RNA through sequestration, enhanced degradation, and suppression of translation. Although miRNA have a predominantly negative effect on the target protein concentration, several reports have demonstrated a positive effect of miRNA, i.e., increase in target protein concentration on miRNA overexpression and decrease in target concentration on miRNA repression. miRNA-target pair-specific effects such as protection of mRNA degradation owing to miRNA binding can explain some of these effects. However, considering such pairs in isolation might be an oversimplification of the RNA biology, as it is known that one miRNA interacts with several targets, and conversely target mRNA are subject to regulation by several miRNAs. We formulate a mathematical model of this combinatorial regulation of targets by multiple miRNA. Through mathematical analysis and numerical simulations of this model, we show that miRNA that individually have a negative effect on their targets may exhibit an apparently positive net effect when the concentration of one miRNA is experimentally perturbed by repression/overexpression in such a multi-miRNA multitarget situation. We show that this apparent unexpected effect is due to competition and will not be observed when miRNA interact noncompetitively with the target mRNA. This result suggests that some of the observed unusual positive effects of miRNA may be due to the combinatorial complexity of the system rather than due to any inherently unusual positive effect of the miRNA on its target.

}, keywords = {combinatorial binding, mathematical model, miRNA, post-transcriptional regulation}, issn = {1355-8382}, doi = {10.1261/rna.046862.114}, author = {Nyayanit, Dimpal and Gadgil, Chetan J.} } @article { ISI:000359234100023, title = {M-Au/TiO2 (M = Ag, Pd, and Pt) nanophotocatalyst for overall solar water splitting: role of interfaces}, journal = {Nanoscale}, volume = {7}, number = {32}, year = {2015}, month = {JUL}, pages = {13477-13488}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

M-Au/TiO2 (M = Ag, Pd, Pt) composites were prepared through a facile one-pot photodeposition synthesis and evaluated for solar water splitting (SWS) with and without a sacrificial agent. The M-Au combination exhibits a dominant role in augmenting the H2 generation activity by forming a bi-metallic system. Degussa P25 was used as a TiO2 substrate to photodeposit Au followed by Au + M (M = Ag/Pd/Pt). The SWS activity of the M-Au/TiO2 was determined through photocatalytic H-2 production in the presence of methanol as a sacrificial agent under one sun conditions with an AM1.5 filter. The highest H-2 yield was observed for Pt-0.5-Au-1/TiO2 and was around 1.3 +/- 0.07 mmol h(-1) g(-1), with an apparent quantum yield (AQY) of 6.4\%. Pt-0.5-Au-1/TiO2 also demonstrated the same activity for 25 cycles of five hours each for 125 h. Critically, the same Pt-0.5-Au-1/TiO2 catalyst was active in overall SWS (OSWS) without any sacrificial agent, with an AQY = 0.8\%. The amount of Au and/or Pt was varied to obtain the optimum composition and it was found that the Pt0.5-Au1/TiO2 composition exhibits the best activity. Detailed characterization by physico-chemical, spectral and microscopy measurements was carried out to obtain an in-depth understanding of the origin of the photocatalytic activity of Pt-0.5-Au-1/TiO2. These in-depth studies show that gold interacts predominantly with oxygen vacancies present on titania surfaces, and Pt preferentially interacts with gold for an effective electron-hole pair separation at Pt-Au interfaces and electron storage in metal particles. The Pt in Pt-0.5-Au-1/TiO2 is electronically and catalytically different from the Pt in Pt/TiO2 and it is predicted that the former suppresses the oxygen reduction reaction.

}, issn = {2040-3364}, doi = {10.1039/c5nr03735b}, author = {Melvin, Ambrose A. and Illath, Kavya and Das, Tanmay and Raja, Thirumalaiswamy and Bhattacharyya, Somnath and Gopinath, Chinnakonda S.} } @article { ISI:000351972400028, title = {Mechanically stable thermally cross linked poly(acrylic acid)/reduced graphene oxide aerogels}, journal = {ACS Applied Materials \& Interfaces}, volume = {7}, number = {11}, year = {2015}, month = {MAR}, pages = {6220-6229}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Graphene oxide (GO) aerogels, high porosity (\>99\%) low density (similar to 3-10 mg cm(-3)) porous materials with GO pore walls, are particularly attractive due to their lightweight, high surface area, and potential use in environmental remediation, superhydrophobic and superoleophilic materials, energy storage, etc. However, pure GO aerogels are generally weak and delicate which complicates their handling and potentially limits their commercial implementation. The focus of this work Vas to synthesize highly elastic, mechanically stable aerogels that are robust and easy to handle without substantially sacrificing their high porosity or low density. To overcome this challenge, a small amount of readily available and, thermally cross-linkable poly(acrylic acid) (PAA) was intermixed with GO to enhance the mechanical integrity Of the aerogel without disrupting other desirable characteristic properties. This method is a simple straightforward procedure that does not include multistep or complicated chemical reactions, and it produces aerogels with mass densities of about 4-6 mg cm(-3) and \>99.6\% porosity-that can reversibly support up to 10 000 times their weight with full recovery of their original volume. Finally; pressure sensing capabilities were demonstrated and their oil absorption capacities were measured to be around 120 g oil per g aerogel(-1) which highlights their potential Use in practical applications.

}, keywords = {aerogels, environmental remediation, graphene, Nanocomposites, poly(acrylic acid)}, issn = {1944-8244}, doi = {10.1021/acsami.5b00407}, author = {Ha, Heonjoo and Shanmuganathan, Kadhiravan and Ellison, Christopher J.} } @article { ISI:000367118100023, title = {Mechanism of alcohol oxidation by Fe-V(O) at room temperature}, journal = {Inorganic Chemistry}, volume = {54}, number = {24}, year = {2015}, month = {DEC}, pages = {11792-11798}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

{Selective oxidation of alcohol to its corresponding carbonyl compound is an important chemical process in biological as well as industrial reactions, The heme containing enzyme CytP450 has been known to selectively oxidize akohols to their corresponding carbonyl compounds. The mechanism of this reaction, which involves high-valent Fe-IV(O)-porphyrin(center dot+) intermediate with alcohol, has been well-studied extensively both with the native enzyme and with model complexes. In this paper, we report for the first time the mechanistic insight of, alcohol oxidation with Fe-V(O) complex of biuret TAML (bTAML), Which is isoelectronic with Fe-IV(O)-porphyrin(center dot+) intermediate form in CytP450. The oxidations displayed saturation kinetics, which allowed us to determine both the binding constants and first-order rate constants for the reaction. The K and k values observed for thel oxidation of benzyl alcohol by Fe-V(O) at room temperature (K = 300 M-1

}, issn = {0020-1669}, doi = {10.1021/acs.inorgchem.5b01937}, author = {Ghosh, Munmun and Nikhil, Y. L. K. and Dhar, Basab B. and Sen Gupta, Sayam} } @article { ISI:000357705800012, title = {Mechanism of oxygen atom transfer from Fe-V(O) to olefins at room temperature}, journal = {Inorganic Chemistry}, volume = {54}, number = {13}, year = {2015}, month = {JUL}, pages = {6112-6121}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

In biological oxidations, the intermediate Fe-V(0)(OH) has been proposed to be the active species for catalyzing the epoxidation of alkenes by nonheme iron complexes. However, no study has been reported yet that elucidates the mechanism of direct O-atom transfer during the reaction of Fe-V(0) with alkenes to form the corresponding epoxide. For the first time, we study the mechanism of O-atom transfer to alkenes using the Fe-V(0) complex of biuret-modified Fe-TAML at room temperature. The second-order rate constant (k(2)) for the reaction of different alkenes with Fe-V(0) was determined under single-turnover conditions. An 8000-fold rate difference was found between electron-rich (4-methoxystyrene; k(2) = 216 M-1 s(-1)) and electron-deficient (methyl transcinnamate; k(2) = 0.03 M-1 s(-1)) substrates. This rate difference indicates the electrophilic character of Fe-V(0). The use of cis-stilbene as a mechanistic probe leads to the formation of both cis- and trans-stilbene epoxides (73:27). This suggests the formation of a radical intermediate, which would allow C-C bond rotation to yield both stereoisomers of stilbene-epoxide. Additionally, a Hammett rho value of -0.56 was obtained for the para-substituted styrene derivatives. Detailed DFT calculations show that the reaction proceeds via a two-step process through a doublet spin surface. Finally, using biuret-modified Fe-TAML as the catalyst and NaOCl as the oxidant under catalytic conditions epoxide was formed with modest yields and turnover numbers.

}, issn = {0020-1669}, doi = {10.1021/ic503053q}, author = {Singh, Kundan K. and Tiwari, Mrityunjay K. and Dhar, Basab B. and Vanka, Kumar and Sen Gupta, Sayam} } @article { ISI:000364057000083, title = {Mechanistic insight into the biomilling of goethite (alpha-FeO(OH)) nanorods using the yeast Saccharomyces cerevisiae}, journal = {RSC Advances}, volume = {5}, number = {111}, year = {2015}, month = {OCT}, pages = {91785-91794}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Since the last decade, eco-friendly routes for the synthesis of nanostructured materials of various types and functionalities have been a topic of enormous interest in the field of nanotechnology. The primary work in this field started with the {\textquoteleft}bottom-up{\textquoteright} microbial synthesis of nanoparticles, however, the bioleaching potential of microbes was initially overlooked in this research. The bioleaching process is useful especially where the synthesis of particles with size \< 10 nm is challenging. In the present work, the mechanistic insight of biomilling for a gradual transformation of anisotropic alpha-FeO(OH) rod-shaped particles into isotropic nanoparticles below 10 nm size has been explored using detailed UV-vis spectroscopy, transmission electron microscopy, atomic force microscopy, X-ray diffraction, and X-ray photoelectron spectroscopic studies which suggest that the aquo group present at the alpha-FeO(OH) surface may provide the site for interaction with carboxyl ions of protein molecules which results in the formation of a stable coordination compound with Fe3+ ions. This will create a new Fe3+ ion on the surface of the lattice which leads to the repetition of the process of protein complexation with Fe3+ ions and dissociation of the complex from the lattice that causes the fragmentation of bigger nanoparticles into protein functionalized smaller nanoparticles.

}, issn = {2046-2069}, doi = {10.1039/c5ra16951h}, author = {Sharan, Chandrashekhar and Khandelwal, Puneet and Poddar, Pankaj} } @conference {42970, title = {Mechanistic understanding of rapid gelation of silk fibroin using a biosurfactant {\textendash} sophorolipid}, booktitle = {National Science Day, At CSIR-NCL}, year = {2015}, month = {FEB}, address = {National Chemical Laboratory, Pune India}, abstract = {

3D polymeric hydrogels find use in biomedical applications as scaffolds and drug delivery vehicle {\textbullet} Silk fibroin a structural protein is a promising candidate (excellent thermo-mechanicals, biocompatibility, biodegradability) {\textbullet} Sophorolipid (SL)-a biosurfactant is known to exhibit antimicrobial, anti cancerous and cell differentiating. {\textbullet} Use of SL as gelling agent can enhance the applicability of SF hydrogels {\textbullet} SF-SL scaffolds obtained by lyophilization of hydrogels can find application in tissue regeneration

}, author = {Dubey, Parul and Nawale, Laxman and Sarkar, Dhiman and Nisal, Anuya and Prabhune, Asmita} } @article { ISI:000360934400006, title = {MegaMiner: a tool for lead identification through text mining using chemoinformatics tools and cloud computing environment}, journal = {Combinatorial Chemistry \& High Throughput Screening}, volume = {18}, number = {6}, year = {2015}, month = {JAN}, pages = {591-603}, publisher = {BENTHAM SCIENCE PUBL LTD}, address = {EXECUTIVE STE Y-2, PO BOX 7917, SAIF ZONE, 1200 BR SHARJAH, U ARAB EMIRATES}, abstract = {

Virtual screening is an indispensable tool to cope with the massive amount of data being tossed by the high throughput omics technologies. With the objective of enhancing the automation capability of virtual screening process a robust portal termed MegaMiner has been built using the cloud computing platform wherein the user submits a text query and directly accesses the proposed lead molecules along with their drug-like, lead-like and docking scores. Textual chemical structural data representation is fraught with ambiguity in the absence of a global identifier. We have used a combination of statistical models, chemical dictionary and regular expression for building a disease specific dictionary. To demonstrate the effectiveness of this approach, a case study on malaria has been carried out in the present work. MegaMiner offered superior results compared to other text mining search engines, as established by F score analysis. A single query term {\textquoteleft}malaria{\textquoteright} in the portlet led to retrieval of related PubMed records, protein classes, drug classes and 8000 scaffolds which were internally processed and filtered to suggest new molecules as potential anti-malarials. The results obtained were validated by docking the virtual molecules into relevant protein targets. It is hoped that MegaMiner will serve as an indispensable tool for not only identifying hidden relationships between various biological and chemical entities but also for building better corpus and ontologies.

}, keywords = {Chemoinformatics, cloud computing, malaria, text mining, virtual screening}, issn = {1386-2073}, doi = {10.2174/1386207318666150703113525}, author = {Karthikeyan, Muthukumarasamy and Pandit, Yogesh and Pandit, Deepak and Vyas, Renu} } @article { ISI:000346079900072, title = {Mesoporous NiCu-CeO2 oxide catalysts for high-temperature water-gas shift reaction}, journal = {RSC Advances}, volume = {5}, number = {2}, year = {2015}, month = {NOV}, pages = {1430-1437}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Mesoporous NiCu-CeO2 oxide catalysts were synthesized by using the evaporation-induced self-assembly method applied to the high-temperature, water-gas shift reaction (HT-WGS) between 350 to 550 degrees C. Nickel and copper loadings on mesoporous ceria were tailored to achieve high activity and selectivity by suppressing methane formation in HT-WGS. Among the prepared catalysts, NiCu(1 : 4)-CeO2 exhibited the highest selectivity to CO2 and H-2 with 85\% CO conversion at a very high GHSV of 83 665 h(-1). The higher activity of the catalysts was due to the mesoporous architecture, which provides more accessible active sites for the WGS reaction. Powder X-ray diffraction (XRD), small angle X-ray scattering (SAXS), N-2-adsorption/desorption isotherm, high-resolution transmission electron microscopy (HR-TEM), and H-2-temperature-programmed reduction (TPR) techniques were used to understand the role of mesoporosity and bimetallic composition of various NiCu-CeO2 oxides in enhancing catalytic activity for HT-WGS.

}, issn = {2046-2069}, doi = {10.1039/c4ra13142h}, author = {Jha, Ajay and Jeong, Dae-Woon and Jang, Won-Jun and Rode, Chandrashekhar V. and Roh, Hyun-Seog} } @article { ISI:000355702900052, title = {Mesoporous TUD-1 supported indium oxide nanoparticles for epoxidation of styrene using molecular O-2}, journal = {RSC Advances}, volume = {5}, number = {58}, year = {2015}, month = {MAY}, pages = {46850-46860}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Activation of molecular O-2 by metal or metal oxide nanoparticles is an area of recent research interest. In this work, for the first time, we report that indium oxide nanoparticles of \<3 nm size dispersed on mesoporous silica (TUD-1) can activate molecular O-2 and produce styrene epoxide with a selectivity of 60\% and styrene conversion around 25\% under mild conditions. It is found that neither indium oxide nor TUD-1 themselves respond to the styrene epoxidation reaction. The computational studies provide evidence that an oxygen molecule is highly polarized when it is located near the interface of both surfaces. The kinetic study shows that the reaction is of pseudo-first order and that the activation energy for styrene conversion is 12.138 kJ mol(-1). The catalysts are recyclable for up to four regeneration steps, with the styrene conversion and styrene epoxide selectivity almost unchanged.

}, issn = {2046-2069}, doi = {10.1039/c5ra03400k}, author = {Rahman, Sumbul and Farooqui, Saleem A. and Rai, Aditya and Kumar, Rawesh and Santra, Chiranjit and Prabhakaran, Vinod C. and Bhadu, Gopala Ram and Sen, Debasis and Mazumder, S. and Maity, Sudip and Sinha, Anil K. and Chowdhury, Biswajit} } @article { ISI:000357438200013, title = {Metabolic profiling of chickpea-Fusarium interaction identifies differential modulation of disease resistance pathways}, journal = {Phytochemistry}, volume = {116}, year = {2015}, month = {AUG}, pages = {120-129}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

Chickpea is the third most widely grown legume in the world and mainly used as a vegetarian source of human dietary protein. Fusarium wilt, caused by Fusarium oxysporum f. sp. ciceri (Foc), is one of the major threats to global chickpea production. Host resistance is the best way to protect crops from diseases; however, in spite of using various approaches, the mechanism of Foc resistance in chickpea remains largely obscure. In the present study, non-targeted metabolic profiling at several time points of resistant and susceptible chickpea cultivars using high-resolution liquid chromatography-mass spectrometry was applied to better understand the mechanistic basis of wilt resistance or susceptibility. Multivariate analysis of the data (OPLS-DA) revealed discriminating metabolites in chickpea root tissue after Foc inoculation such as flavonoids, isoflavonoids, alkaloids, amino acids and sugars. Foc inoculated resistant plants had more flavonoids and isoflavonoids along with their malonyl conjugates. Many antifungal metabolites that were induced after Foc infection viz, aurantion-obstine beta-glucosides and querecitin were elevated in resistant cultivar. Overall, diverse genetic and biochemical mechanisms were operational in the resistant cultivar for Foc defense as compared to the susceptible plant. The resistant chickpea plants employed the above-mentioned metabolic pathways as potential defense strategy against Foc. (C) 2015 Elsevier Ltd. All rights reserved.

}, keywords = {Chickpea, Fusarium wilt, LC-MS, Metabolomics, OPLS-DA, Phytoalexin}, issn = {0031-9422}, doi = {10.1016/j.phytochem.2015.04.001}, author = {Kumar, Yashwant and Dholakia, Bhushan B. and Panigrahi, Priyabrata and Kadoo, Narendra Y. and Giri, Ashok P. and Gupta, Vidya S.} } @article { ISI:000357805500028, title = {Metal-free regioselective C-3 acetoxylation of N-substituted indoles: crucial impact of nitrogen-substituent}, journal = {RSC Advances}, volume = {5}, number = {71}, year = {2015}, month = {JUN}, pages = {57472-57481}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

A metal-free method for the regioselective C-3 acetoxylation of the N-substituted indoles with PhI(OAc)(2) is described under mild reaction conditions. This method tolerates a broad range of functional groups with moderate to good yields. The pi-electron-deficient aryl-substituents on the N-atom of indoles and the acidic reaction medium remarkably favor C-3 acetoxylation.

}, issn = {2046-2069}, doi = {10.1039/c5ra10428a}, author = {Soni, Vineeta and Patel, Ulhas N. and Punji, Benudhar} } @article { ISI:000359067400013, title = {Methane hydrate formation in a test sediment of sand and clay at various levels of water saturation}, journal = {Canadian Journal of Chemistry}, volume = {93}, number = {8, 1, SI}, year = {2015}, month = {AUG}, pages = {874-881}, publisher = {CANADIAN SCIENCE PUBLISHING, NRC RESEARCH PRESS}, address = {65 AURIGA DR, SUITE 203, OTTAWA, ON K2E 7W6, CANADA}, abstract = {

Kinetics of methane hydrate formation with different ratios of silica sand and clay and different water saturations were studied. At suitable temperature and methane gas pressure, water in the void spaces of silica sand packing and intercalated area of clay were converted into hydrate. It was observed that the rate of hydrate formation increases with higher void space in the packing, and addition of clay in test sediment decreases water to hydrate conversion as well as rate of hydrate formation. Maximum water to hydrate conversion of 60.0\% was achieved in pure silica sand bed at 75\% water saturation. Presence of fine clay particles is expected to reduce the void spaces and thus may hinder effective mass transfer of hydrate forming gases in the bed. However, it is also possible that the bentonite clay used in this work may actually inhibit hydrate growth. Additional experiments in stirred tank reactor were carried out to understand the inhibiting effect of bentonite clay for hydrate formation.

}, keywords = {clay, formation kinetics, methane hydrate, Silica sand, water saturation}, issn = {0008-4042}, doi = {10.1139/cjc-2014-0537}, author = {Kumar, Asheesh and Sakpal, Tushar and Roy, Sudip and Kumar, Rajnish} } @article { ISI:000346692500016, title = {Method to form semiconductor quantum dot (QD) thin films by igniting a flame at air-liquid interface: CdS and WO3}, journal = {Journal of Colloid and Interface Science}, volume = {439}, year = {2015}, month = {FEB}, pages = {121-128}, publisher = {ACADEMIC PRESS INC ELSEVIER SCIENCE}, address = {525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA}, abstract = {

We reveal an easy, inexpensive, efficient one step flame synthesis of semiconductor/metal oxide thin films at air-liquid interface, subsequently, transferred on suitable substrate. The method has been illustrated by the formation of CdS and Wo(3) QDs thin films. The features of the present method are (1) Growth of thin films consisting of 0.5-2.0 nm sized Quantum Dots (QDs)/(ultra-small nanoparticles) in a short time, at the air-liquid interface which can be suitably transferred by a well-known Blodgett technique to an appropriate substrate, (2) The method is suitable to apply layer by layer (LbL) technique to increase the film thickness as well as forming various compositions as revealed by AFM measurements. The films are characterized for their structure (SAED), morphology (TEM), optical properties (UV-Vis.) and photoluminescence (PL). Possible mechanism of formation of QDs thin film and effect of capping in case of COS QDs is discussed. (C) 2014 Elsevier Inc. All rights reserved.

}, keywords = {CdS, Flame synthesis, interface, Quantum Dots (QDs), thin film, WO3}, issn = {0021-9797}, doi = {10.1016/j.jcis.2014.10.029}, author = {Jadhav, Aarti H. and Patil, Sagar H. and Sathaye, Shivaram D. and Patil, Kashinath R.} } @article { ISI:000360873600007, title = {Microbacterium enclense sp nov., isolated from sediment sample}, journal = {International Journal of Systematic and Evolutionary Microbiology}, volume = {65}, number = {7}, year = {2015}, month = {JUL}, pages = {2064-2070}, publisher = {SOC GENERAL MICROBIOLOGY}, address = {MARLBOROUGH HOUSE, BASINGSTOKE RD, SPENCERS WOODS, READING RG7 1AG, BERKS, ENGLAND}, abstract = {

A novel bacterium (strain NIO-1002(T)) belonging to the genus Microbacterium was isolated from a marine sediment sample in Chorao Island, Goa Province, India. Its morphology, physiology, biochemical features and 16S rRNA gene sequence were characterized. Cells of this strain were Gram-stain-positive, non-motile, non-spore-forming rods that formed yellow-pigmented colonies. It grew in 0-12 \% (w/v) NaCl and at 25-37 degrees C, with optimal growth at 30 degrees C. Phylogenetic analysis based on 16S rRNA gene sequences indicated that strain NIO-1002(T) is associated with members of the genus Microbacterium, with highest sequence similarity with Microbacterium hominis CIP 105731(T) (98.1\%) and Microbacterium testaceum KCTC 9103(T) (98.0 \%). Within the phylogenetic tree, this novel strain shared a branching point with M. hominis CIP 105731(T). The DNA G+C content was 66.5 mol\% and DNA DNA hybridization relatedness between NI-1002(T), M. hominis CIP 105731(T) and M. testaceum KCTC 9103(T) was 39.0 +/- 2.0 \% and 41.0 +/- 2.0 \%, respectively. The major fatty acids were ai-C-15:0, i-C-16:0 and al-C-17:0 and the diamino acid in the cell-wall peptidoglycan of NIO-1002(T) was lysine. Data obtained from DNA-DNA hybridization and chemotaxonomic phenotypic analysis support the conclusion that strain NIO-1002(T) represents a novel species within the genus Microbacterium. The name Microbacterium enclense sp. nov. is proposed, with NIO-1002(T) (=NCIM 5454(T)=DSM 25125(T)=CCTCC AB 2011120(T)) as the type strain.

}, issn = {1466-5026}, doi = {10.1099/ijs.0.000221}, author = {Mawlankar, Rahul R. and Mual, Poonam and Sonalkar, Vidya V. and Thorat, Meghana N. and Verma, Ashish and Srinivasan, Krishnamurthi and Dastager, Syed Gulam} } @article { ISI:000364521100015, title = {Microbial selenium nanoparticles (SeNPs) and their application as a sensitive hydrogen peroxide biosensor}, journal = {Applied Biochemistry and Biotechnology}, volume = {177}, number = {6}, year = {2015}, month = {NOV}, pages = {1386-1393}, publisher = {HUMANA PRESS INC}, address = {999 RIVERVIEW DRIVE SUITE 208, TOTOWA, NJ 07512 USA}, abstract = {

The cell-free extract, a crude enzyme (cytosolic and membrane fraction) obtained from an environmental isolate, Bacillus pumilus sp. BAB-3706 worked as excellent in reducing as well as stabilizing agent and facilitated the formation of stable colloidal selenium nanoparticles (SeNPs). Resulting nanoparticles were characterized using UV-vis spectrophotometer, TEM, EDAX, FT-IR and XRD, respectively. A working electrode was modified by coating the surface of indium tin oxide (ITO) with colloidal SeNPs. Successive additions of H2O2 (100 to 600 mu M) in conventional three electrodes system, cyclic voltammeter with potential scan rate 25.0 mV/s, in 0.1 M phosphate buffer solution (PBS) yielded increase in current. A perpetual amperometric response at fixed potential (-1.0 V) and at selected time interval of 100 s showed different magnitude of current at every addition of H2O2. The linear range of detection of H2O2 was from 5 to 600 mM (R (2) = 0.9965), while the calculated limit of detection was found to be 3.00 mu M. The current study suggested that microbial SeNPs can be used for fabrication of low cost, sensitive H2O2 biosensor.

}, keywords = {Biosensor, EDAX, Hydrogen peroxide, Selenium nanoparticles, TEM, UV-vis spectroscopy}, issn = {0273-2289}, doi = {10.1007/s12010-015-1814-9}, author = {Prasad, Kumar Suranjit and Vaghasiya, Jayraj V. and Soni, Saurabh S. and Patel, Jitesh and Patel, Rinkesh and Kumari, Madhu and Jasmani, Falguni and Selvaraj, Kaliaperumal} } @article { ISI:000361312700001, title = {Micro-structural analysis of NiFe2O4 nanoparticles synthesized by thermal plasma route and its suitability for BSA adsorption}, journal = {Journal of Materials Science-Materials in Medicine}, volume = {26}, number = {8}, year = {2015}, month = {AUG}, pages = {216}, publisher = {SPRINGER}, address = {VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS}, abstract = {

The paper presents the experimental studies pertaining to the adsorption of bovine serum albumin (BSA) on the nanoparticles of nickel ferrite (NiFe2O4) with a view of correlating the adsorption properties to their microstructure and zeta potentials. Physical properties of two kinds of nickel ferrites, one synthesized by thermal plasma route and the other by chemical co-precipitation method, are compared. Maximum adsorption (231.57 lg/mg) of BSA onto nickel ferrite nanoparticles, at body temperature (37 degrees C) was observed at pH-value of 5.58 for the thermal plasma synthesized particles showing its higher adsorption capacity than those synthesized by wet chemical means (178.71 mu g/mg). Under the same physical conditions the value of zeta potential, obtained for the former, was higher than that of the latter over a wide range of pH values (3.64-9.66). This is attributed to the differences in the specific surface energies of the two kinds of nanoparticles arising from the degree of crystallinity. The paper presents the experimental evidence for the single crystalline nature of the individual nanoparticles, with mean size of 32 nm, for the thermal plasma synthesized particles as evidenced from the high resolution transmission electron microscopy and electron diffraction analysis. The measurements also reveal the poor crystalline morphology in the chemically prepared particles (mean size of 28 nm) although the X-ray diffraction patterns are not much different. The atomic force microscopy images confirm that the surfaces of plasma synthesized nanoparticles possesses higher surface roughness than that of chemically synthesized one. Presence of adsorbed protein was confirmed by vibrational spectroscopy. The Langmuir adsorption model is found to fit into the experimental data better than the Freundlich adsorption model.

}, issn = {0957-4530}, doi = {10.1007/s10856-015-5547-7}, author = {Bhosale, Shivaji V. and Kanhe, Nilesh S. and Bhoraskar, S. V. and Bhat, Suresh K. and Bulakhe, Ravindra N. and Shim, Jae-Jin and Mathe, Vikas L.} } @article { ISI:000350222400033, title = {Microwave and hydrothermal syntheses of WSe2 micro/nanorods and their application in supercapacitors}, journal = {RSC Advances}, volume = {5}, number = {28}, year = {2015}, month = {FEB}, pages = {21700-21709}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

WSe2 micro/nanorods were synthesized using one step microwave and hydrothermal methods. The as synthesized micro/nanorod samples of WSe2 were characterized using various characterization techniques such as SEM, TEM, Raman spectroscopy, X-ray diffraction, UV-visible and PL spectroscopy. The as synthesized samples were also tested for their applicability to use as cathode materials for supercapacitor applications. The WSe2 samples prepared by the microwave and hydrothermal methods (with use of tungstic acid as precursor) show noteworthy performance towards supercapacitor application. Our work opens a new avenue to use these simple methods to prepare various morphologies of inorganic nanomaterials and utilize them for various energy and nanoelectronics applications.

}, issn = {2046-2069}, doi = {10.1039/c4ra12599a}, author = {Chakravarty, Disha and Late, Dattatray J.} } @article { ISI:000351435100014, title = {Microwave-assisted synthesis of few-layered TaTe2 and its application as supercapacitor}, journal = {European Journal of Inorganic Chemistry}, number = {9}, year = {2015}, month = {MAR}, pages = {1598-1603}, publisher = {WILEY-V C H VERLAG GMBH}, address = {BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY}, abstract = {

We report a simple and rapid microwave-assisted synthesis of tantalum telluride (TaTe2) nanosheets. The ratio of tantalum pentachloride (TaCl5) and elemental tellurium (Te) powder were adjusted in the presence of NaBH4 in such a way as to obtain the TaTe2 nanosheet. The samples were characterized by various techniques such as scanning electron microscopy (SEM), transmission electron microscopy (TEM), atomic force microscopy (AFM), UV/Vis spectroscopy, photoluminescence (PL) spectroscopy, and XRD. Our SEM, TEM, and AFM results show the formation of sheet-like morphology, while the XRD data confirms the high crystalline quality and stable phase of the TaTe2 formed. The supercapacitor cells were fabricated by using TaTe2 nanosheets as anode material, platinum metal wire as a counterelectrode, and Ag/AgCl as reference electrode. The calculated coulombic efficiency is more than 95\%, while the cycle-to-cycle decrease in capacity is less than 5\%. The maximum discharge or charging capacity is below 2.4 Wh/kg, which is an ideal characteristic for achieving supercapacitor behavior.

}, keywords = {Microwave chemistry, Nanostructures, Supercapacitors, Tantalum, Tellurium}, issn = {1434-1948}, doi = {10.1002/ejic.201403220}, author = {Chakravarty, Disha and Kumar, Praveen and Ugale, Vaishali S. and Late, Dattatray J.} } @article { ISI:000362919100021, title = {Mild regiospecific alcoholysis and aminolysis of epoxides catalyzed by zirconium(IV) oxynitrate}, journal = {Tetrahedron Letters}, volume = {56}, number = {43}, year = {2015}, month = {OCT}, pages = {5916-5919}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

A regiospecific method for the ring-opening reaction of epoxides by the primary, secondary, tertiary alcohols, and aryl, aliphatic amines has been developed using non-toxic metal nitrate salt as a catalyst. The best results were obtained using zirconium(IV) oxynitrate among the various screened metal nitrate salts. The reported protocol works efficiently for styrene epoxide and aliphatic as well. (C) 2015 Elsevier Ltd. All rights reserved.

}, keywords = {Alcoholysis, Aminolysis, Epoxide, Lewis acid, Zirconia}, issn = {0040-4039}, doi = {10.1016/j.tetlet.2015.09.031}, author = {Shinde, Sandip S. and Said, Madhukar S. and Surwase, Trupti B. and Kumar, Pradeep} } @article { ISI:000363917000023, title = {Modeling hysteresis during crystallization and dissolution: application to a paracetamol-ethanol system}, journal = {Industrial \& Engineering Chemistry Research}, volume = {54}, number = {42}, year = {2015}, month = {OCT}, pages = {10364-10382}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Crystallization and dissolution processes are of great scientific and commercial interest. Significant efforts have been made in the past to develop mathematical models to describe these processes. In this work, observed hysteresis in particle counts during the crystallization and dissolution processes was used to develop and to test the mathematical models of crystallization and dissolution. Crystallization and dissolution experiments were performed with a system of paracetamol and ethanol. An undersaturated solution was first cooled at a particular rate causing crystallization and crystal growth. The solution was then reheated at the same rate to completely dissolve the generated particles. The particle counts and particle size distribution were measured online using a focus beam reflectance measurement (FBRM) probe. A hysteresis was observed in particle counts with respect to the solution temperature. It was also observed that this hysteresis was affected by the applied heating/cooling rates (0.3, 0.5, and 0.7 K/min) for of the solution. A systematic modeling framework based on the population balance equation (PBE) is developed for quantitatively capturing this hysteresis and the influence of cooling/heating rate on the hysteresis curve. A two-level approach was developed to simulate hysteresis: (a) PBE was solved using computationally efficient method of moments for the crystallization stage. This step was used to efficiently estimate values of parameters appearing in the model equations. (b) PBEs describing crystallization and dissolution were then solved using high resolution finite volume (HRFV) scheme coupled with the moving pivot method. The simulated hysteresis curve showed good agreement with the experimental data. Though simulated results over predicted the average particle (by,similar to 131\%), the models were successful in qualitatively explaining the counterintuitive trends observed as the average particle size was tracked with time. The framework was thus shown to be a reliable and robust framework to model crystallization and dissolution processes. The developed approach, models, and results will be useful for simulating industrially relevant crystallization dissolution processes.

}, issn = {0888-5885}, doi = {10.1021/acs.iecr.5b01088}, author = {Pandit, Ajinkya V. and Ranade, Vivek V.} } @article { ISI:000362749100016, title = {Modular synthesis of biaryl-substituted phosphine ligands: application in microwave-assisted palladium-catalyzed C-N cross-coupling reactions}, journal = {European Journal of Organic Chemistry}, number = {29}, year = {2015}, month = {OCT}, pages = {6515-6525}, publisher = {WILEY-V C H VERLAG GMBH}, address = {POSTFACH 101161, 69451 WEINHEIM, GERMANY}, abstract = {

Biaryl-substituted monophosphine-based ligands have been synthesized by transition-metal-free ARYNE cross-coupling reaction of aryllithiums with 1,2-dibromobenzene and subsequent regioselective functionalization through bromine-lithium interconversion. These ligands were employed in palladium-catalyzed C-N bond-forming reactions. The reaction was found to be general with wide substrate applicability. A wide variety of both primary and secondary amines were successfully coupled with an array of differently substituted halobenzenes under microwave irradiation to give the expected products in good to excellent yields. A number of biaryl-substituted phosphine ligands screened for the coupling reaction showed that steric bulk and the electronic properties of substituents on phosphorus play a crucial role in governing the catalytic activity of C-N cross-coupling reactions.

}, keywords = {Biaryls, Cross-coupling, Homogeneous catalysis, Microwave chemistry, Palladium, Phosphines, synthetic methods}, issn = {1434-193X}, doi = {10.1002/ejoc.201500962}, author = {Singh, Chandani and Rathod, Jayant and Jha, Vishwajeet and Panossian, Armen and Kumar, Pradeep and Leroux, Frederic R.} } @article { ISI:000354213400020, title = {Modular synthesis of dihydroxyacetone monoalkyl ethers and isosteric 1-hydroxy-2-alkanones}, journal = {European Journal of Organic Chemistry}, number = {13}, year = {2015}, month = {MAY}, pages = {2960-2964}, publisher = {WILEY-V C H VERLAG GMBH}, address = {BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY}, abstract = {

Straightforward methods for the efficient, systematic preparation of libraries of the title compound classes have been evaluated. A general and efficient modular route to dihydroxyacetone monoethers was developed based on trityl glycidol, which, through epoxide opening, oxidation, and deprotection, provided variously alkylated ethers by three routine operations in good overall yields (eight examples, 24-59\%). The preparation of structurally related 1-hydroxyalkanones depends on the availability of the most economic starting materials and on their physicochemical properties. Thus, the most practical one-step approaches consisted of the sec-selective oxidation of short-chain 1,2-diols (\<= C-6) using NaOCl, and the direct ketohydroxylation of 1-alkenes (\>= C-6) using buffered stoichiometric KMnO4 or catalytic RuO4 with reoxidation by oxone, for which mostly good overall yields were achieved on a multigram scale (nine examples, 15-78\%).

}, keywords = {Alkylation, Hydroxylation, Ketones, Oxidation, Oxygenation, Regioselectivity, synthetic methods}, issn = {1434-193X}, doi = {10.1002/ejoc.201403695}, author = {Gueclue, Deniz and Rale, Madhura and Fessner, Wolf-Dieter} } @article {43002, title = {Molecular docking and QSAR analyses for understanding the antimalarial activity of some 7-substituted-4-aminoquinoline derivatives}, journal = {European Journal of Pharmaceutical Sciences}, volume = {77}, year = {2015}, month = {SEP}, pages = {9-23}, abstract = {

The quinoline moiety is one of the widely studied scaffolds for generating derivatives with various pharmacophoric groups due to its potential antimalarial activities. In the present study, a series of 7-substituted-4-aminoquinoline derivatives were selected to understand their antimalarial properties computationally by molecular modeling techniques including 2D QSAR, comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA) and molecular docking. The 2D-QSAR model built with four descriptors selected by genetic algorithm technique and CoMFA model showed satisfactory statistical results (Q(2) = 0.540, R-ncv(2) = 0.881, F value = 157.09). A reliable CoMSIA model out of the fourteen different combinations has a Q(2) value of 0.638. The molecular docking studies of the compounds for 1CET as the protein target revealed that ten compounds showed maximum interactions with the binding site of the protein. The present study highlights the unique binding signatures of the ligands within the active site groove of the target and it explains the subtle differences in their EC50 values and their mechanism of inhibition. (C) 2015 Elsevier B.V. All rights reserved.

}, doi = {10.1016/j.ejps.2015.05.025}, author = {Shibi, I. G. and Aswathy, L. and Jisha, Radhakrishnan S. and Masand, Vijay H. and Divyachandran, A. and Gajbhiye, J. M.} } @article { ISI:000358627400006, title = {Molecular dynamics simulations of GPCR-cholesterol interaction: an emerging paradigm}, journal = {Biochimica Et Biophysica Acta-Biomembranes}, volume = {1848}, number = {9, SI}, year = {2015}, month = {SEP}, pages = {1775-1782}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

G protein-coupled receptors (GPCRs) are the largest class of molecules involved in signal transduction across cell membranes and represent major targets in the development of novel drug candidates. Membrane cholesterol plays an important role in GPCR structure and function. Molecular dynamics simulations have been successful in exploring the effect of cholesterol on the receptor and a general consensus molecular view is emerging. We review here recent molecular dynamics studies at multiple resolutions highlighting the main features of cholesterol-GPCR interaction. Several cholesterol interaction sites have been identified on the receptor that are reminiscent of nonannular sites. These cholesterol hot-spots are highly dynamic and have a microsecond time scale of exchange with the bulk lipids. A few consensus sites (such as the CRAC site) have been identified that correspond to higher cholesterol interaction. Interestingly, high plasticity is observed in the modes of cholesterol interaction and several sites have been suggested to have high cholesterol occupancy. We therefore believe that these cholesterol hot-spots are indicative of {\textquoteleft}high occupancy sites{\textquoteright} rather than {\textquoteleft}binding sites{\textquoteright}. The results suggest that the energy landscape of cholesterol association with GPCRs corresponds to a series of shallow minima interconnected by low barriers. These specific interactions, along with general membrane effects, have been observed to modulate GPCR organization. Membrane cholesterol effects on receptor structure and organization, that in turn influences receptor cross-talk and drug efficacy, represent a new frontier in GPCR research. This article is part of a Special Issue entitled: Lipid-protein interactions. Guest Editors: Amitabha Chattopadhyay and jean-Marie Ruysschaert. (C) 2015 Elsevier B.V. All rights reserved.

}, keywords = {Coarse-grain simulation, CRAC, GPCR, Lipid-receptor interaction, Membrane cholesterol, Receptor dimerization}, issn = {0005-2736}, doi = {10.1016/j.bbamem.2015.03.018}, author = {Sengupta, Durba and Chattopadhyay, Amitabha} } @article { ISI:000351933600106, title = {Molecular dynamics study of model SI clathrate hydrates: the effect of guest size and guest-water interaction on decomposition kinetics}, journal = {Physical Chemistry Chemical Physics}, volume = {17}, number = {14}, year = {2015}, month = {FEB}, pages = {9509-9518}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

One of the options suggested for methane recovery from natural gas hydrates is molecular replacement of methane by suitable guests like CO2 and N-2. This approach has been found to be feasible through many experimental and molecular dynamics simulation studies. However, the long term stability of the resultant hydrate needs to be evaluated; the decomposition rate of these hydrates is expected to depend on the interaction between these guest and water molecules. In this work, molecular dynamics simulation has been performed to illustrate the effect of guest molecules with different sizes and interaction strengths with water on structure I (SI) hydrate decomposition and hence the stability. The van der Waals interaction between water of hydrate cages and guest molecules is defined by Lennard Jones potential parameters. A wide range of parameter spaces has been scanned by changing the guest molecules in the SI hydrate, which acts as a model gas for occupying the small and large cages of the SI hydrate. All atomistic simulation results show that the stability of the hydrate is sensitive to the size and interaction of the guest molecules with hydrate water. The increase in the interaction of guest molecules with water stabilizes the hydrate, which in turn shows a slower rate of hydrate decomposition. Similarly guest molecules with a reasonably small (similar to Helium) or large size increase the decomposition rate. The results were also analyzed by calculating the structural order parameter to understand the dynamics of crystal structure and correlated with the release rate of guest molecules from the solid hydrate phase. The results have been explained based on the calculation of potential energies felt by guest molecules in amorphous water, hydrate bulk and hydrate-water interface regions.

}, issn = {1463-9076}, doi = {10.1039/c5cp00678c}, author = {Das, Subhadip and Baghel, Vikesh Singh and Roy, Sudip and Kumar, Rajnish} } @article { ISI:000363167000007, title = {Molecular Fe-complex as a catalyst probe for in-gel visual detection of proteins via signal amplification}, journal = {Chemical Communications}, volume = {51}, number = {83}, year = {2015}, month = {JUL}, pages = {15257-15260}, publisher = {ROYAL SOC CHEMISTRY}, type = {Article}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

We report the use of a molecular peroxidase mimic biuret-Fe-TAML for chemoselective labeling of proteins and the subsequent visual detection (\<0.1 pmoles) of the conjugate in a polyacrylamide gel by catalytic signal amplification. Use of this probe in activity based protein profiling (ABPP) of serine proteases is also demonstrated.

}, issn = {1359-7345}, doi = {10.1039/c5cc04399a}, author = {Kumari, Sushma and Panda, Chakadola and Mazumdar, Shyamalava and Sen Gupta, Sayam} } @article { ISI:000364830000010, title = {Molecular mechanism underlying recruitment and insertion of lipid-anchored LC3 protein into membranes}, journal = {Biophysical Journal}, volume = {109}, number = {10}, year = {2015}, month = {NOV}, pages = {2067-2078}, publisher = {CELL PRESS}, address = {600 TECHNOLOGY SQUARE, 5TH FLOOR, CAMBRIDGE, MA 02139 USA}, abstract = {

Lipid modification of cytoplasmic proteins initiates membrane engagement that triggers diverse cellular processes. Despite the abundance of lipidated proteins in the human proteome, the key determinants underlying membrane recognition and insertion are poorly understood. Here, we define the course of spontaneous membrane insertion of LC3 protein modified with phosphatidylethanolamine using multiple coarse-grain simulations. The partitioning of the lipid anchor chains proceeds through a concerted process, with its two acyl chains inserting one after the other. Concurrently, a conformational rearrangement involving the alpha-helix III of LC3, especially in the three basic residues Lys(65), Arg(68), and Arg(69), ensures stable insertion of the phosphatidylethanolamine anchor into membranes. Mutational studies validate the crucial role of these residues, and further live-cell imaging analysis shows a substantial reduction in the formation of autophagic vesicles for the mutant proteins. Our study captures the process of water-favored LC3 protein recruitment to the membrane and thus opens, to our knowledge, new avenues to explore the cellular dynamics underlying vesicular trafficking.

}, issn = {0006-3495}, doi = {10.1016/j.bpj.2015.09.022}, author = {Thukral, Lipi and Sengupta, Durba and Ramkumar, Amrita and Murthy, Divya and Agrawal, Nikhil and Gokhale, Rajesh S.} } @conference {45949, title = {Molecular sieves and ultrasound-assisted synthesis of novel 1,3,4-oxadiazole-2-thiones derivatives as potential antifungal agents}, booktitle = {19TH INTERNATIONAL ELECTRONIC CONFERENCE ON SYNTHETIC ORGANIC CHEMISTRY}, year = {2015}, publisher = {MDPI; Univ Sanitiago Compostila; SES; Flow Chemistry; REGAL S; Molecules}, organization = {MDPI; Univ Sanitiago Compostila; SES; Flow Chemistry; REGAL S; Molecules}, address = {ST. ALBAN-ANLAGE 66, BASEL, CH-4052, SWITZERLAND}, abstract = {

In the category of microorganism, fungi are considered as the special class of microbes responsible for opportunistic pathogenic infections in humans species. Due to the side effects of commercially available antifungal drugs and the emergence of new drug resistant fungal species in the past few years, has forced the researchers to search for novel and efficient antifungal drug molecules. The 1,3,4-oxadiazoles scaffold is associated with diverse biological activities. The multipurpose use of the Mannich bases in pharmaceutical chemistry promote us to prepare a new series of 5-(4-(benzyloxy)substituted phenyl)-3-((phenyl amino)methyl)-1,3,4oxadiazole-2(3H)-thione as antifungal agents. Herein, we report molecular sieves and ultrasound assisted synthesis of novel series of Mannich bases of the 5-substituted 1,3,4-oxadiazole-2-thiones by amino methylation with paraformaldehyde and substituted primary / secondary amines and their evaluation for antifungal activity. The structures of the newly synthesized compounds were determined by IR, NMR and Mass spectral study. The synthesized compounds exhibited interesting moderate to excellent antifungal activity against Candida albicans (NCIM 3557), Candida albicans(NCIM3471), Candida glabrata(NCIM3237), Cryptococcus neoformans (NCIM 3542), Cryptococcus neoformans(NCIM 3378), Aspergillus fumigates(NCIM 902), Aspergillus niger(NCIM 628) using Flucanazole as a standard reference drug. The synthesised compounds 6d, 6f,6g, 6h and 6j exhibited promising antifungal activity as antifungal agents.

}, keywords = {1, 3, 4-oxadiazoles, Antifungal activity, Mannich reaction, Molecular sieves, Ultrasound -assisted}, doi = {10.3390/ecsoc-19-b008}, author = {Nikalje, Anna Pratima G. and Nimbalkar, Ms Urja D. and Tupe, Santosh and Vazquez, Julio A. Seijas and Tato, Maria Pilar Vazquez}, editor = {Seijas, JA and Tato, MPV and Lin, SK} } @article { ISI:000362436800075, title = {Mono- and binuclear palladacycles via regioselective C-H bond activation: syntheses, mechanistic insights and catalytic activity in direct arylation of azoles}, journal = {RSC Advances}, volume = {5}, number = {99}, year = {2015}, month = {SEP}, pages = {81502-81514}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

{Regioselective C-H bond palladation of the hybrid pincer-type ligands, 3-R2PO-C6H4-1-(CH2NPr2)-Pr-i [(POCNiPr2)-P-R2-H; R = Ph (1a)

}, issn = {2046-2069}, doi = {10.1039/c5ra18289a}, author = {Pandey, Dilip K. and Khake, Shrikant M. and Gonnade, Rajesh G. and Punji, Benudhar} } @article { ISI:000363668200036, title = {Multifaceted core-shell nanoparticles: superparamagnetism and biocompatibility}, journal = {New Journal of Chemistry}, volume = {39}, number = {11}, year = {2015}, month = {AUG}, pages = {8513-8521}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

NicoreAgshell nanoparticles were synthesized by redox transmetallation reaction. Reduction potential match was encouraging to attempt the synthesis of the NicoreAushell system too. However, it could be achieved only after an effective surface modification on the Ni-core. Thorough characterization (UV-Vis spectroscopy, fluorescence spectroscopy, XRD, XPS, FTIR, TEM, and EDX) proved the necessity of surface modification and the success of synthesis of both types of core-shell structures. The chemical composition and topography were determined using STEM-HAADF analysis and EFTEM imaging. Fourier transform infrared (FTIR) spectroscopy confirmed the surface modification of Ni nanoparticles and the interactions involved between the ligands and metals (in the core and/or the shell) at various steps of the synthetic process. Even after the formation of the noble metal shell, the magnetic core was found to retain its superparamagnetic nature. In addition, the Au-shell protected the core from aerial oxidation and decreased toxicity as compared to pristine Ni nanoparticles as observed by MTT assay on normal cells (PBMCs).

}, issn = {1144-0546}, doi = {10.1039/c5nj01481f}, author = {Sardar, Debasmita and Neogi, S. K. and Bandyopadhyay, Sanjoy and Satpati, Biswarup and Ahir, Manisha and Adhikary, Arghya and Jain, Ruchi and Gopinath, Chinnakonda S. and Bala, Tanushree} } @article { ISI:000363068400047, title = {Multifaceted thermodynamics of Pb-n (n=16-24) clusters: a case study}, journal = {Journal of Physical Chemistry C}, volume = {119}, number = {41}, year = {2015}, month = {OCT}, pages = {23698-23707}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Thermodynamic response of small clusters is a challenging area of exploration, both experimentally and theoretically. In this article, we study the thermodynamic behavior of small Pb clusters (size 16-24) using Born-Oppenheimer molecular dynamics. A new ground state structure is reported for Pb-20. Except for Pb-21, all clusters fragment at temperatures above T-m[bulk] and show no signs of melting. Characteristic behavior like restricted diffusion and solid solid transition is discussed in detail. Variation in the isomerization temperature of these clusters is explained using the bond length analysis. Root mean square bond length fluctuations (delta(rms)) along with distribution of atoms about center of mass of the cluster as a function of time and distance-energy (DE) plots are used to bring out the essential features of Pb cluster thermodynamics. Analysis carried out using these parameters, and their interpretation regarding state of the system, are discussed in detail. We highlight that it is not possible to define {\textquoteleft}{\textquoteleft}liquid state{\textquoteright}{\textquoteright} for these small clusters, in the conventional frame of understanding.

}, issn = {1932-7447}, doi = {10.1021/acs.jpcc.5b05250}, author = {Susan, Anju and Kaware, Vaibhav and Joshi, Kavita} } @article { ISI:000344474900030, title = {Multifunctional polyaniline-tin oxide (PANI-SnO2) nanocomposite: synthesis, electrochemical, and field emission investigations}, journal = {Journal of Applied Polymer Science}, volume = {132}, number = {5}, year = {2015}, month = {FEB}, pages = {Article Number: 41401}, publisher = {WILEY-BLACKWELL}, address = {111 RIVER ST, HOBOKEN 07030-5774, NJ USA}, abstract = {

Synthesis of PANI-SnO2 nanocomposite has been performed using a simple two step chemical oxidative polymerization route. The structural, morphological and chemical properties of the as-synthesized PANI-SnO2 nanocomposite have been revealed by various characterization techniques such as SEM, TEM, XRD, FTIR, and XPS. Interestingly the as-synthesized PANI-SnO2 nanocomposite exhibits supercapacitance value of 721 F g(-1) with energy density 64 Wh kg(-1), which is noticed to be higher than that of pristine SnO2 and PANI nanostructures. Furthermore, the galvanostatic charge-discharge characteristics revealed pseudocapacitive nature of the PANI-SnO2 nanocomposite. The estimated values of charge transfer resistance and series resistance estimated from the Nyquist plot are found to be lower. Along with the supercapacitive nature, PANI-SnO2 nanocomposite showed promising field emission behavior. The threshold field, required to draw emission current density of 1 A/cm(2), is observed to be 0.90 V/m and emission current density of 1.2 mA/cm(2) has been drawn at applied field of approximate to 2.6 V/m. The emission current stability investigated at preset values of 0.02 and 0.1 mA/cm(2) is observed to be fairly stable over duration of more than 3 h. The enhanced supercapacitance values, as well as, the promising field emission characteristics are attributed to the synergic effect of SnO2 nanoparticles and PANI nanotubes. (c) 2014 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2015, 132, 41401.

}, keywords = {conducting polymers, Electrochemistry, nanostructured polymers, surfaces and interfaces}, issn = {0021-8995}, doi = {10.1002/app.41401}, author = {Patil, Sandip S. and Harpale, Kashmira V. and Koiry, Shankar P. and Patil, Kashinath R. and Aswal, Dinesh K. and More, Mahendra A.} } @article {42975, title = {Multifunctional silica nanoparticles for pancreatic cancer specific drug delivery and bioimaging}, journal = {Journal of Chemistry \& Applied Biochemistry}, volume = {2}, year = {2015}, month = {JUN}, abstract = {

Mesoporous silica nanoparticles (MSN) have attracted increasing interest as drug carriers due to their biocompatibility and robustness. In this analysis we explored the potential of MSN as nanotheranostic platform for pancreatic cancer specific drug delivery and bioimaging. Pancreatic cancer is the most fatal cancer and due to its high mortality and low prognosis it is imperative to develop new methods for early diagnosis and therapy of this cancer. Though traditionally organic dyes, quantum dots and fluorescent agents are used for bioimaging but here we have utilized graphene quantum dots (GQDs) for bioimaging due to their superior biocompatibility and fluorescence properties. MSN were loaded with gemcitabine; the most preferred drug for pancreatic cancer. MSN and GQDs were characterized by SEM, TEM, FT-IR etc and the efficacy of nanoformulation was determined by MTT assay.

}, author = {Nigam, Preeti and Sarkar, Dhiman} } @article { ISI:000369637800040, title = {Myroides indicus sp nov., isolated from garden soil}, journal = {International Journal of Systematic and Evolutionary Microbiology}, volume = {65}, number = {11}, year = {2015}, month = {NOV}, pages = {4008-4012}, publisher = {SOC GENERAL MICROBIOLOGY}, address = {MARLBOROUGH HOUSE, BASINGSTOKE RD, SPENCERS WOODS, READING RG7 1AG, BERKS, ENGLAND}, abstract = {

A novel aerobic, non-motile, rod-shaped, catalase-and oxidase-positive bacterial strain, designated UKS3(T), was isolated from garden soil, and subjected to polyphasic taxonomic analysis. Strain UKS3(T) formed whitish, viscous colonies on nutrient agar and was Gram-staining negative. Phylogenetic analysis, based on 16S rRNA gene sequence, showed that maximum pairwise similarity occurs with representatives of the genus Myroides. The most closely related species include Myroides marinus JS-08(T) (92.7 \% sequence similarity), Myroides phaeus MY15(T) (92.7 \%), Myroides odoratus DSM 2801(T) (91.5 \%) and Myroides odoratimimus CCUG 39352(T) (91.4 \%). Strain UKS3(T) contained menaquinone-6 (MK-6) as the major respiratory quinone and iso-C-15 : 0 (40.2 \%), anteiso-C-15 : 0 (9.4 \%) and iso-C-17 : 0 3-OH (8.5 \%) as major fatty acids. Phosphatidylethanolamine, phospholipids and three aminolipids were the major polar lipids. The DNA G + C content of strain UKS3(T) was 36.8 +/- 2.0 mol\%. On the basis of phenotypic, chemotaxonomic and molecular analysis, strain UKS3(T) represents a novel species of the genus Myroides, for which the name Myroides indicus sp. nov., is proposed. The type strain is UKS3(T) (= DSM 28213(T) = NCIM 5555(T)).

}, issn = {1466-5026}, doi = {10.1099/ijsem.0.000530}, author = {Ram, Hari and Kumar, Alok and Thomas, Lebin and Dastager, Syed Gulam and Mawlankar, Rahul R. and Singh, Ved Pal} } @article { ISI:000377003800038, title = {M. V. Bhatt (1924-2016)}, journal = {Current Science}, volume = {110}, number = {10}, year = {2016}, month = {MAY}, pages = {2026-2028}, publisher = {INDIAN ACAD SCIENCES}, address = {C V RAMAN AVENUE, SADASHIVANAGAR, P B \#8005, BANGALORE 560 080, INDIA}, issn = {0011-3891}, author = {Shashidhar, M. S. and Periasamy, M.} } @article { ISI:000374196000022, title = {Mechanically tunable curcumin incorporated polyurethane hydrogels as potential biomaterials}, journal = {Chemistry of Materials}, volume = {28}, number = {7}, year = {2016}, month = {APR}, pages = {2120-2130}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

We report here on the one-pot synthesis and characterization of curcumin incorporated polyethylene glycol polyurethane (PU-CUR) hydrogels using PEG-4000, 4, 4{\textquoteright}-methylenebis (cyclohexyl isocyanate), curcumin in the presence of a cross-linker, 1,2,6 hexanetriol (HT). Besides the physical entrapment, curcumin also provides a partial cross linking in the 3-D structure of the hydrogel. The degree of swelling in hydrogels could be controlled by varying the amount of HT as well as curcumin. The structural characterization of hydrogels was performed using Fourier transform infrared spectroscopy, high-resolution mass spectrometry, UV and fluorescence spectroscopy. The wide-angle X-ray scattering studies revealed the existence of crystalline domains of PEG, and the small-angle X-ray scattering studies showed the presence of lamellar microstructures. Porous structure in the hydrogel was created by cryogenic treatment and lyophilization. Scanning electron microscopy and microcomputed tomography imaging of hydrogels showed the presence of interconnected pores. The mechanical strength of the hydrogels was measured using a universal testing machine. The observed tensile and breaking compression strengths for the equilibrium swollen gels were found to be in the range of 0.22-0.73 MPa and 1.65-4.6 MPa, respectively. Detailed in vitro biological experiments showed the biocompatibility of gels, cytostatic dosage of curcumin, selective toxicity toward cancer cell lines, and antibacterial property. These gels show promising applications as scaffolds and implants in tissue engineering.

}, issn = {0897-4756}, doi = {10.1021/acs.chemmater.5b04964}, author = {Divakaran, Anumon V. and Azad, Lal Busher and Surwase, Sachin S. and Torris, Arun A. T. and Badiger, Manohar V.} } @article {45634, title = {Mechanistic and spectroscopic investigations of Ru3+-catalyzed oxidative degradation of azidothymidine by heptavalent manganese at environmentally relevant pH}, journal = {Desalination and Water Treatment}, volume = {57}, year = {2016}, month = {DEC}, pages = {28349-28362}, type = {Article}, abstract = {

The rapid increase in the population across the world has increased the consumption of pharmaceutical substances. These pharmaceutical substances have penetrated into the water through various ways. Mechanistic and spectroscopic investigations of Ru3+-catalyzed oxidative degradation of azidothymidine (AZT) by heptavalent manganese was studied for the first time. The values of pH-dependent apparent second-order rate constant show that Ru3+ accelerates the rate of the oxidative degradation of AZT by heptavalent manganese eight times faster than uncatalyzed reaction. Ru3+ catalytic oxidative degradation of AZT by heptavalent manganese was greatly depending on the pH. The removal of the AZT by heptavalent manganese in the presence of Ru3+ shows unit order with respect to heptavalent manganese, Ru3+, and AZT. The influences of dielectric constant, ionic strength, pH, addition of monomer, variation in catalyst concentration, etc. on the rate of the reaction were studied thoroughly and discussed in detail. The eight different products produced during the reaction were analyzed using the high-resolution mass spectrometry. Activation parameters were determined from variation in temperature during the reaction. The catalytic plausible mechanism was projected in which Ru3+ is oxidized to higher oxidation states of ruthenium by heptavalent manganese at environmentally relevant pH.

}, keywords = {Azidothymidine, catalysis, Degradation, Heptavalent manganese, kinetics, Mechanism}, issn = {1944-3994}, doi = {10.1080/19443994.2016.1187090}, author = {Kulkarni, Raviraj M. and Bhamare, Vijaykumar S. and Santhakumari, B.} } @article {42739, title = {Mechanistic insights into pincer-ligated palladium-catalyzed arylation of azoles with aryl Iodides: evidence of a Pd-II-Pd-IV-Pd-II pathway}, journal = {Organometallics}, volume = {35}, year = {2016}, month = {MAR}, pages = {875{\textendash}886}, abstract = {

Pincer-based (R2POCNR'2)PdCl complexes along with CuI cocatalyst catalyze the arylation of azoles with aryl iodides to give the 2-arylated azole products. Herein, we report an extensive mechanistic investigation for the direct arylation of azoles involving a well-defined and highly efficient (iPr2POCNEt2)PdCl (2a) catalyst, which emphasizes a rare PdII{\textendash}PdIV{\textendash}PdII redox catalytic pathway. Kinetic studies and deuterium labeling experiments indicate that the C{\textendash}H bond cleavage on azoles occurs via two distinct routes in a reversible manner. Controlled reactivity of the catalyst 2a underlines the iodo derivative (iPr2POCNEt2)PdI (3a) to be the resting state of the catalyst. The intermediate species (iPr2POCNEt2)Pd-benzothiazolyl (4a) has been isolated and structurally characterized. A determination of reaction rates of compound 4a with electronically different aryl iodides has revealed the kinetic significance of the oxidative addition of the C(sp2){\textendash}X electrophile, aryl iodide, to complex 4a. Furthermore, the reactivity behavior of 4a suggests that the arylation of benzothiazole proceeds via an oxidative addition/reductive elimination pathway involving a (iPr2POCNEt2)PdIV(benzothiazolyl)(Ar)I species, which is strongly supported by DFT calculations.

}, doi = {10.1021/acs.organomet.6b00003}, author = {Khake, Shrikant M. and Jagtap, Rahul A. and Dangat, Yuvraj B. and Gonnade, Rajesh G. and Vanka, Kumar and Punji, Benudhar} } @article { ISI:000369665800035, title = {Mechanochemically synthesized covalent organic framework as a proton-conducting solid electrolyte}, journal = {Journal of Materials Chemistry A}, volume = {4}, number = {7}, year = {2016}, month = {JAN}, pages = {2682-2690}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Mechanochemistry has become an increasingly important synthetic tool for a waste-free environment. However, the poor quality of the so-derived materials in terms of their crystallinity and porosity has been their major drawback for any practical applications. In this report, we have for the first time successfully leveraged such characteristics to show that the mechanochemically synthesized bipyridine based covalent organic framework (COF) outperforms its conventional solvothermal counterpart as an efficient solid-state electrolyte in PEM fuel cells. Marking the first such attempt in COFs, a Membrane Electrode Assembly (MEA) fabricated using the mechanochemically synthesized COF was observed to inhibit the fuel crossover and build up a stable Open Circuit Voltage (OCV = 0.93 V at 50 degrees C), thereby establishing itself as an effective solid electrolyte material (with a proton conductivity of 1.4 x 10(-2) S cm(-1)), while the solvothermally synthesized COF proved ineffective under similar conditions.

}, issn = {2050-7488}, doi = {10.1039/c5ta10521h}, author = {Shinde, Digambar Balaji and Aiyappa, Harshitha Barike and Bhadra, Mohitosh and Biswal, Bishnu P. and Wadge, Pritish and Kandambeth, Sharath and Garai, Bikash and Kundu, Tanay and Kurungot, Sreekumar and Banerjee, Rahul} } @inbook {45865, title = {Memory booster plant Bacopa monniera (brahmi): biotechnology and molecular aspects of bacoside biosynthesis}, booktitle = {Medicinal plants - recent advances in research and development}, year = {2016}, pages = {167-189}, publisher = {Springer }, organization = {Springer }, address = {Singapore}, abstract = {Bacopa monniera (Brahmi) has been used in the Ayurvedic system of medicine as a brain tonic, memory enhancer, antianxiety, cardiotonic, anticancer, anti-inflammatory, analgesic, and anticonvulsant agent since ancient times. These pharmacological properties are mainly attributed to the triterpenoid saponins present in the extracts of the plant. Biosynthesis of triterpenoid saponins starts from the isoprenoid pathway through farnesyl pyrophosphate by cyclization of 2,3-oxidosqualene, resulting in the formation of triterpenoid backbones. The plant produces relatively smaller amounts of bacosides, and to overcome this shortage, a large amount of biomass is used in the pharmaceutical preparations. Despite a wealth of medicinal importance, the molecular characterization and pathway engineering of bacoside biosynthesis in Bacopa remain unexplored. In this chapter, we have briefly discussed the research findings on in vitro plant regeneration, genetic transformation, and molecular characterization of some of the genes involved in the biosynthesis of bacosides.}, isbn = {978-981101085-9}, issn = {978-981101084-2}, doi = {10.1007/978-981-10-1085-9_6}, author = {Vishwakarma, R. K. and Kumari, U. and Khan, B. M.} } @inbook {45866, title = {Metabolic engineering: achieving new insights to ameliorate metabolic profiles in Withania somnifera}, booktitle = {Medicinal plants - recent advances in research and development}, year = {2016}, pages = {191-214}, publisher = {Springer }, organization = {Springer }, address = {Singapore}, abstract = {Withania somnifera, commonly known as Indian ginseng, has been used for centuries in Ayurvedic system of medicine for its antitumor, antioxidant, antiaging, antiserotogenic, and antistress activities. The various medicinal properties of the plant are accredited to the steroidal lactones (withanolides) present in the plant. Withanolides are synthesized by diverting the metabolite flux away from the isoprenoid pathway by the reductive condensation of farnesyl diphosphate to squalene through the activity of the enzyme squalene synthase. This enzyme squalene synthase is a major branch point involved in the regulation of withanolides. Owing to low concentrations of these bioactive compounds in plant, large biomass is utilized for the preparation of medicinal formulations in pharmaceutical industries to fulfill the growing commercial demand. To protect Withania spp. from becoming an endangered species, the activity of squalene synthase has been well exploited. This chapter is focused on the engineering of isoprenoid biosynthetic pathway in W. somnifera by the introduction of squalene synthase gene to improve the yield of desired product. }, issn = {978-981101085-9;978-981101084-2}, doi = {10.1007/978-981-10-1085-9_7}, author = {Patel, N. and Patel, P. and Khan, B. M.} } @article {43416, title = {Metabolic syndrome - a truly psychosomatic disorder? a global hypothesis}, journal = {Medical Hypotheses}, volume = {97}, year = {2016}, month = {DEC}, pages = {46-53}, abstract = {Exact cause of the metabolic syndrome [MS], a global epidemic, is still unclear. Man has same fundamental needs to live as animals but modern man{\textquoteright}s life-style compels him to acquire certainty of resources for all his needs in a complex social network. Today money has become the sole life essential need. Contrarily none of the animals needs to earn money. Brain is also an organ of the human body with a unique thought process to define logical actions to achieve a person{\textquoteright}s goals. This way life is a flow of desires followed by logical actions. The person struggles to attain desired goals via the allostatic load but a perceived insurmountable threat can make his flow of life stalled to freeze him. Published data from varied branches of medical science indicates role of hormones in overall homeostasis. Particularly multifaceted role of serotonin is well documented. Adrenalin being the primary mediator of Cod cycle is also well known. From the integration of observations from published data with reference to common human{\textquoteright}s modern lifestyle, it is hypothesized that a perceived trapped situation in life creates acute chaos of thoughts in brain, which results in acute excess of stress hormones and concurrent depletion of resting hormones, which in turn triggers MS. In global terms, MS indicates an acute imbalance of a few hormones and implies psychosomatic roots of the disorder. This may pave a better way in deciding a personalized holistic protocol with combination of counter regulatory psychoactive medications. (C) 2016 Elsevier Ltd. All rights reserved.}, doi = {10.1016/j.mehy.2016.10.015}, author = {Ghike, Shrikant Madhukar} } @article {43053, title = {Metal phosphine-sulfonate acetonitrile complex for insertion copolymerization of functional olefins}, number = {PCT/IN2015/050107}, year = {2016}, month = {MAR}, type = {Application}, edition = {C07F9/50, C07F15/00}, chapter = {WO2016038631 A1}, address = {India}, issn = {WO2016038631 A1}, author = {Chikkali, Samir H. and Gaikwad, Shahaji R.} } @article {43637, title = {Micropropagation of Semecarpus anacardium L. from mature tree-derived nodal explants}, journal = {Plant Biosystems}, volume = {150}, year = {2016}, month = {JAN}, pages = {942-952}, abstract = {A protocol was established for micropropagation of Semecarpus anacardium L. from mature tree-derived twigs. Sixty percent of aseptic cultures were obtained by surface sterilization with Bavistin, liquid detergent, and cefotaxime. Elongated twigs collected before flowering were optimum for in vitro culture initiation. Meristematic activity was triggered at all concentrations of thidiazuron (TDZ) incorporated into Woody Plant Medium. TDZ suppressed elongation of axillary buds, resulting into swollen meristems and upon its elimination multiple shoot primordia formation and differentiation were noted. Differentiation and shoot elongation were slower in explants pre-cultured with higher concentrations of TDZ. Swollen axillary meristems pre-cultured on TDZ (9.08 and 13.62 mu M) failed to differentiate, whereas TDZ at 2.27 mu M was optimal for shoot differentiation and elongation. Multiple bud induction was favored by 4.45 mu M of TDZ. Differentiation of multiple shoot primordia by repeated subculturing on growth regulator-free medium and rooting was 100\% in filter-paper supported half-strength liquid medium containing 7.38mM IBA. Rooting was 90\% in shoots placed directly in half-strength liquid medium with 2.46 mu M IBA. Rooted plantlets hardened in soil: sand mixture (1:1) were transferred to green house. Genetic uniformity of in vitro raised clones with mother plant was confirmed by Inter-Simple Sequence Repeat markers.}, doi = {10.1080/11263504.2014.993741}, author = {Panda, B. M. and Mehta, U. J. and Hazra, S.} } @article {43595, title = {Minute-made activated porous carbon from agro-waste for Li-ion battery anode using a low power microwave oven}, journal = {Electrochimica ACTA}, volume = {212}, year = {2016}, month = {SEP}, pages = {535-544}, abstract = {We demonstrate a very simple, cost-effective and superfast process for making Li-ion battery (LIB) anode grade carbon from agro-waste in the form of sugarcane bagasse using a low power microwave system. Activation of this bagasse derived carbon is carefully optimized by using various weight ratios of KOH to obtain the desired properties of functional carbon in terms of porosity and electrical conductivity. Low equivalent series resistance (ESR), low charge transfer resistance with good electrical conductivity, and optimum porosity for efficient ion diffusion make this carbon a good candidate for Li-ion battery anode material rendering a reversible capacity of 757 mAhg (1) at a current density of 100 mAg (1) and a good cycling performance at high current rates. (C) 2016 Elsevier Ltd. All rights reserved.}, doi = {10.1016/j.electacta.2016.07.011}, author = {Agarkar, Shruti and Yadav, Poonam and Fernandes, Rohan and Kothari, Dushyant and Suryawanshi, Anil and Ogale, Satishchandra} } @article {43354, title = {Mixing of medium viscosity liquids in a stirred tank with fractal impeller}, journal = {Theoretical Foundations of Chemical Engineering}, volume = {50}, year = {2016}, month = {NOV}, pages = {914-921}, abstract = {Mixing of viscous liquids in a stirred tank is a daunting task. The present paper explores the possibility of using a fractal impeller for mixing of viscous liquids in a stirred tank. The analysis includes power consumptions characteristics, mixing characteristics and the flow patterns in the stirred tank. Ultrasonic velocity profiler (UVP) was used to measure the local velocities in the stirred tank. Fractal impeller found to exhibit different power consumption characteristics than known for conventional impellers. For the range of viscosities 0.58-0.192 Pa s, mixing time found to be directly proportional to the power consumption per unit mass. The normalised mean radial velocity profiles were found to be independent of fluid viscosities studied in the present work.}, doi = {10.1134/S0040579516060105}, author = {Mule, Gunwant M. and Kulkarni, Amol A.} } @article { ISI:000370101800013, title = {Mixing studies in unbaffled stirred tank reactor using electrical resistance tomography}, journal = {Flow Measurement and Instrumentation}, volume = {47}, year = {2016}, month = {MAR}, pages = {110-121}, publisher = {ELSEVIER SCI LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND}, abstract = {

Unbaffled stirred tanks are extensively used in chemical process industries for variety of applications including semi-batch reactions. In un-baffled stirred tanks, impeller rotation generates a vortex and reactants are added into this vortex. There is a growing interest towards understanding the mixing performance of such unbaffled stirred vessels. The present work is aimed at providing experimental results on mixing time and solid particle distribution inside an unbaffled vessel using electrical resistance tomography (ERT). A methodology for using ERT for characterizing vortex and mixing in unbaffled stirred vessel was established. The ERT was used to measure the mixing time with and without solid particles (glass beads, 250 mu m) in a stirred reactor. In this study, ERT technique was effectively applied for imaging solid-liquid flow and developed suitable data processing methodologies. It observed that estimated liquid phase mixing time for Un-baffled vessel was more as compared to baffled vessel. Radial solid concentration profiles showed Gaussian distribution inside the vessel. The presented methodology of using ERT and experimental results will be useful for designing and estimating mixing and solid distribution in unbaffled stirred tanks. (C) 2016 Elsevier Ltd. All rights reserved.

}, keywords = {ERT, Mixing time, Radial solid concentration, Unbaffled stirred tank}, issn = {0955-5986}, doi = {10.1016/j.flowmeasinst.2016.01.003}, author = {Sardeshpande, Madhavi V. and Kumar, Gaurav and Aditya, T. and Ranade, Vivek V.} } @article {43420, title = {Modified photo-electrochemical and photo-voltaic properties of solvothermally crystallised TiO2 nanotube arrays}, journal = {Journal of Materials Science-Materials in Electronics}, volume = {27}, year = {2016}, month = {DEC}, pages = {12427-12437}, abstract = {TiO2 nanotube arrays formed by electrochemical anodization of Ti metal foil are crystallized through a solvothermal technique at 200 A degrees C (as compared to conventional annealing at 550 A degrees C), which results in anatase phase with granular morphology. The photo-current measurements reveal a higher current-density under the visible light for solvothermally crystallized samples. The photo-current behavior has been analysed and correlated with defect state characterization using X-ray photo-electron spectroscopy, Photo-luminescence, Electron paramagnetic resonance and Mott-Schottky measurements. These studies indicate an oxygen vacancy related defect state at 1.14 eV below the conduction band. Also, the density of defect states in solvothermally crystallised samples is an order of magnite, the photo-voltaic properties are studied through dye-sensitised solar cells. I-Vude higher than that in conventionally annealed samples. Furthermor characteristics of DSSC fabricated with solvothermally crystallised samples show comparable efficiency but higher dye-adsorption with respect to the conventionally annealed samples. Such a comparable efficiency at a lower thermal budget leads to reduced {\textquoteright}energy pay-back time{\textquoteright} in solar cells fabricated with solvothermally crystallised TiO2 nanotube arrays. Finally, we demonstrate a proof-of-concept design of flexible solar cell based on TiO2 nanotubes grown on Kapton substrate and crystallised through the solvothermal technique.}, doi = {10.1007/s10854-016-5248-0}, author = {Banki, Manmadha Rao and Tathavadekar, Mukta and Chunchu, Venkatrao and Roy, Somnath C.} } @article { ISI:000382079800019, title = {Modulation of charge carrier mobility by side-chain engineering of bi(thienylenevinylene)thiophene containing PPE-PPVs}, journal = {RSC Advances}, volume = {6}, number = {57}, year = {2016}, month = {MAY}, pages = {51642-51648}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Four 2-dimensional conjugated poly(p-phenylene-ethynylene)-alt-poly(p-phenylene-vinylene) polymers containing a lateral bi(thienylenevinylene)thiophene unit (BTE-PVs) were synthesised and characterised. The investigated polymers share the same conjugated structure, but differ in the anchoring positions of solubilising linear octyloxy/branched 2-ethylhexyloxy side-chains. UV-vis spectra of the polymers in dilute chloroform solutions and as thin films were studied. X-Ray diffraction patterns as well as the bulk charge transport of polymer films cast from chlorobenzene solutions were also investigated. A dramatic effect of the solubilising side-chains on the charge carrier mobility of BTE-PV films was observed, with bulk hole mobility values ranging between 1.3 x 10(-5) cm(2) V-1 s(-1) and 2.2 x 10(-2) cm(2) V-1 s(-1), which is not ascribable to evident structural variations of the polymer films. It is shown that the combination of linear octyloxy and branched 2-ethylhexyloxy side-chains is favorable for the charge transport properties of BTE-PVs, compared to the incorporation of only linear or only branched side-chains.

}, issn = {2046-2069}, doi = {10.1039/c6ra00858e}, author = {Jadhav, Rupali R. and Camaioni, Nadia and Oppelt, Kerstin and Tinti, Francesca and Gazzano, Massimo and Fattori, Valeria and Wadgaonkar, Prakash P. and Rathgeber, Silke and Hoppe, Harald and Egbe, Daniel A. M.} } @article { ISI:000374286500004, title = {Molecular cloning and characterization of O-methyltransferase from mango fruit (mangifera indica cv. alphonso)}, journal = {Molecular Biotechnology}, volume = {58}, number = {5}, year = {2016}, month = {MAY}, pages = {340-350}, publisher = {HUMANA PRESS INC}, address = {999 RIVERVIEW DRIVE SUITE 208, TOTOWA, NJ 07512 USA}, abstract = {

Flavour of ripe Alphonso mango is invariably dominated by the de novo appearance of lactones and furanones during ripening. Of these, furanones comprising furaneol (4-hydroxy-2,5-dimethyl-3(2H)-furanone) and mesifuran (2,5-dimethyl-4-methoxy-3(2H)-furanone) are of particular importance due to their sweet, fruity caramel-like flavour characters and low odour detection thresholds. We isolated a 1056 bp complete open reading frame of a cDNA encoding S-adenosyl-l-methionine-dependent O-methyltransferase from Alphonso mango. The recombinantly expressed enzyme, MiOMTS showed substrate specificity towards furaneol and protocatechuic aldehyde synthesizing mesifuran and vanillin, respectively, in an in vitro assay reaction. A semi-quantitative PCR analysis showed fruit-specific expression of MiOMTS transcripts. Quantitative real-time PCR displayed ripening-related expression pattern of MiOMTS in both pulp and skin of Alphonso mango. Also, early and significantly enhanced accumulation of its transcripts was detected in pulp and skin of ethylene-treated fruits. Ripening-related and fruit-specific expression profile of MiOMTS and substrate specificity towards furaneol is a suggestive of its involvement in the synthesis of mesifuran in Alphonso mango. Moreover, a significant trigger in the expression of MiOMTS transcripts in ethylene-treated fruits point towards the transcriptional regulation of mesifuran biosynthesis by ethylene.

}, keywords = {Ethylene, expression, Flavour, Mango, Mesifuran, Ripening}, issn = {1073-6085}, doi = {10.1007/s12033-016-9933-2}, author = {Chidley, Hemangi G. and Oak, Pranjali S. and Deshpande, Ashish B. and Pujari, Keshav H. and Giri, Ashok P. and Gupta, Vidya S.} } @article {43444, title = {Molecular cloning and in silico studies of physiologically significant trehalase from drosophila melanogaster}, journal = {International Journal of Biological Macromolecules}, volume = {92}, year = {2016}, month = {NOV}, pages = {282-292}, abstract = {Trehalase, a physiologically important glycosidase is known for its crucial role in insect glycometabolism and stress recovery. The present study describes the molecular cloning of a gene fragment, encoding the catalytically active trehalase from Drosophila melanogaster (DmTre) and its heterologous expression in Escherichia coli. The 1275 bp gene was overexpressed in two different vectors viz., pET28a and pCOLD TF and investigated for variable soluble expression, purification and activity of the recombinant enzyme with optimum pH and temperature of enzyme as 6 and 55 degrees C, respectively. The sequence was characterized in silico by subjecting it to homology search, multiple sequence alignment and phylogenetic tree construction revealing its identity to other trehalases which belong to glycoside hydrolase family 37. The deduced amino acid sequence and modeled 3D structure of DmTre possessed all features of trehalase superfamily, including signature motifs and catalytic domain. The active site pocket of recombinant DmTre was compared with the crystal structure of E. coli trehalase identifying Glu424 and Asp226 as the putative catalytic residues. Additionally, enzyme-substrate docking suggests possible involvement of other residues in the catalysis along with Asp226. The present study holds significance in understanding the structural aspects of Drosophila trehalase in spite of unavailabilty of eukaryotic trehalase crystal structure. (C) 2016 Elsevier B.V. All rights reserved.}, doi = {10.1016/j.ijbiomac.2016.06.097}, author = {Shukla, Ekta and Thorat, Leena and Bhavnani, Varsha and Bendre, Ameya D. and Pal, J. K. and Nath, B. B. and Gaikwad, Sushama M.} } @article { ISI:000368702300006, title = {Molecular interaction of selected phytochemicals under the charged environment of Plasmodium falciparum chloroquine resistance transporter (PfCRT) model}, journal = {Journal of Biomolecular Structure \& Dynamics}, volume = {34}, number = {2}, year = {2016}, month = {FEB}, pages = {290-303}, publisher = {TAYLOR \& FRANCIS INC}, address = {530 WALNUT STREET, STE 850, PHILADELPHIA, PA 19106 USA}, abstract = {

Phytochemicals of Catharanthus roseus Linn. and Tylophora indica have been known for their inhibition of malarial parasite, Plasmodium falciparum in cell culture. Resistance to chloroquine (CQ), a widely used antimalarial drug, is due to the CQ resistance transporter (CRT) system. The present study deals with computational modeling of Plasmodium falciparum chloroquine resistance transporter (PfCRT) protein and development of charged environment to mimic a condition of resistance. The model of PfCRT was developed using Protein homology/analogy engine (PHYRE ver 0.2) and was validated based on the results obtained using PSI-PRED. Subsequently, molecular interactions of selected phytochemicals extracted from C. roseus Linn. and T. indica were studied using multiple-iterated genetic algorithm-based docking protocol in order to investigate the translocation of these legends across the PfCRT protein. Further, molecular dynamics studies exhibiting interaction energy estimates of these compounds within the active site of the protein showed that compounds are more selective toward PfCRT. Clusters of conformations with the free energy of binding were estimated which clearly demonstrated the potential channel and by this means the translocation across the PfCRT is anticipated.

}, keywords = {homology modeling, molecular dynamics, Plasmodium falciparum chloroquine, resistance transporter model}, issn = {0739-1102}, doi = {10.1080/07391102.2015.1028449}, author = {Patel, Saumya K. and Khedkar, Vijay M. and Jha, Prakash C. and Jasrai, Yogesh T. and Pandya, Himanshu A. and George, Linz-Buoy and Highland, Hyacinth N. and Skelton, Adam A.} } @article { ISI:000380054400005, title = {Molecular-Pillar-supported functionalized reduced graphene-oxide for energy efficient lubrication}, journal = {Advanced Materials Interfaces}, volume = {3}, number = {13}, year = {2016}, month = {JUL}, pages = {1600161}, publisher = {WILEY-BLACKWELL}, address = {111 RIVER ST, HOBOKEN 07030-5774, NJ USA}, abstract = {

Molecular-pillar-supported basal plane of reduced graphene oxide (rGO) is fabricated by polymerizing polyaniline (PANI). In the presence of poly(ethylene glycol) (PEG200), the gamma-radiolysis is used for modifying the functionalization and improving the structural symmetry of PANI and PEG grafted rGO (PANI-PEG-g-rGO). The PANI is covalently and noncovalently grafted onto the surface of the graphene sheets. Carboxyl groups of rGO are linked to the nitrogen atoms in the PANI backbone and an accompanying noncovalent interaction between alkyl chains of grafted PANI and hydrooxylated rGO is formed. Raman and Fourier transform infra-red results confirm existence of stretching vibrations of benzenoid and quinonoid rings in PANI-PEG-g-rGO-functionalized composite, indicating grafting between PANI and rGO through pi-pi interaction. Furthermore, PEG-functionalization through hydrogen bonding with rGO is confirmed when hydroxyl group from the rGO combines with oxygen of PEG. X-ray photoelectron spectroscopy reveals significant increase in carbon, while loading PANI network with rGO followed by gamma-irradiation. Antifriction and antiwear properties of graphene nanocomposite are considerably enhanced to 68.4\% and 48\%, respectively, as compared to pristine PEG. The unique lubrication properties are explained by PEG functionalized molecular PANI-pillar structure across basal plane of rGO.

}, issn = {2196-7350}, doi = {10.1002/admi.201600161}, author = {Gupta, Bhavana and Kumar, Niranjan and Panda, Kalpataru and Melvin, Ambrose A. and Joshi, Shailesh and Dash, Sitaram} } @article { ISI:000379577800033, title = {Molecules with O-acetyl group protect protein glycation by acetylating lysine residues}, journal = {RSC Advances}, volume = {6}, number = {70}, year = {2016}, month = {JUL}, pages = {65572-65578}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Pharmaceutical intervention for reduction of advanced glycation end products (AGEs) is considered as a therapeutic strategy to attenuate the pathogenesis of diabetes. Many molecules have been reported to possess antiglycation activity, one such example is acetylsalicylic acid (aspirin). It protects proteins from glycation by acetylating the lysine residues. Therefore, in this study we have synthesized and screened molecules containing free N-acetyl, O-acetyl and acetophenone groups. All the selected molecules in this study showed glycation inhibition but interestingly, only molecules with O-acetyl but not N-acetyl and acetophenone groups were capable of acetylating lysine residue. Furthermore, we have demonstrated that pre-acetylation or aspirin treatment prior to the induction of diabetes helps in reducing HbA1c and AGE formation in the streptozotocin induced diabetic mice. Hence pre-acetylation may have an additional therapeutic efficacy of reducing AGE levels in vivo. Incorporation of O-acetyl group into anti-diabetic molecules could be a useful strategy, as it may have an additive effect in reducing AGEs. Identification of such novel acetylating agents represents a new area in the drug discovery process.

}, issn = {2046-2069}, doi = {10.1039/c6ra11313c}, author = {Vannuruswamy, Garikapati and Jagadeeshaprasad, Mashanipalya G. and Kashinath, K. and Kesavan, Suresh K. and Bhat, Shweta and Korwar, Arvind M. and Chougale, Ashok D. and Boppana, Ramanamurthy and Reddy, D. Srinivasa and Kulkarni, Mahesh J.} } @article {45867, title = {Multifunctional copper dimer: structure, band gap energy, catalysis, magnetism, oxygen reduction reaction and proton conductivity}, journal = {RSC Advances}, volume = {6}, year = {2016}, month = {APR}, pages = {37515-37521}, type = {Article}, abstract = {A new dimeric copper complex namely, [Cu2(PDA)2(Ald)2(H2O)2]{\textperiodcentered}8H2O, 1, (where PDA = 2,4-pyridine dicarboxylic acid, Ald = aldrithiol) has been synthesized through a slow diffusion technique. Compound 1 is a molecular structure and assembled through H-bonding forming a supramolecular architecture. The CuO2N3 units bridged through an aldrithiol molecule to form the dimeric structure. The lattice water molecules are linked through H-bonding to form the decameric water cluster. The decameric water clusters are H-bonded to each other to form the 1D chain which resulted in excellent water stability and conduction of protons under humid conditions. Band gap energy and magnetic measurements show that compound 1 is a semiconductor and paramagnetic in nature. Further the compound is shown as a selective heterogeneous catalyst for styrene and cyclohexene epoxidation. This also shows a facile oxygen reduction reaction (ORR) and can be used as a promising Pt-free cathode in alkaline Direct Methanol Fuel Cells (DMFC). The present results suggest that compound 1 is a promising multifunctional material}, doi = {10.1039/C6RA05961A }, author = {Sarkar, D. and Chandra Rao, P. and Aiyappa, H. B. and Kurungot, S. and Mandal, S. and Ramanujam, K. and Mandal, S.} } @article { ISI:000369681000007, title = {Multifunctional nanocatalysts for tandem reactions: a leap toward sustainability}, journal = {Applied Catalysis A-General}, volume = {511}, year = {2016}, month = {FEB}, pages = {59-77}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Design of new multifunctional nanocatalysts is a hot area of research that aims to introduce multiple types of active sites on a single nanocatalyst. Multifunctional nanocatalysts are useful to carry out a multi-step reaction requiring same or different active sites in a single pot. Such catalysts must possess the active sites at spatially distinct locations to avoid neutralization but yet remain active independently or through cooperative actions. The necessity of nanostructuring the active sites have emerged as the key point in a successful design of the catalysts. The review covers the progress in this area of research done in the last five years. It includes the classification of catalysts based on active sites and structure of active sites at the nanoscale. The review covers exhaustively with 250+ references and ample examples to present the concept succinctly. The review covers the evolution of multifunctional catalysts from the perspective of materials chemistry. (C) 2015 Elsevier B.V. All rights reserved.

}, keywords = {Heterogeneous catalysts, Multifunctional nanocatalysts, Nanostructured materials, Tandem reactions}, issn = {0926-860X}, doi = {10.1016/j.apcata.2015.11.033}, author = {Jagadeesan, Dinesh} } @article { ISI:000380599800018, title = {Multi-gram scale synthesis of hunanamycin A, an antibiotic natural product from the marine source}, journal = {Tetrahedron Letters}, volume = {57}, number = {32}, year = {2016}, month = {AUG}, pages = {3662-3663}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

A simple, practical, and biomimetic approach to access antibiotic natural product hunanamycin A starting from readily available inexpensive material Riboflavin is disclosed here. The present synthesis consists of three operationally simple, protecting group free steps and it is far superior when compared with the previous route. Using this route one can make multi-gram quantities of the natural product which will help in further biological assays, in particular exploring the potential of treating food infections. (C) 2016 Elsevier Ltd. All rights reserved.

}, keywords = {Antibacterial, Biomimetic synthesis, Gram scale synthesis, Natural product, Riboflavin}, issn = {0040-4039}, doi = {10.1016/j.tetlet.2016.07.003}, author = {Shingare, Rahul D. and Farhana, Sa Ada and Reddy, D. Srinivasa} } @article {43582, title = {Mustard plant ash: a source of micronutrient and an adsorbent for removal of 2,4-dichlorophenoxyacetic acid}, journal = {Environmental Science and Pollution Research}, volume = {23}, year = {2016}, month = {OCT}, pages = {20087-20099}, abstract = {The work highlights the utilization of an agricultural waste mustard plant ash (MPA) as a soil additive and an adsorbent. MPA was characterized by X-ray fluorescence (XRF), energy-dispersive X-ray spectroscopy (EDX), proximate analysis, CHNS analysis, Brunauer-Emmett-Teller (BET) surface area analysis, zeta potential measurements, Fourier transform infrared (FTIR), scanning electron microscopy (SEM), and transmission electron microscopy (TEM). XRF analysis confirmed the presence of CaO (31.35 \%), K2O (18.55 \%), and P2O5 (6.99 \%), all of which act as micronutrients to plants. EDX also confirms high amount of elemental O, Ca, K, and P. The adsorptive ability of MPA was investigated using a commonly used herbicide, 2,4-dichlorophenoxyacetic acid (2,4-D), as a representative chemical. Batch adsorption experiments were conducted to study the effect of different operational parameters such as adsorbent dose, initial 2,4-D concentration, contact time, and temperature on the adsorption process. Data from experiments were fitted to various kinetic and isothermal models. The pseudo-second-order kinetic model was found to show the best fit (R (2) > 0.99), with the highest k (2) value of the order 10(5). Based on the study results, dosage of MPA/hectare for different crops has been recommended for effective removal of 2,4-D. To our knowledge, this is the first study in which MPA has been characterized in detail and investigated for dual applications (as an adsorbent and as a soil additive).}, doi = {10.1007/s11356-016-6202-7}, author = {Trivedi, Nikhilesh S. and Mandavgane, Sachin A. and Kulkarni, Bhaskar D.} } @article {43772, title = {Magnetic reduced graphene oxide loaded hydrogels: highly versatile and efficient adsorbents for dyes and selective Cr(VI) ions removal}, journal = {Journal of Colloid and Interface Science}, volume = {507}, year = {2017}, month = {DEC}, pages = {360-369}, type = {Article}, abstract = {The formation of composites of reduced graphene oxide (rGO) and magnetic nanoparticles (MP) has flourished in recent years as they combine the advantages of both nanomaterials. Most of these composite materials are prepared by in situ formation of MP onto rGO or by the post-adsorption onto rGO. We report here on a simple and highly controlled method for the fabrication of different magnetic 3D rGO-loaded hydrogels. Cellulose bound magnetic nanoparticles (MP@cellulose) were synthesized by chemical co-precipitation and loaded together with rGO into poly(ethylene glycol) dimethacrylate based hydrogels during their fabrication using photo-polymerization. The magnetic rGO-loaded hydrogels proved to be highly adaptable to different applications. The as-formed composites allowed for efficient dye removal with an adsorption capacity of 111.9 +/- 4 mg g(-1) in the case of methylene blue (MB). Integration of poly(ethyleneimine) (PEI) allowed for the selective capturing of Cr6+ ions with an adsorption capacity of 313 12 mg g-1. Most importantly, independent of the application, the magnetic rGO-loaded hydrogel can be regenerated without loss of its adsorption capacity. (C) 2017 Elsevier Inc. All rights reserved.}, doi = {10.1016/j.jcis.2017.07.075}, author = {Halouane, Fatima and Oz, Yavuz and Meziane, Dalila and Barras, Alexandre and Juraszek, Jean and Singh, Santosh K. and Kurungot, Sreekumar and Shaw, Pankaj K. and Sanyal, Rana and Boukherroub, Rabah and Sanyal, Amitav and Szunerits, Sabine} } @article {43969, title = {Magnetic studies of SiO2 coated CoFe2O4 nanoparticles}, journal = {Journal of Magnetism and Magnetic Materials}, volume = {441}, year = {2017}, month = {NOV}, pages = { 683-690}, type = {Journal Article}, abstract = {Oleic acid capped CoFe2O4 nanoparticles which exhibit a high coercivity of \~{}9.47 kOe at room temperature were coated with a robust coating of SiO2. We have used chemical synthesis method to obtain SiO2 coated CoFe2O4 nanoparticles with different weight percentages of CoFe2O4 in SiO2 (1.5, 3.1 and 4.8 wt.\%). The morphological investigation of the coated nanoparticles by transmission electron microscopy shows that the particles are spherical with average size \~{}160 nm. Infrared spectroscopy reveals that oleic acid capping on the surface of CoFe2O4 nanoparticles is retained after silica coating process. The complete coating of SiO2 on CoFe2O4 nanoparticles is confirmed by X-ray photoelectron spectroscopy as there is no signature of cobalt or iron ions on the surface. Magnetic measurements show that coercivity of SiO2 coated CoFe2O4 particles remains more or less unaffected as in CoFe2O4 nanoparticles at room temperature. In addition, the temperature dependent magnetic measurements show that at 5 K the CoFe2O4 and SiO2 coated 1.5 wt.\% CoFe2O4 samples exhibit a very high value of coercivity (\~{}20 kOe) which is more than twice as compared to room temperature coercivity value (\~{}9.47 kOe). We conclude that silica coating in our study does not significantly affect the coercivity of CoFe2O4 nanoparticles.}, keywords = {Coatings, coercive force, High Resolution Transmission Elctron Microscopy, infrared spectroscopy, Magnetic materials}, doi = { 10.1016/j.jmmm.2017.06.061}, author = {Limaye, M.V.}, editor = {Singh, S.B.} } @article {43780, title = {Magnetoelastic properties of terbium substituted cobalt ferrite}, journal = {Chemical Physics Letters}, volume = {685}, year = {2017}, month = {OCT}, pages = {465-469}, type = {Article}, abstract = {The magnetic properties of terbium substituted cobalt ferrites CoFe(2-x)TbxO(4) (x = 0, 0.05, 0.1, 0.15 and 0.2) prepared by conventional solid state method are studied. The coercivity showed marked increase up to x = 0.1 and saturation magnetization decreased with increasing terbium content. Magnetostriction measurements did not show much decrease in the maximum value of strain but significant increase in the slope of magnetostriction was observed for x = 0.15 with moderate magnetostriction of around 144 ppm. The observed magnetic and magnetostrictive properties can be explained on the basis of structural and microstructural changes arising because of terbium substitution. (C) 2017 Elsevier B.V. All rights reserved.}, doi = {10.1016/j.cplett.2017.08.006}, author = {Bhame, Shekhar D. and Joy, Pattayil Alias} } @article {43987, title = {Manganese incorporated on glucose as an efficient catalyst for the synthesis of adipic acid using molecular O2 in aqueous medium}, journal = {Applied Catalysis A: General}, volume = {546}, year = {2017}, month = {SEP}, pages = {122-125}, type = {Journal Article}, abstract = {A new manganese incorporated on glucose catalyst Mn@CC-SO3H-NH2 was synthesized and well characterized using FT-IR, PXRD, EDAX, SEM, TEM, [13] C cross-polarization NMR and BET analysis. The catalyst thus synthesized was studied for its utility in the synthesis of industrially important chemical adipic acid starting from readily available cyclohexanone using molecular O2 as a source. Adipic acid was obtained in maximum yield of 82\% using Mn@CC-SO3H-NH2 catalyst in water as a solvent. The catalyst was easily recovered and reused for minimum five runs without any significant loss in the yield of products. Using molecular O2 as an oxidant and water as a solvent, the reaction is very important from green chemistry perspectives and can also be industrially feasible. }, keywords = {Adipic Acid, Catalyst, manganese, recyclable, Water}, doi = {10.1016/j.apcata.2017.08.008}, author = {Nale, S.D.}, editor = {Rathod, P. V.} } @article {43790, title = {Mapping architectural and transcriptional alterations in non-lesional and lesional epidermis in vitiligo}, journal = {Scientific Reports}, volume = {7}, year = {2017}, month = {AUG}, type = {Article}, abstract = {In vitiligo, chronic loss of melanocytes and consequent absence of melanin from the epidermis presents a challenge for long-term tissue maintenance. The stable vitiligo patches are known to attain an irreversible depigmented state. However, the molecular and cellular processes resulting in this remodeled tissue homeostasis is unclear. To investigate the complex interplay of inductive signals and cell intrinsic factors that support the new acquired state, we compared the matched lesional and non-lesional epidermis obtained from stable non-segmental vitiligo subjects. Hierarchical clustering of genome-wide expression of transcripts surprisingly segregated lesional and non-lesional samples in two distinct clades, despite the apparent heterogeneity in the lesions of different vitiligo subjects. Pathway enrichment showed the expected downregulation of melanogenic pathway and a significant downregulation of cornification and keratinocyte differentiation processes. These perturbations could indeed be recapitulated in the lesional epidermal tissue, including blunting of rete-ridges, thickening of stratum corneum and increase in the size of corneocytes. In addition, we identify marked increase in the putrescine levels due to the elevated expression of spermine/spermidine acetyl transferase. Our study provides insights into the intrinsic self-renewing ability of damaged lesional tissue to restore epidermal functionality in vitiligo.}, doi = {10.1038/s41598-017-10253-w}, author = {Singh, Archana and Gotherwal, Vishvabandhu and Junni, Paivi and Vijayan, Vinaya and Tiwari, Manisha and Ganju, Parul and Kumar, Avinash and Sharma, Pankaj and Fatima, Tanveer and Gupta, Aayush and Holla, Ananthaprasad and Kar, Hemanta K. and Khanna, Sangeeta and Thukral, Lipi and Malik, Garima and Natarajan, Krishnamurthy and Gadgil, Chetan J. and Lahesmaa, Riitta and Natarajan, Vivek T. and Rani, Rajni and Gokhale, Rajesh S.} } @article {45663, title = {Mapping of optimum operating condition for LiBr-water refrigeration cycles}, journal = {Sadhana: Academy Proceedings in Engineering Sciences}, volume = { 42 }, year = {2017}, month = {FEB}, pages = {257-269}, type = {Article}, abstract = {

In this work, optimum operating condition maps are generated covering wide ranges of refrigeration and sink temperatures for single-and double-effect LiBr-water vapour absorption refrigeration cycle. These optimum condition maps will be useful to choose optimum operating conditions while designing LiBr-water cycle for desired applications. Methodology for generating such maps is discussed in detail, which can also be used for other absorption refrigeration cycles with various working fluids. Three configurations of LiBr-water absorption refrigeration cycles, single effect, double-effect series flow and double-effect parallel flow, are analysed with the most accurate thermodynamic property correlation available in the literature. Sensitivity of cycle performance to various operating variables such as generator, absorber and condenser temperatures is determined. Second law analysis shows that when a higher temperature heat source is available, double-effect cycles are more effective over single effect as they have higher coefficient of performance.

}, doi = {10.1007/s12046-017-0597-9}, author = {Mali, Nilesh A. and Bhagwat, Sunil S.} } @article {44139, title = {Mass spectrometry based identification of galectin-3 interacting proteins potentially involved in lung melanoma metastasis}, journal = {Molecular Biosystems}, volume = {13}, year = {2017}, month = {NOV}, pages = {2303-2309}, type = {Article}, abstract = {Adhesive interactions between molecules on tumor cells and those on target organs play a key role in organ specific metastasis. Poly-N-acetyl-lactosamine (polyLacNAc) substituted N-oligosaccharides on melanoma cell surface glycoproteins promote lung specific metastasis via galectin-3 by facilitating their arrest and extravasation. This study reports the identification and characterization of galectin-3 interacting proteins using a combination of galectin-3 sepharose affinity and leucoagglutinating phytohemagglutinin (L-PHA) columns. A total of 83 proteins were identified as galectin-3 interacting glycoproteins, of which 35 were constituents of the L-PHA bound fraction, suggesting that these proteins carry polyLacNAc substituted beta 1,6 branched N-glycans. The identities of some of these proteins, like LAMP-1, LAMP-3, basigin, embigin, and alpha 5 and beta 1 Integrin, have been confirmed by western blotting, and functional relevance with respect to metastatic properties has been established.}, doi = {10.1039/c7mb00260b}, author = {Dange, Manohar C. and Bhonsle, Hemangi S. and Godbole, Rashmi K. and More, Shyam K. and Bane, Sanjay M. and Kulkarni, Mahesh J. and Kalraiya, Rajiv D.} } @article {43876, title = {MCM-41-supported phosphotungstic acid-catalyzed cleavage of C-O bond in allyl aryl ethers}, journal = {New Journal of Chemistry}, volume = {41}, year = {2017}, month = {JUN}, pages = {4943-4949}, type = {Article}, abstract = {Removal of the protecting allyl group from allyl aryl ethers in the presence of other oxygen protecting groups was successfully achieved using a solid acid supported on the high surface area material MCM-41. The catalyst showed excellent activity in the presence of various electron withdrawing, electron donating, and oxidizable functional groups. The methodology is also very useful for the removal of protecting allyl groups of various natural products such as vanillin, isovanillin, and other oxygen functionalized aldehydes and ketones.}, doi = {10.1039/c7nj00375g}, author = {Sakate, Sachin S. and Kamble, Sumit B. and Chikate, Rajeev C. and Rode, Chandrashekhar V.} } @article {45755, title = {Mechanism of unfolding of human prion protein}, journal = {Journal of Physical Chemistry B}, volume = {121}, year = {2017}, month = {JAN}, pages = {550-564}, type = {Article}, abstract = {Misfolding and aggregation of prion proteins are associated with several neurodegenerative diseases. Therefore, understanding the mechanism of the misfolding process is of enormous interest in the scientific community. It has been speculated and widely discussed that the native cellular prion protein (PrPC) form needs to undergo substantial unfolding to a more stable PrPC* state, which may further oligomerize into the toxic scrapie (PrPSc) form. Here, we have studied the mechanism of the unfolding of the human prion protein (huPrP) using a set of extensive well-tempered metadynamics simulations. Through multiple microsecond-long metadynamics simulations, we find several possible unfolding pathways. We show that each pathway leads to an unfolded state of lower free energy than the native state. Thus, our study may point to the signature of a PrPC*. form that corresponds to a global minimum on the conformational free-energy landscape. Moreover, we find that these global minima states do not involve an increased beta-sheet content, as was assumed to be a signature of PrPSc formation in previous simulation studies. We have further analyzed the origin of metastability of the PrPC form through free energy surfaces of the chopped helical segments to show that the helices, particularly H2 and H3 of the prion protein, have the tendency to form either a random coil or a beta-structure. Therefore, the secondary structural elements of the prion protein are only weakly stabilized by tertiary contacts and solvation forces so that relatively weak perturbations induced by temperature, pressure, pH, and so forth can lead to substantial unfolding with characteristics of intrinsically disordered proteins.}, doi = {10.1021/acs.jpcb.6b11416}, author = {Singh, R. K. and Chamachi, N. G. and Chakrabarty, S. and Mukherjee, A.} } @article {43358, title = {Mechanistic aspects of wet and dry CO oxidation on Co3O4 nanorod surfaces: a NAP-UPS study}, journal = {ACS Omega}, volume = {2}, year = {2017}, month = {MAR}, pages = {828-834}, type = {Jouranl Article}, abstract = {

Catalytic activity, electronic structure, and the mechanistic aspects of Co3O4 nanorod (NR) surfaces have been explored for CO oxidation in dry and wet atmosphere using near-ambient pressure ultraviolet photoelectron spectroscopy. Presence of water with CO + O2 plummets the catalytic activity because of the change in the electronic nature from predominantly oxide (without water in feed) to a Co3O4 surface covered by a few intermediates. However, at >=375 K, the Co3O4 surface recovers and regains the oxidation activity, at least partially, even in the presence of water. This is fully supported by the changes observed in the work function of Co3O4 under wet (H2O + CO + O2) conditions compared with dry (CO + O2) conditions. This study focuses on the comparative CO oxidation rate on Co3O4 NR surfaces and highlights the changes in the electronic structure that occur in the catalyst during the CO oxidation reaction.

}, keywords = {Catalyst, Nano Structures, Power X-Ray Diffraction, spectra, Water Vapor}, doi = {10.1021/acsomega.6b00471}, author = {Ruchi Jain and Gnanakumar, Edwin S. and Gopinath, Chinnakonda S.} } @article {45694, title = {Mechanistic investigation of the carbon-iodine bond activation on the niobium-carbon cluster}, journal = {ACS Omega}, volume = {2 }, year = {2017}, month = {SEP}, pages = {5335-5347}, type = {Article}, abstract = {

The activation process of carbon-iodine (C-I) bond on neutral and cationic niobium metcars (Nb8C12) is investigated using density functional theory and related computational techniques. Metallocarbohedrenes or metcars are a class of stable metal-carbide clusters of specific stoichiometry and of great interest to cluster chemists since their first discovery. The detailed reaction mechanism along with the overall energy profile of the C-I dissociation reaction on niobium metcar and its cations is presented in this paper. The tunneling-corrected rate constants and their related reaction parameters such as the pre-exponential factor are also included alongside. The major differences between the reaction mechanism of the neutral and cationic metcars are also highlighted as well. Despite the available experimental results, the C-I bond dissociation on metcars has remained an unexplored problem in the theoretical and computational domains. Thus, the present investigation can fill in the gap and may also provide new insights provoking further developments in cluster and materials chemistry in future.

}, doi = {10.1021/acsomega.7b00894}, author = {Sengupta, Turbasu and Khan, Muntazir S. and Pal, Sourav} } @article {43689, title = {Mechanistic study of nucleophilic fluorination promoted by tri-tert-butanolamine}, journal = {Journal of Fluorine Chemistry}, volume = {197}, year = {2017}, month = {MAY}, pages = {80-86}, type = {Article}, abstract = {Quantum chemical study is carried out to elucidate the mechanism of S(N)2 fluorination using. CsF promoted by tri-tert-butanolamines. Focus is on the role of the hydroxyl (OH) and the amine functional groups for accelerating the reaction. Our systematic analysis indicates that the OH groups form strong interactions with the nucleophile F-. Thus, it seems that hydrogen bonding with the nucleophile may accelerate the S(N)2 processes rather than retard them, as conventional wisdom suggests. The origin of the experimentally observed improvement of the promotor efficiency in t-butanol solvent over that in CH3CN is examined. We show that the coordination of the solvent t-butanol molecule as Lewis base on the counter-cation Cs+ lowers the Gibbs free energy of activation. (C) 2017 Elsevier B.V. All rights reserved.}, doi = {10.1016/j.jfluchem.2017.03.013}, author = {Lee, Sung-Sik and Jung, Hyun-Kyung and Shinde, Sandip S. and Lee, Sungyul} } @article {45740, title = {Mechanochemical synthesis of N-salicylideneaniline: thermosalient effect of polymorphic crystals}, journal = {IUCRJ}, volume = {4}, year = {2017}, month = {MAY}, pages = {243-250}, type = {Article}, abstract = {

Polymorphs of the dichloro derivative of N-salicylideneaniline exhibit mechanical responses such as jumping (Forms I and III) and exploding (Form II) in its three polymorphs. The molecules are connected via the amide N-H center dot center dot center dot O dimer synthon and C-Cl center dot center dot center dot O halogen bond in the three crystal structures. A fourth high-temperature Form IV was confirmed by variable-temperature single-crystal X-ray diffraction at 180 degrees C. The behaviour of jumping exhibited by the polymorphic crystals of Forms I and III is due to the layered sheet morphology and the transmission of thermal stress in a single direction, compared with the corrugated sheet structure of Form II such that heat dissipation is more isotropic causing blasting. The role of weak C-Cl center dot center dot center dot O interactions in the thermal response of molecular crystals is discussed.

}, keywords = {crystal design, crystal engineering, Halogen bonding, hydrogen bonding, intermolecular interactions, materials science, mechanochemistry, polymorphism}, issn = {2052-2525}, doi = {10.1107/S2052252517004043}, author = {Mittapalli, Sudhir and Perumalla, D. Sravanakumar and Nangia, Ashwini} } @article {43647, title = {Medium constituents mediated engineering for size and shape tuning of gold nanocrystallites}, journal = {Journal of Industrial and Engineering Chemistry}, volume = {51}, year = {2017}, month = {JUL}, pages = {288-294}, abstract = {The current investigation introduces the utilization of cell culture mediums as a novel source for the one plot synthesis as well as stabilization of metal nanoparticles. By varying the medium constituents we could control the size and shape distributions of the gold nanoparticles. Nanospheres of diameter 24 +/- 6 nm and 19 +/- 5 nm were produced using DMEM and M199 mediums respectively, nanoneedles of 150 +/- 50 nm using RPMI medium and nanoflowers of 60 +/- 25 nm using IMDM medium, with an overall yield of 91 +/- 2\%. A remarkable decrease in the reaction duration (<3 min) was noted, irrespective of the growth mediums used. Fourier transform infrared spectroscopy and zeta potential measurements revealed them to have a common protenacious encapping agent with different overall surface charges of -23 +/- 3, -21 +/- 1, -24 +/- 2, and -20 +/- 1 mV for Au@DMEM, Au@RPMI, Au@IMDM and Au@M199 respectively. X-ray diffraction confirmed the purity and crystallinity of the particles with Bragg peaks at (111), (200), (220) and (311) for gold nanocrystals. This approach could lead to the creative utilization of novel eco-friendly sources for the production and size/shape control of nanoparticles. Moreover, the adopted methodology is absolutely green, robust and facile, offering new insights for sustainable synthesis for various biomedical and engineering applications. (C) 2017 The Korean Society of Industrial and Engineering Chemistry. Published by Elsevier B.V. All rights reserved.}, doi = {10.1016/j.jiec.2017.03.015}, author = {Suresh, Anil K. and Vijay, Veena and Hameed, Bahrudeen S. and Ramasamy, Sureshkumar and Sakthivel, Natarajan} } @article {45743, title = {Metal free acid base catalyst in the selective synthesis of 2,5-diformylfuran from hydroxynnethylfurfural, fructose, and glucose}, journal = {ACS Sustainable Chemistry \& Engineering }, volume = {5}, year = {2017}, month = {JAN}, pages = {701-707}, type = {Article}, abstract = {A novel metal free acid-base (CC-SO3H-NH2) catalyst was synthesized by introducing acidic -SO3H, -COOH, and silyloxypropylamine (-OSiCH2CH2CH2NH2) functional groups on glucose derived carbocatalyst. The catalyst was characterized by Fourier transform infrared (FTIR), powder X-ray diffraction (PXRD), scanning electron microscopy (SEM), and Brunauer-Emmett-Teller (BET) analyses. Superior catalytic activity was shown by the catalyst toward one-pot synthesis of DFF using molecular oxygen as the sole oxidant. The catalyst was found to be highly selective in synthesis of 2,5-diformylfuran (DFF) from hydroxymethylfurfural (HMF), fructose, and, more importantly, from glucose with excellent yields. Moreover, the catalyst was easily recycled and reused without any significant loss in its catalytic activity.}, doi = {10.1021/acssuschemeng.6b02053}, author = {Rathod, P. V. and Nale, S. D. and Jadhav, V. H.} } @article {43868, title = {Metal free mild and selective aldehyde cyanosilylation by a neutral penta-coordinate silicon compound}, journal = {Chemical Communications}, volume = {53}, year = {2017}, month = {JUN}, abstract = {This study demonstrates the preparation and structural characterization of a Si(IV) hydride (PhC(NtBu)(2)SiH(CH3)Cl) (1) and its use as a catalyst for the cyanosilylation of a variety of aldehydes. Compound 1 represents the first neutral penta-coordinate silicon(IV) species that catalyzes cyanosilylation of aldehydes under mild conditions.}, doi = {10.1039/c7cc03948d}, author = {Swamy, V. S. V. S. N. and Bisai, Milan Kumar and Das, Tamal and Sen, Sakya S.} } @inbook {45815, title = {Metal-catalyzed condensation polymerization}, booktitle = {Metal-catalyzed polymerization: fundamentals to applications}, year = {2017}, pages = {203-220}, publisher = {CRC Press}, organization = {CRC Press}, chapter = {Metal-catalyzed condensation polymerization}, abstract = {

Conjugated polymers are semiconducting materials and an integral component of solar cells and other optoelectronic gadgets, which are important as environment-friendly devices. Conjugated polymers are less expensive than inorganic materials and are easy to process, hence several synthetic methods have been developed based on transition metal-catalyzed polycondensation involving sp2 -sp2 C-C bond formation for their production. The coupling reaction between monomers involves the following steps: (a) metal-catalyzed oxidative addition (as presented in Chapter 1) across the C-X bond of the monomer; (b) transmetallation with a main group organometallic compound; and (c) reductive elimination (as presented in Chapter 1) yielding the C-C bond formation and regeneration of the active catalyst, which are typical in a C-C bond formation catalyzed by organometallic complex (Figure 7.1). 1 The reactions are characterized by mild conditions, tolerance to many functional groups, and possibility of synthesizing regioregular polymers.

}, doi = {10.1201/b19905}, author = {Ambade, A. V.} } @article {43907, title = {Metal-free, br{\o}nsted acid-catalyzed formal [3+2] annulation of quinone monoacetals with 2-naphthols}, journal = {Journal of Organic Chemistry}, volume = {82}, year = {2017}, month = {SEP}, type = {Article}, abstract = {An operationally simple and metal-free cross-coupling of quinone monoacetals (QMAs) with 2-naphthols catalyzed by triflic acid is reported. This formal [3+2] annulation allowed the synthesis of diverse naphtho[2,1-b]benzofuranderivatives in moderate to good yields. Preliminary mechanistic studies reveal the initial nucleophilic substitution of QMAs with 2-naphthols in preference to the mixed acetal formation and subsequent [3,3] sigmatropic rearrangement.}, doi = {10.1021/acs.joc.7b02033}, author = {Jacob, Anu and Roy, Tony and Kaicharla, Trinadh and Biju, Akkattu T.} } @article {43869, title = {Metal-free radical trifluoromethylation of beta-nitroalkenes through visible-light photoredox catalysis}, journal = {Chemical Communications}, volume = {53}, year = {2017}, month = {JUN}, pages = {6760-6763}, type = {Article}, abstract = {A catalytic method for functional group interconversion is immensely important in modern sciences. Here, we report an efficient catalytic conversion of nitroalkenes to highly stereoselective 1-trifluoromethylalkenes at room temperature. This unprecedented metal-free photocatalytic strategy is simple and operates under visible-light irradiation using the commercially available CF3 source.}, doi = {10.1039/c7cc02589k}, author = {Midya, Siba P. and Rana, Jagannath and Abraham, Thomas and Aswin, Bhaskaran and Balaraman, Ekambaram} } @article {44169, title = {Metallic cobalt to spinel Co3O4-electronic structure evolution by near-ambient pressure photoelectron spectroscopy}, journal = {Journal of Physical Chemistry C}, volume = {121}, year = {2017}, month = {OCT}, pages = {21472-21481}, type = {Article}, abstract = {

In the present study, valence band (VB) and core level photoelectron spectroscopy was carried out to investigate the electronic structural changes from polycrystalline Co to spinel Co3O4, via CoO at near ambient pressures (NAP; similar to 0.1). O-2 Co and H-2-CoOx gas solid oxidative and reductive interactions, respectively, have been explored with UV photons (He I) or low kinetic energy electrons (\<= 16 eV) under NAP conditions. Typical VB features of Co metal, CoOx Co3O4, and a mixed phase between any two adjacent features were observed and well corroborated with core level changes. Very significant and characteristic changes were observed with Co 3d features in the VB for each stage from Co oxidation to Co3O4 as well as Co3O4 reduction to CoOx Co(3O)4 and CoO can be reversibly obtained by alternating the conditions between 0.1 mbar of H-2 at 650 K and 0.1 mbar of O 2 at 400 K, respectively. A meaningful correlation is observed between the changes in work function with cation oxidation state; small changes in the stoichiometry can strongly influence the shift in Fermi level and changes in work function under NAP conditions. Reversible work function changes are observed at a constant BE (similar to 5 ev) between oxidation and reduction conditions. While the O 2 p derived feature for CoOx was observed at throughout the redox conditions, the Co 3d band and molecular oxygen or hydrogen vibration feature shifts significantly underscoring the physicochemical changes, such as charge transfer energy and hence changes in satellite intensity. The peak close to E-F originated from the 3d(6)L final state of the octahedral Co3+ 3d band of Co3O4.

}, issn = {1932-7447}, doi = {10.1021/acs.jpcc.7b06661}, author = {Reddy, Kasala Prabhakar and Jain, Ruchi and Ghosalya, Manoj Kumar and Gopinath, Chinnakonda S.} } @article {43803, title = {Method for the analysis of free carbenes present after NHC-organocatalyzed transformations}, journal = {European Journal of Organic Chemistry}, year = {2017}, month = {AUG}, pages = {4500-4506}, type = {Article}, abstract = {In N-heterocyclic carbene (NHC) based organocatalysis, usually, the free carbene is generated in situ by treatment of the azolium salt with a base. Described herein is a method for the analysis of the NHC present in the reaction flask after the NHC-organocatalyzed reaction. For this, the reaction mixture was treated with elemental sulfur after the reaction and the thus-formed thiourea/thione derivative was isolated. Common NHC-catalyzed transformations such as benzoin reactions, Stetter reactions, homoenolate annulation reactions, and reactions proceeding via the ,-unsaturated acylazolium intermediate have been studied. The results indicate that after the reactions, 28-84\% of the initial carbenes exist in the free form.}, doi = {10.1002/ejoc.201700903}, author = {Das, Tamal Kanti and Biju, Akkattu T.} } @article {44140, title = {Methylglyoxal attenuates insulin signaling and downregulates the enzymes involved in cholesterol biosynthesis}, journal = {Molecular Biosystems}, volume = {13}, year = {2017}, month = {NOV}, pages = {2338-2349}, type = {Article}, abstract = {

Methylglyoxal (MG) is a highly reactive dicarbonyl known to be elevated under the hyperglycemic conditions of diabetes and is implicated in the development of diabetic complications. Therefore, the current study investigates the role of MG in exacerbating insulin resistance at the insulin signaling level, as well as its effect on the global proteomic level. By using insulin sensitive rat muscle cells (L6) and Chinese hamster ovary (CHO) cells stably expressing the insulin receptor (IR) and a glucose transporter fused with green fluorescent protein (GLUT4-GFP), we have observed that MG impairs insulin signaling, inhibits GLUT4 translocation and reduces glucose uptake. SWATH MS analysis, a label-free quantitative mass spectrometric approach, showed altered expression of 99 proteins out of 2404 identified in response to MG treatment. These proteins are mainly involved in stress response, protein folding and proteolysis. Some of the deregulated proteins such as thioredoxin 2, glutathione S transferase, T complex protein 1 subunit beta (tcbp1), heat shock protein 90 and E3 ubiquitin ligase were previously reported to be associated with either diabetes or insulin resistance. Interestingly, aminoguanidine (AMG), a potent dicarbonyl scavenger, restored the deleterious effects of MG. For the first time, we report that MG induces downregulation of enzymes involved in cholesterol biosynthesis such as acetyl-CoA acetyltransferase, hydroxymethylglutaryl-CoA synthase, farnesyl pyrophosphate synthetase, squalene monooxygenase, and lanosterol synthase. GC MS analysis for sterol metabolites corroborated the proteomic results; MG significantly reduced cholesterol production whereas AMG treatment restored cholesterol production to levels similar to the control. Thus, MG leads to primary defects in insulin signaling and cellular abnormalities at the proteomic and metabolic levels, both of which may contribute to the development of insulin resistance.

}, doi = {10.1039/c7mb00305f}, author = {Deshmukh, Arati B. and Bai, Shakuntala and Aarthy, T. and Kazi, Rubina S. and Banarjee, Reema and Rathore, Rajeshwari and Vijayakumar, M. V. and H. V. Thulasiram and Bhat, Manoj Kumar and Kulkarni, Mahesh J.} } @article {43977, title = {MgFeCe ternary layered double hydroxide as highly efficient and recyclable heterogeneous base catalyst for synthesis of dimethyl carbonate by transesterification}, journal = {Catalysis Letters}, volume = {147}, year = {2017}, month = {OCT}, pages = { 2558-2569}, type = {Journal Article}, abstract = {A series of Mg3:Fex + Ce1-x LDHs (3:1) were synthesized by co-precipitation method by varying molar ratio of Fe:Ce between 1:0 to 0:1 (LDH-1 to LDH-6). All synthesized LDHs were characterized by XRD, FT-IR, TEM, N2 sorption, benzoic acid titration and XPS in detail and evaluated for selective synthesis of dimethyl carbonate by transesterification of ethylene carbonate with methanol. It was demonstrated that the structural and basic properties of synthesized LDHs were strongly dependent on the Fe:Ce molar ratio (Ce concentration). The correlation between their physicochemical properties and catalytic performance was studied in detail. Among all synthesized LDHs the best result was obtained with LDH-3 (Fe:Ce = 0.85:0.15) where LDH structure remained intact, and showed high number of strong basic sites on LDH surface. LDH-3 was recycled 7 times while maintaining high catalyst activity and selectivity towards DMC. The obtained results elucidate the important role of Ce in modifying the basic properties of LDH in enhancing the catalytic activity for DMC synthesis. Graphical Abstract: [Figure not available: see fulltext.]. {\textcopyright} 2017, Springer Science+Business Media, LLC.}, keywords = {Dimethyl carbonate, ethylene carbonate, Mg{\textendash}Fe{\textendash}Ce Ternary Hydrotalcite, transesterification}, doi = {10.1007/s10562-017-2146-x}, author = {Nivangune, N. T.}, editor = {Ranade, V. V.} } @article {43356, title = {Micelles versus Ribbons: how congeners drive the self-assembly of acidic sophorolipid biosurfactants}, journal = {ChemPhysChem}, year = {2017}, month = {MAR}, pages = {643-652}, type = {Journal }, abstract = {

Sophorolipids (SLs), a class of microbially derived biosurfactants, are reported by different research groups to have different self-assembled structures (either micelles or giant ribbons) under the same conditions. Here we explore the reasons behind these contradictory results and attribute these differences to the role of specific congeners that are present in minute quantities. We show that a sample composed of a majority of oleic acid (C18:1) sophorolipid in the presence of only 0.5 \% (or more) of congeners with stearic acid (C18:0) or linoleic acid (C18:2) results in the formation of micelles that are stable over long periods of time. Conversely, the presence of only 10 to 15 \% of congeners with a stearic acid chain gives fibrillar structures instead of micelles. To study the mechanisms responsible, oleic acid SLs devoid of any other congeners were prepared. Very interestingly, this sample can self-assemble into either micelles or fibers depending on minute modifications to the self-assembly conditions. The findings are supported by light scattering, small-angle X-ray scattering, transmission electron microscopy under cryogenic conditions, high-pressure liquid chromatography, and NMR spectroscopy.

}, doi = {10.1002/cphc.201601323}, author = {Dhasaiyan, Prabhu and Griel, Patrick Le and Roelants, Sophie and Redant, Emile and Bogaert, Inge N. A. Van and Prevost, Sylvain Francois and Prasad, Bhagavatula L. V. and Baccile, Niki} } @article {43989, title = {Microreactor-based continuous process for controlled synthesis of poly-methyl-methacrylate-methacrylic acid (PMMA) nanoparticles}, journal = {Journal of Materials Chemistry B}, volume = {5}, year = {2017}, month = {APR}, pages = {3404-3417}, type = {Article}, abstract = {We have developed a microreactor-based continuous process for synthesizing PMMA nanoparticles (NPs), based on the principle of nanoprecipitation. Our objective was to identify the critical parameters governing the size of nanoparticles, produced in microreactors, to enable reproducible synthesis of mono-disperse particles. Experiments were carried out in a microreactor, where parameters like flow rates of aqueous and organic phases, residence time and polymer concentrations were varied to examine their influence on particle size and homogeneity. The results from Dynamic Light Scattering confirmed that the particle size decreased with decreasing residence time, whereas when the aqueous to organic phase flow rate ratio was changed sequentially from 9 : 1, 4 : 1, 7 : 3, 3 : 2, to 1 : 1 (v/v), the particle size increased. Particles fabricated using a microreactor demonstrated a narrow and homogenous distribution, thus confirming their monodispersity. TEM, SEM and XRD were also performed for morphology analysis and phase identification of the particles. Further, paclitaxel encapsulated PMMA nanoparticles were prepared using the microreactor, demonstrating an increase in mean size of around 30 nm and a slightly higher polydispersity index compared to the blank nanoparticles. The drug encapsulation efficiency and drug release kinetics of these nanoparticles were comparable to those prepared in batch-experiments, thus establishing the suitability of the technology for preparing drug-loaded nanoparticles. Also, it was observed that at all the residence times (10 min to 10 s), about 80\% of the polymer got transformed into nanoparticulate form, thus confirming the efficiency of the microreactor. In recent times, much work has been conducted to synthesize polymeric nanoparticles using different types of microreactors, but they lack detailed investigation of the effect of various parameters on the physiochemical properties of the resulting particles. Our investigation synthesizes PMMA NPs, using microreactor technology, for the very first time, to the best of our knowledge. Furthermore, we have performed a detailed analysis of the influence of various process parameters on the size and uniformity of the resulting nanoparticles. These critical parameters can serve as a useful tool to synthesize a myriad of nanoparticles of alternative polymers, using microreactor technology.}, doi = {10.1039/C7TB02344H}, author = {Dobhal, Anurag and Kulkarni, Amol and Dandekar, Prajakta and Jain, Ratnesh} } @article {44020, title = {Microvirga indica sp. Nov., an arsenite-oxidizing alphaproteobacterium, isolated from metal industry waste soil}, journal = {International Journal of Systematic and Evolutionary Microbiology}, volume = {67}, year = {2017}, month = {SEP}, pages = {3525-3531}, type = {Journal Article}, abstract = {A novel Gram-stain-negative bacterium, strain S-MI1bT, belonging to the genus Microvirga was isolated from a metal industry waste soil sample in Pirangut village, Pune District, Maharashtra, India. Cells were non-spore-forming, small rod-shapes, motile and strictly aerobic with light-pink colonies. The strain grew in 0-7.0 \% (w/v) NaCl and at 25-45 {\textdegree}C, with optimal growth at 40 {\textdegree}C. The predominant fatty acids detected were summed feature 8 (C18 : 1 ω7c and/or C18 : 1 ω6c) and C19 : 0 cyclo ω8c. The predominant isoprenoid quinone was Q-10. The G+C content was 67.2 mol\% and DNA-DNA relatedness values between strain S-MI1bTand Microvirga subterranea DSM 14364T and Microvirgaaerophila 5420S-12T were 53.9 and 54.8 \%, respectively. Phylogenetic analysis, based on 16S rRNA gene sequences, indicated that strain S-MI1bT is a member of the genus Microvirga, with greatest sequence similarities of 97.7 and 97.4 \% with M. subterranea DSM 14364T and M.aerophila 5420S-12T, respectively. Phylogenetic analysis showed that strain S-MI1bT forms a clade with the type strain of M. subterranea DSM 14364T, and was readily distinguishable from it due to various phenotypic characteristics. The combination of genotypic and phenotypic data suggests that the isolate represents a novel species of the genus Microvirga, for which the name Microvirga indica sp. nov. is proposed. The type strain is S-MI1bT (=NCIM-5595T=KACC 18792T=BCRC 80972T)}, doi = { 10.1099/ijsem.0.002157}, author = {Tapase, S. R.}, editor = {Mawlankar, R. B.} } @article {43911, title = {Microwave assisted batch and continuous flow synthesis of palladium supported on magnetic nickel nanocrystals and their evaluation as reusable catalyst}, journal = {Crystal Growth \& Design}, volume = {17}, year = {2017}, month = {AUG}, pages = {5163{\textendash}5169}, type = {Article}, abstract = {Palladium nanocrystals (NCs) supported on nickel NCs (Pd/Ni) were synthesized in a continuous flow manner by the microwave-assisted method in the presence and absence of oleylamine. Parameters optimized for batch experiments were considered while performing continuous flow synthesis. The Pd/Ni NCs synthesized in the presence of oleylamine displayed good catalytic activity for hydrogenation of aromatic nitro compounds, and those bearing alkene, and alkyne moieties. The ferromagnetic character of the supporting nickel NCs allowed the recovery of the catalyst and these recovered catalysts could be reused several times.}, issn = {1528-7483}, doi = {10.1021/acs.cgd.7b00639}, author = {Nikam, Arun V. and Kulkarni, Amol A. and Prasad, Bhagavatula L. V.} } @inbook {45780, title = {Microwave-assisted extraction of carvone from carum carvi}, booktitle = {Novel water treatment and separation methods simulation of chemical processes}, year = {2017}, pages = {356}, publisher = {CRC Press}, organization = {CRC Press}, edition = {1 }, chapter = {Microwave-assisted extraction of carvone from carum carvi}, address = {New York}, abstract = {

Due to increasing demand for potable and irrigation water, new scientific research is being conducted to deal with wastewater from a variety of sources. Novel Water Treatment and Separation Methods: Simulation of Chemical Processes presents a selection of research related to applications of chemical processes for wastewater treatment, separation techniques, and modeling and simulation of chemical processes. Among the many topics are: degradation of herbicide removal of anionic dye efficient sun-light driven photocatalysis removal of copper and iron using green activated carbon defluoridation of drinking water removal of calcium and magnesium from wastewater using ion exchange resins degradation of vegetable oil refinery wastewater novel separation techniques, including microwave-assisted extraction and more The volume presents selected examples in wastewater treatment, highlighting some recent examples of processes such as photocatalytic degradation, emulsion liquid membrane, novel photocatalyst for degradation of various pollutants, and adsorption of heavy metals. The book goes on to explore some novel separation techniques, such as microwave-assisted extraction, anhydrous ethanol through molecular sieve dehydration, batch extraction from leaves of Syzygium cumini (known as jambul, jambolan, jamblang or jamun), and reactive extraction. These novel separation techniques have proved be advantageous over conventional methods. The volume also looks at modeling and simulation of chemical processes, including chapters on flow characteristics of novel solid-liquid multistage circulating fluidized bed, mathematical modeling and simulation of gasketed plate heat exchangers, optimization of the adsorption capacity of prepared activated carbon, and modeling of ethanol/water separation by pervaporation, along with topics on simulation using CHEMCAD software.

}, isbn = {978-177188578-2}, issn = {978-1771885782}, doi = {10.1201/9781315225395}, author = {Borole, O. D. and Shirsath, S. R. and Gaikwad, S. G.} } @article {43794, title = {Microwave-assisted synthesis of 5-substituted 1H-tetrazoles via [3+2] cycloaddition over a heterogeneous Cu-based catalyst: application to the preparation of N-13-labelled tetrazoles}, journal = {New Journal of Chemistry}, volume = {41}, year = {2017}, month = {AUG}, pages = {8084-8091}, type = {Article}, abstract = {The [3+2] cycloaddition between various nitriles and sodium azide proceeds smoothly in the presence of a new Cu-II catalyst in N-methyl-2-pyrrolidone (NMP) to give the corresponding 5-substituted 1H-tetrazoles. The desired tetrazoles were obtained in high yields within 3-30 min by employing controlled microwave heating. The reaction most probably proceeds through the activation of the nitrile groups by the Cu-II species, followed by a successive [3+2] cycloaddition with the sodium azide. The good performance of the catalyst enabled the preparation of selected tetrazoles labelled with the positron emitter nitrogen-13 even under conventional heating. The short reaction time, simple work-up procedure, and recyclability of the catalyst are advantages of the method reported here.}, doi = {10.1039/c7nj00568g}, author = {Joshi, Sameer M. and Mane, Rasika B. and Pulagam, Krishna R. and Gomez-Vallejo, Vanessa and Llop, Jordi and Rode, Chandrashekhar} } @article {43878, title = {Mixed-stack charge transfer crystals of pillar[5]quinone and tetrathiafulvalene exhibiting ferroelectric features}, journal = {Chemistry- A European Journal }, volume = {23}, year = {2017}, month = {SEP}, chapter = {12630-12635}, abstract = {

Ferroelectric materials find extensive applications in the fabrication of compact memory devices and ultra-sensitive multifunctional detectors. Face-to-face alternate stacking of electron donors and acceptors effectuate long-range unidirectional ordering of charge-transfer (CT) dipoles, promising tunable ferroelectricity. Herein we report a new TTF-quinone system-an emerald green CT complex consisting pillar[5]quinone (P5Q) and tetrathiafulvalene (TTF). The CT crystals, as determined by single crystal synchrotron X-ray diffraction, adopt a 1:1 mixed-stack arrangement of donor and acceptor with alternating dimers of TTF and 1,4-dioxane encapsulated P5Q. The TTF-P5Q.dioxane crystal possesses a macroscopic polarization axis giving rise to ferroelectricity at room temperature. The CT complex manifests ferroelectric features such as optical polarization rotation, temperature-dependent phase transition and piezoelectric response in single crystals. Ferroelectric behavior observed in P5Q-based CT complex widens the scope for further work on this structurally intriguing and readily accessible cyclic pentaquinone.

}, keywords = {Acceptor, Charge-transfer complexes, Chemistry, Conductors, DDQ, Donor, ferroelectric, Macrocycles, Organic Metals, Pi-interaction, Pillar[5]quinone, salts, Transfer Complexes, Transport}, issn = {0947-6539}, doi = {10.1002/chem.201702577}, author = {Shivakumar, Kilingaru I. and Swathi, Kadaba and Goudappagouda and Das, Tamal C. and Kumar, Ashwani and Makde, Ravindra D. and Vanka, Kumar and Narayan, Kavassery S. and Babu, Sukumaran Santhosh and Sanjayan, Gangadhar J.} } @inbook {45781, title = {Model nanoparticles in catalysis}, booktitle = {Metal nanoparticles and clusters: advances in synthesis, properties and applications}, year = {2017}, pages = {165-199}, publisher = { Springer}, organization = { Springer}, edition = {1}, chapter = {Model nanoparticles in catalysis}, abstract = {

The importance of surface structure in catalysis is well documented by a large volume of surface science studies carried out on single crystal surfaces. Recent years has seen rapid strides in the synthesis of structured nanomaterials with varying morphologies and architecture. There is a growing interest in utilizing model nanoparticles like morphology-controlled nanostructures and core{\textendash}shell-like bimetallic nanoparticles in catalysis. Apart from showing unprecedented reactivity, they serve as a model surfaces to answer many fundamental question in catalysis and also to arrive at structure vs activity correlations in heterogeneous catalysis. This chapter gives an introduction to such nanomaterials and recent advances in utilizing these materials for catalytic applications.

}, issn = {978-3-319-68052-1}, doi = {10.1007/978-3-319-68053-8}, author = {Vinod, C. P. and Vysakh, A. B. and Sreedhala, S.} } @article {43468, title = {Modeling G-L-L-S reactor: a case of hydrogenation of nitrobenzene}, journal = {Industrial \& Engineering Chemistry Research}, volume = {56}, year = {2017}, month = {FEB}, pages = {1404-1415}, abstract = {Gas-liquid liquid solid (GLLS) reaction systems are often encountered in manufacturing of fine and specialty chemicals. More often than not, such reaction systems involve multiple reactions, and selectivity toward the desired component always poses challenges. An adequate understanding of various parameters affecting GLLS reactor performance is essential to develop strategies for realizing desired selectivity. In this work, a comprehensive reaction engineering model for simulating four phase hydrogenation reactions has been developed. A generalized mixing cell based framework for a reaction system with four interacting phases (gas [G], aqueous [L], organic [L], and solid catalyst [S]) was developed. The model is written in a general way so as to specify one of the liquid phases as a continuous phase, and the other three phases are dispersed into it. In each cell, vapor space is included. The model includes the possibility of evaporation of solvent and internal condensation (in vapor space). The model can also be applied for a dead end (from a perspective of reacting gas) reactor. Model equations were solved using MATLAB. The equations and solution methodology were verified by comparing numerical solutions with available solutions of various limiting cases. A case of four phase hydrogenation of nitrobenzene to para amino phenol and aniline was considered to illustrate the application of the developed model. Key findings from the model were validated by comparing with laboratory scale experimental data. The model was then used to develop insights and guidelines for enhancing selectivity toward desired product. The developed model and presented results will be useful to develop general guidelines for design and optimization of GLLS reactors.}, doi = {10.1021/acs.iecr.6b03744}, author = {Sharma, Deepankar V. and Patwardhan, Ashwin W. and Ranade, Vivek V.} } @article {44160, title = {Modelling natural and synthetic biological networks}, journal = {Current Science}, volume = {113}, year = {2017}, month = {OCT}, pages = {1221-1222}, type = {Article}, author = {Raghunathan, Anu and Athale, Chaitanya A.} } @article {44114, title = {Modular approach towards functionalized highly stable self-complementary quadruple hydrogen bonded systems}, journal = {Organic \& Biomolecular Chemistry}, volume = {15}, year = {2017}, month = {DEC}, pages = {10087-10094}, type = {Article}, abstract = {Self-complementary quadruple hydrogen bonded systems have shown potential as key building blocks for developing various supramolecular polymers. Opportunities for the introduction of multiple functionalities would further augment, in principle, their application potential. Herein, we report a novel modular approach to simultaneously introduce two closely aligned side chains into AADD-type self-complementary quadruple hydrogen-bonding systems. Dithiane-tethered ureidopyrimidinone has been used as a reactive intermediate to efficiently attach closely aligned side chains by simply reacting with amines to form highly stable molecular duplexes. These duplexes featuring AADD-type arrays of hydrogen bonding codes are highly stable in non-polar solvents (K-dim > 1.9 x 10(7) M-1 in CDCl3) as well as in polar solvents (K-dim > 10(5) in 10\% DMSO-d(6)/CDCl3). Another notable feature of these self-assembling systems is their insensitivity to prototropy-related issues owing to their prototropic degeneracy, which will enhance their application potential in supramolecular chemistry.}, doi = {10.1039/c7ob02358h}, author = {Rayavarapu, Suresh and Kheria, Sanjeev and Shinde, Dinesh R. and Gonnade, Rajesh G. and Sanjayan, Gangadhar J.} } @article {43908, title = {Modular assembly of porous organic cage crystals: isoreticular quasiracemates and ternary co-crystal}, journal = {CrystEngComm}, volume = {19}, year = {2017}, month = {SEP}, chapter = {4933-4941}, abstract = {

Small changes in molecular structure and crystallisation conditions can have a profound effect on the crystal packing of molecules. Increasing the system complexity-for example, by introducing multiple components-greatly increases the number of potential outcomes. Hence, the rational design of porous cocrystals with multiple components is challenging. Here, we report a family of isoreticular quasiracemate crystalline phases for porous organic cages, FT-RCC3-R center dot CCX-S (where X = 1, 2, or 4), that were prepared in a modular and predictable fashion. By using directional intermolecular interactions between cages, we were able to prepare a rare ternary co-crystal, (CC3-S(0.5)CC4-S-0.5)center dot(CC13-S(0.5)CC3-S(0.25)CC4-S-0.25).

}, keywords = {cocrystals, Frameworks, Gas-chromatography, Halogen Bonds, Hydrogen-bonds, Molecular Cage, Nanoparticles, Pores, porosity, Separation}, issn = {1466-8033}, doi = {10.1039/c7ce00783c}, author = {Tothadi, Srinu and Little, Marc A and Hasell, Tom and Briggs, Michael E. and Chong, Samantha Y. and Liu, Ming and Cooper, Andrew I.} } @article {44157, title = {Molecular control of the band edge movement and the recombination process in donor-acceptor hemicyanine-sensitized solar cells}, journal = {Journal of Physical Chemistry C}, volume = {121}, year = {2017}, month = {OCT}, pages = {21836-21847}, type = {Article}, abstract = {The presence of downward shift in the band edge and the recombination reactions in the hemicyanine-sensitized solar cell reduces the open-circuit potential (V-oc) and the short-circuit current density (J(sc), which in turn decreases the dye cell performance. Choosing either an electrolyte possessing minimum overpotentials or a systematic dye design which can efficiently suppress the diffusion of charged species toward the TiO2 can improve the overall power conversion efficiency (PCE). Here, a series of donor acceptor (D-A) hemicyanine dyes were synthesized utilizing a planar heterotriangulene (HT) or triphenylamine (TPA) donor and alkyl-functionalized indolium carboxylic acid acceptor unit. By introducing strong HT donor instead of TPA, the photophysical, and electrochemical properties of D-A dyes are significantly modulated. The strong donor nature of HT and effective passivation of surface by hydrophobic alkyl chains close to the anchoring group for NC3 dye exhibits an average PCE of 4.34\% with a V-oc of 0.416 V, J(sc) of 20.04 mA cm(-2), and fill factor (ff) of 52.03\% under simulated AM 1.5G illumination (100 mW cm-2) without 3 alpha,7 alpha-adihydroxy-5 beta-cholic acid coadsorbent (CDCA). The intrinsic dipole of the hemicyanine dye and the presence of Li+ ions in iodide/triiodide redox couple without tert-butylpyridine (TBP) additive induces a downward shift in conduction band edge (E-CB) of TiO2. By rational molecular design, the extend of shift in E-CB is controlled and enhanced the V-oc. Electrochemical impedance spectroscopy (EIS) studies revealed the high charge transfer resistance (R-ct) and long lifetime (tau) of injected electrons in HT-based dyes than that of TPA derivatives, which provide insight into the passivation of Li+ and I- ions by current D-A dye design possessing alkyl functionalities to increase both the J(sc) and V-oc.}, doi = {10.1021/acs.jpcc.7b04623}, author = {Karjule, Neeta and Kavungathodi, Munavvar Fairoos Mele and Nithyanandhan, Jayaraj} } @article {43990, title = {Molecular dynamics simulation and experimental study on the growth of methane hydrate in presence of methanol and sodium chloride}, journal = {Energy Procedia}, volume = {105}, year = {2017}, month = {MAY}, pages = {5026-5033}, type = {Article}, abstract = {The plugging of processing and transportation lines by gas hydrate formation is a challenging problem for safe exploitation of oil and gas. The existence of water soluble third component (like methanol and sodium chloride) in the aqueous phase influence the gas hydrate formation thermodynamically also possibly affects the kinetics of hydrate growth. Inorganic salt and organic molecule (alcohols) at high concentration in the aqueous phase have been used as thermodynamic inhibitors to effectively prevent the hydrate formation. This study utilizes molecular dynamics as well as an experimental method to investigate the mechanism of the hydrate formation and the effect of additives. The MD simulation showed that at moderate temperature and pressure, a low concentration (1 wt \%) of methanol and NaCl enhances methane hydrate growth kinetics. Significant numbers of methanol molecules were observed inside the gas hydrate cages whereas Na$^{+}$/Cl$^{-}$ ions leach out during hydrate formation.}, doi = {10.1016/j.egypro.2017.03.1008}, author = {Choudhary, Nilesh and Kushwaha, Omkar Singh and Bhattacharjee, Gaurav and Chakrabarty, Suman and Kumar, Rajnish} } @article {45748, title = {Molecular features of bile salt hydrolases and relevance in human health}, journal = {Biochimica et Biophysica Acta - General Subjects}, volume = {1861}, year = {2017}, month = {JAN}, pages = {2981-2991}, type = {Article}, abstract = {Background: Bile salt hydrolase (BSH) enzyme is responsible for the de-conjugation of bile salts by commensal bacteria, thus playing a vital role in their colonization and survival in the mammalian intestine and determination of their probiotic potential. Further, bile deconjugation also leads to lowering of cholesterol and alterations in energy homeostasis, thus making BSH a clinically important enzyme. Scope of the review: Many recent observations have indicated that BSH may be involved in a multifaceted array of roles, directly or indirectly in the host and microbial physiology. BSH paralogues have now been found to occur in different microbes including free-living and pathogenic bacteria and Archaea. BSHs from various sources also show differential activity and substrate spectrum. Certain bacteria are known to possess multiple genes for BSH enzymes. BSHs have been reported to influence different metabolic phenomena, including bacterial pathogenesis and the maintenance of lipid and glucose homeostasis in the host. These observations necessitate an intense study into the biochemical, structural and regulatory features of BSH enzymes to better understand their role in regulating bacterial and host metabolism. Major conclusions: In this review, the available information on the characteristics of BSH enzymes have been organized in order to understand their interactions with a wide range of substrates and their myriad physiological roles, from bile resistance to signalling mechanisms. General significance: A detailed exploration of BSH architecture and regulation could provide insights into its evolution and a deeper appreciation of the multiple functions of this enzyme relevant to healthcare.}, doi = {10.1016/j.bbagen.2016.09.024}, author = {Chand, D. and Avinash, V. S. and Yadav, Y. and Pundle, A. V. and Suresh, C. G. and Ramasamy, S.} } @article {45664, title = {Molecular level control of the capacitance of two-dimensional covalent organic frameworks: role of hydrogen bonding in energy storage materials}, journal = {Chemistry of Materials}, volume = {29}, year = {2017}, month = {MAR}, pages = {2074-2080}, type = {Article}, abstract = {Two-dimensional redox-active covalent organic frameworks (COFs) are ideal materials for energy storage applications due to their high surface area, extended pi conjugated structure, tunable pore size, and adjustable functionalities. Herein, we report the synthesis and super capacitor application of two redox active COFs [TpPa-(OH)(2) and TpBD-(OH)(2)] along with the role of their redox active functional groups for the enrichment of specific capacitance. Of these COFs, TpPa-(OH)2 exhibited the highest specific capacitance of 416 F g(-1) at 0.5 A g(-1) current density in three electrode configuration while the highest specific capacitance was 214 F g(-1) at 0.2 A g(-1) current density in two electrode configuration. Superior specific capacitance was due to emergence of excellent pseudocapacitance by virtue of precise molecular level control over redox functionalities present in the COF backbone. This COF also demonstrated 66\% capacitance retention after 10 000 cycles along with 43\% accessibility of the redox-active hydroquinone (H2Q) moieties in three electrode configuration while the capacitance retention was 88\% after 10 000 cycles in two electrode configuration. Exceptionally high specific capacitance of TpPa-(OH)(2) was due to the reversible proton-coupled electron transfer (2H(+)/2(e-)) of hydroquinone/benzoquinone (H(2)Q/Q) moieties wherein H(2)Q and Qhad comparable chemical stabilities during redox cycling that originated from H-bonding, which was supported by calculated structures.}, doi = {10.1021/acs.chemmater.6b04178}, author = {Chandra, S. and Chowdhury, D.R and Addicoat, M. and Heine, T. and Paul, A. and Banerjee, R.} } @inbook {43983, title = {Molecular methods for identification of clostridium tetani by targeting neurotoxin}, booktitle = {Methods Molecular Biology}, volume = {1600}, year = {2017}, pages = {37-47}, abstract = {Tetanus is a potentially fatal muscle spasm disease. It is an important public health problem, especially in rural/tribal areas of developing countries. Tetanus toxin, a neurotoxin (tetanospasmin ), is the most important virulence factor that plays a key role in the pathogenicity of tetanus . Confirmation of virulence by confirming the production of tetanospasmin by infecting species forms the most important part in the diagnosis of tetanus . Various molecular methods have been devised for confirmation of diagnosis by targeting different genes. The most common molecular methods are tetanospasmin producing (TetX) gene-targeted methods using TetX-specific primers. Here, we describe various molecular methods targeting TetX gene such as polymerase chain reaction, pulsed-field gel electrophoresis, Southern blotting, loop-mediated isothermal amplification assay, etc. to confirm the virulence of Cl. tetani.}, doi = {10.1007/978-1-4939-6958-6_4}, author = {Dharne, Mahesh S. and Nagoba, Basavraj S. and Gohil, Kushal N.} } @article {42995, title = {Molecular motifs for additives that retard PEO crystallization}, journal = {Polymer Engineering \& Science}, volume = {57}, year = {2017}, month = {AUG}, pages = {857-864}, type = {Article}, abstract = {

We investigate the influence of several bifunctional phenol additives (resorcinol: RES, hydroquinone: HYD, p-hydroxybenzoic acid: PHBA, and p-nitrophenol: PNP) on the crystallization of matrix polymer, polyethyleneoxide. We employ solid state Nuclear Magnetic Resonance spectroscopy (NMR), Differential Scanning Calorimetry (DSC), optical microscopy, and Small Angle X-ray Scattering (SAXS) to investigate crystallization of the additivated PEO and compare with Density Functional Theory (DFT) calculations of additive-PEO interactions. Additive-polymer interactions are a function of the functional groups on the additive. Temperature-dependent spherulitic growth rate measurements from optical microscopy and SAXS lamellar long spacings indicate a distinct trend in the effect of additives on PEO crystallization. Change in PEO crystallization is most pronounced with PNP, followed by PHBA and finally RES and HYD. This trend correlates qualitatively with the binding energies of additive-PEO interactions from DFT studies. Our results suggest that DFT calculations might be a useful screening tool to evaluate the influence of additives on polymer crystallization. POLYM. ENG. SCI., 2016. {\textcopyright} 2016 Society of Plastics Engineers

}, doi = {10.1002/pen.24462}, author = {Shrivastava, Sudhakar Dinesh and Eldho, Kavalakal Mathai and Rajamohanan, P. R. and Ajithkumar, Thalasseril G. and Vanka, Kumar and Kumaraswamy, Guruswamy} } @inbook {45782, title = {Molecular tools for controlling nanoparticle size/morphologies}, booktitle = {Molecular materials: preparation, characterization, and applications}, year = {2017}, pages = {189-212}, publisher = {CRC Press}, organization = {CRC Press}, chapter = {Molecular tools for controlling nanoparticle size/morphologies}, abstract = {The preparation of nanoparticles (especially those of noble metals) predates the coinage of the term nano itself by several centuries. The earliest example of the preparation of nanoparticles has been linked to Roman artisans who created colored glass by probably mixing gold chloride and other salts of noble metals while making glass. Many artistic marvels such as the Lycurgus cup and the glass panels in many European cathedrals were created by this simple procedure. Furthermore, many believe that medicinal preparation such as {\textquotedblleft}aurum potabile{\textquotedblright} and formulations injected for treating rheumatic arthritis were made of colloidal gold. Several people such as the fourteenth-century Bolognese painters, the alchemists Paracelsus, Andreus Cassius, and Johannes Kunckel are all believed to have made the colloidal form of gold, which is the most studied form among the metallic nanoparticles. However, none of these methods of preparations or people were really interested to see in what form the metals existed in composite/solution or whether these existed 190as small ({\textquotedblleft}nano{\textquotedblright}) particles. Actually, it was Michael Faraday who first conjectured that the ruby red color imparted to the glass/ceramics could be due to the reduction of gold salts to metallic state. 1 He in fact prepared a {\textquotedblleft}sol{\textquotedblright} of gold by reacting a gold chloride solution with red phosphorous, thus causing the reduction of gold (III) ions to metallic gold. He was also the first person who inferred that the color imparted to the glass/ceramics could be due to the existence of gold in a {\textquotedblleft}finely divided metallic state.{\textquotedblright} Several systematic studies by Richard Adolf Zsigmondy, Theodor Svedberg, and Gustav Mie 2-5 on gold nanoparticles followed. However, the preparations in all these studies have been mainly curiosity driven and practical applications, if any, have been rather limited. One of the causes for this limitation could be related to the difficult preparative procedures. This major hurdle has been crossed thanks to the pioneering works first by Turkevich et al. 6 and later by Frens 7, 8 that provided the first major breakthrough as far as the simplification of gold colloid preparation was concerned. Procedures developed by these people were also the first ones where an organic molecule, trisodium citrate, was used for nanoparticle synthesis}, isbn = {978-148224595-0}, issn = {978-148224596-7}, doi = {10.1201/9781315118697}, author = {Sahu, P. and Shimpi, J. and Prasad, B.L.V.} } @article {43054, title = {Molybdenum oxide-mediated facile aliphatic nucleophilic fluorination}, journal = {Tetrahedron Letters}, volume = {58}, year = {2017}, month = {NOV}, pages = {59-62}, type = {Article}, doi = {10.1016/j.tetlet.2016.11.099}, author = {Said, Madhukar S. and Khandare, Leena and Shinde, Sandip S.} } @article {43783, title = {MoO3-rGO nanocomposites for electrochemical energy storage}, journal = {Applied Surface Science}, volume = {418}, year = {2017}, month = {OCT}, pages = {2-8}, type = {Article}, abstract = {We have synthesized the one dimensional (1D) MoO3 nanorods and MoO3-rGO nanocomposite by using sonochemical dispersion method at low temperature. The obtained products were characterized by using Raman spectroscopy, FT-IR, SEM, TEM and HR-TEM. We have demonstrated the electrochemical properties of MoO3 nanorods and MoO3-rGO nanocomposites. The specific capacitance for MoO3 nanorods and MoO3-rGO nanocomposite was calculated to be 3.3 F/g and 22.83 F/g at current density of 0.3 A/g respectively. The nanocomposite of MoO3-rGO shows the better electrochemical performance as compared to pristine MoO3 nanorods sample due to improvement in the conductivity. Our result suggests that the MoO3-rGO nanocomposites material has great potential for electrochemical energy storage and related applications. (C) 2016 Elsevier B.V. All rights reserved.}, keywords = {Energy storage, Nanocomposites, Nanorods, Storage (materials), Temperature}, doi = {10.1016/j.apsusc.2016.11.199}, author = {Khandare, Lina and Late, Dattatray J.} } @article {43954, title = {Multicolour and nearly white light emission in YP0.8V0.2O4:Sm3+ nanorods: controlled energy transfer}, journal = {Journal of Alloys and Compounds}, volume = {726}, year = {2017}, month = {DEC}, pages = {1161-1167}, type = {Journal Article}, abstract = {Nanorods of YP0.8V0.2O4:Sm{\textthreesuperior}$^{+}$ have been synthesized under hydrothermal conditions. Substitution of vanadium (V$^{5}$$^{+}$) sites in YVO4 by phosphorus ions (P$^{5}$$^{+}$) has been confirmed by Fourier transform infrared spectroscopy, X-ray diffraction and transmission electron microscopy. Careful selection of Sm{\textthreesuperior}$^{+}$ concentration in YP0.8V0.2O4 enables to achieve the controlled energy transfer from the VO4{\textthreesuperior}$^{-}$ absorption to the excited states of Sm{\textthreesuperior}$^{+}$ ions. The controlled energy transfer has been confirmed from the steady state luminescence and decay lifetime studies of VO4{\textthreesuperior}$^{-}$ emission. With the controlled retention of VO4{\textthreesuperior}$^{-}$ emission, tuning of light emission from the singly (Sm{\textthreesuperior}$^{+}$) doped YP0.8V0.2O4 nanorods is realized. At a particular doping concentration of Sm{\textthreesuperior}$^{+}$ (1.25 at.\%), a nearly white light emission is observed. The quantum yield of this nearly white light emission is found to be \~{}28\%. Tunability of the light and white light emission are supported by CIE chromaticity. The energy transfer efficiency from the VO4{\textthreesuperior}$^{-}$ absorption to the excited states of Sm{\textthreesuperior}$^{+}$ ion in YP0.8V0.2O4 reaches upto \~{}86\% with the doping concentration of 2.25 at.\%. }, keywords = {Energy Transfer, Luminescence, Multicolor, Nanorod}, doi = {10.1016/j.jallcom.2017.08.099}, author = {Singh, N.S.}, editor = {Wangkhem, R.} } @article {43890, title = {Multifunctional inulin tethered silver-graphene quantum dots nanotheranostic module for pancreatic cancer therapy}, journal = {Material Science and Engineering C- Materials for Biological Application}, volume = {78}, year = {2017}, month = {SEP}, chapter = {1203-1211}, abstract = {

Cancer nanotechnology is an emerging area of cancer diagnosis and therapy. Although considerable progress has been made for targeted drug delivery systems to deliver anticancer agents to particular site of interest, new nanomaterials are frequently being developed and explored for better drug delivery efficiency. In the present work, we have explored a novel nanoformulation based on silver-graphene quantum dots (Ag-GQDs) nanocomposite for its successful implementation for pancreatic cancer specific drug delivery in wistar rats. Carboxymethyl inulin (CMI); a modified variant of natural polysaccharide inulin is tethered with the nanocomposite via carbodiimide coupling to enhance the biocompatibility of nanoformulation. Experiments are performed to investigate the cytotoxicity reduction of silver nanoparticles after inulin tethering as well as anticancer efficacy of the system using 5-Fluorouracil (5-FU) as model drug. SEM, TEM, FT-IR, UV-vis, photoluminescence and anti proliferative assays (MTT) are performed for characterisation of the nanocomposite. Hyaluronic acid (HA) is conjugated as targeting moiety for CD-44 (cancer stem cell marker) to fabricate a complete targeted drug delivery vehicle specific for pancreatic cancer. In the present work two prime objectives were achieved; mitigation the toxicity of silver nanoparticles by inulin coating and it{\textquoteright}s in vivo application for pancreatic cancer. (C) 2017 Elsevier B.V. All rights reserved.

}, keywords = {acid, Dextran, Drug-delivery, graphene quantum dots, Inulin, Nanocomposite, Nanocomposites, Nanoparticles, Pancreatic Cancer, Silver nanoparticle, Strategies, Systems, Targeted Drug Delivery}, issn = {0928-4931}, doi = {10.1016/j.msec.2017.03.176}, author = {Joshi, Preeti Nigam and Agawane, Sachin and Agawane, Sachin and Agawane, Sachin and Sarkar, Dhiman and Sarkar, Dhiman} } @article {43941, title = {Multilocus sequence typing of Ochrobactrum spp. isolated from gastric niche}, journal = {Journal of Infection and Public Health }, volume = {10}, year = {2017}, month = {MAR-APR}, pages = {201-210}, type = {Journal Article}, abstract = {The human stomach is colonized by diverse bacterial species. The presence of non-Helicobacter pylori bacteria in urease-positive biopsies of individuals has been reported. Bacteria belonging to the Ochrobactrum genus have been documented in the human gastric niche. The co-occurrence of Ochrobactrum spp. with H. pylori was previously reported in an antral biopsy of a non-ulcer dyspeptic (NUD) subject from Northern India. There is no information on the genetic diversity of Ochrobactrum spp. isolated from the gastric niche in the stomach. We aimed to study the species distribution and diversity of Ochrobactrum spp. with and without H. pylori in urease-positive biopsies across three different geographical regions in India. Sixty-two Ochrobactrum isolates recovered from patients with an upper gastric disorder (n=218) were subjected to molecular identification and multilocus sequence typing. H. pylori DNA was found in the majority of biopsies, which had a variable degree of Ochrobactrum spp present. Interestingly, some of the urease-positive biopsies only had Ochrobactrum without any H. pylori DNA. Based on phylogenetic analysis, the Ochrobactrum isolates were distributed into the O. intermedium, O. anthropi and O. oryzae groups. This indicates there are multiple species in the gastric niche irrespective of the presence or absence of H. pylori. Antibiotyping based on colistin and polymyxin B could differentiate between O. intermedium and O. anthropi without revealing the resistance-driven diversity. Considering the prevalence of multiple Ochrobactrum spp. in the human gastric niche, it is important to evaluate the commensal and/or pathogenic nature of non-H. pylori bacteria with respect to their geographical distribution, lifestyle and nutrition needs.}, keywords = {Helicobater Pyroli, MLST, Non-Ulcer Dyspepsia, Ochrobactrum}, doi = {10.1016/j.jiph.2016.04.013}, author = {Kulkarni, Girish}, editor = {Gohil, Kushal} } @article {43976, title = {Multi-mode hydrogen storage in nanocontainers}, journal = {International Journal of Hydrogen Energy}, volume = {42}, year = {2017}, month = {AUG}, pages = {24256-24262}, type = {Article}, abstract = {Hydrogen can be stored in containers or in materials (in molecular or atomic forms). The atomic form can further exist as multiple phases. Molecular hydrogen can be adsorbed on the surface or can be present inside the material. By invoking multiple modes of hydrogen storage, we establish a paradigm shift in the philosophy of hydrogen storage. Using a novel strategy of storage of molecular hydrogen in metal (Pd) nanocontainers, we observe that 18\% hydrogen is in molecular form. Interestingly, this is achieved at 25 {\textdegree}C and 1 atm pressure; which is in contrast to storage in MOFs and carbonaceous materials like nanotubes. Enhancement in storage capacity as compared to Pd nanocrystals of the same mass is observed (36\% increase at 1 atm \& 25 {\textdegree}C), along with fast kinetics (0.5 wt\% hydrogen absorption in 5 s). A new mechanism for hydrogen storage involving the dual catalytic role of Pd is established.}, doi = {10.1016/j.ijhydene.2017.07.233}, author = {Shervani, Suboohi and Mukherjee, Puspal and Gupta, Anshul and Mishra, Gargi and Illath, Kavya and Ajithkumar, Thallaseril G. and Sivakumar, Sri and Sen, Pratik and Balani, Kantesh and Subramaniam, Anandh} } @article {43171, title = {Multiple functionalities of Ni nanoparticles embedded in carboxymethyl guar gum polymer: catalytic activity and superparamagnetism}, journal = {Applied Surface Science}, year = {2017}, month = {JAN}, abstract = {Composites comprising of metallic nanoparticles in polymer matrices have allured significant importance due to multifunctionalities. Here a simple protocol has been described to embed Ni nanoparticles in carboxymethyl guar gum (CMGG) polymer. The composite formation helps in the stabilization of Ni nanoparticles which are otherwise prone towards aerial oxidation. Further the nanoparticles retain their superparamagnetic nature and catalytic capacity. Ni-Polymer composite catalyses the reduction of 4-Nitrophenol to 4-Aminophenol very efficiently in presence of NaBH4, attaining a complete conversion under some experimental conditions. Ni-Polymer composite is well characterized using UV{\textendash}vis spectroscopy, FTIR, XPS, powder XRD, TGA, SEM and TEM. A detailed magnetic measurement using superconducting quantum interference device-vibrating sample magnetometer (SQUID-VSM) reveals superparamagnetic behaviour of the composite.}, author = {Sardar, Debasmita and Sengupta, Manideepa and Bordoloi, Ankur and Ahmed, Md. A. and Neogi, S. K. and Bandyopadhyay, Sanjoy and Jain, Ruchi and Gopinath, Chinnakonda S. and Bala, Tanushree} } @article {43872, title = {Multipronged quantitative proteomics reveals serum proteome alterations in breast cancer intrinsic subtypes}, journal = {Journal of Proteomics}, volume = {163}, year = {2017}, month = {JUN}, pages = {1-13}, type = {Article}, abstract = {Being molecularly heterogeneous, breast cancer tends to be a complicated oncological disease with high incidence rates throughout the world. The primary aim of this study was to identify the set of serum proteins with discriminatory capabilities towards the four major subtypes of breast cancer. We employed multipronged quantitative proteomic approaches like 2D-DIGE, iTRAQ and SWATH-MS and identified 307 differentially regulated proteins. Luminal A subtype consisted of 24, Luminal B subtype 38, HER2 Enriched subtype 17 and Triple negative breast cancer subtype 10 differentially regulated subtype specific proteins. These specific proteins were further subjected to bioinformatic tools which revealed the involvement in platelet degranulation, fibrinolysis, lipid metabolism, immune response, complement activation, blood coagulation, glycolysis and cancer signaling pathways in the subtypes of the breast cancer. The significant discrimination efficiency of the models generated through multivariate statistical analysis was decent to distinguish each of the four subtypes from controls. Further, some of the statistically significant differentially regulated proteins were verified and validated by immunoblotting and mass spectrometry based selected reaction monitoring (SRM) approach. Our Multipronged proteomics approaches revealed panel of serum proteins specifically altered for individual subtypes of breast cancer. The mass spectrometry data are available via ProteomeXchange with identifier PXD006441. Biological significance: Worldwide, breast cancer continues to be one of the leading causes of cancer related deaths in women and it encompasses four major molecular subtypes. As breast cancer treatment majorly depends on identification of specific subtype, it is important to diagnosis the disease at subtype level. Our results using multipronged quantitative proteomics identified 307 differentially regulated proteins in which 24 were specific for Luminal A, 38 for Luminal B, 17 for HER2 enriched and 10 proteins were specific for TN subtype. Bioinformatic analysis of these proteins revealed certain biological processes and pathways altered at subtype level and validation experiments of some of these proteins using immunoblotting and SRM assays are consistent with discovery data. This is the first comprehensive proteomic study on serum proteome alterations at subtype level which will not only help to distinguish subtype of breast cancer but also contribute to a better understanding of the molecular characteristic of breast cancer at individual subtype level. (C) 2017 Elsevier B.V. All rights reserved.}, doi = {10.1016/j.jprot.2017.05.007}, author = {Gajbhiye, Akshada and Dabhi, Raju and Taunk, Khushman and Jagadeeshaprasad, Mashanipalya G. and RoyChoudhury, Sourav and Mane, Anupama and Bayatigeri, Santhakumari and Chaudhury, Koel and Santra, Manas K. and Rapole, Srikanth} } @article {45676, title = {Multiscale modelling: hybrid quantum mechanics/molecular mechanics as an example and some recent developments}, journal = {Current Science}, volume = {112 }, year = {2017}, month = {APR}, pages = {1455-1462}, type = {Article}, abstract = {Most of the physical phenomena are multiscale in nature and therefore, to depict it properly one requires multiscale modelling techniques, i.e. physical models that are accurate over multiple length and time scales. The seminal work by Warshel and Levitt marks the beginning of hybrid quantum mechanics/molecular mechanics (QM/MM) method as a successful strategy towards the understanding of chemistry and physics in condensed phases and especially in biological systems. Recently, these methods have been extended to problems such as light-matter interaction, where the QM sub-system is excited from the ground to the excited states. The MM environment provides a field that changes the potential energy landscape of both the ground and excited states in a distinctly different way. In this review, we discuss the general strategy of multiscale modelling with emphasis on hybrid QM/MM and the recent developments in excited state QM/MM methods.}, doi = {10.18520/cs/v112/i07/1455-1462}, author = {Ghosh, Debashree} } @article {45360, title = {Machine learning prediction of interaction energies in rigid water clusters}, journal = {Physical Chemistry Chemical Physics }, volume = {20}, year = {2018}, month = {SEP}, pages = {22987-22996}, type = {Article}, abstract = {Classical force fields form a computationally efficient avenue for calculating the energetics of large systems. However, due to the constraints of the underlying analytical form, it is sometimes not accurate enough. Quantum mechanical (QM) methods, although accurate, are computationally prohibitive for large systems. In order to circumvent the bottle-neck of interaction energy estimation of large systems, data driven approaches based on machine learning (ML) have been employed in recent years. In most of these studies, the method of choice is artificial neural networks (ANN). In this work, we have shown an alternative ML method, support vector regression (SVR), that provides comparable accuracy with better computational efficiency. We have further used many body expansion (MBE) along with SVR to predict interaction energies in water clusters (decamers). In the case of dimer and trimer interaction energies, the root mean square errors (RMSEs) of the SVR based scheme are 0.12 kcal mol(-1) and 0.34 kcal mol(-1), respectively. We show that the SVR and MBE based scheme has a RMSE of 2.78\% in the estimation of decamer interaction energy against the parent QM method in a computationally efficient way.}, doi = {10.1039/c8cp03138j}, author = {Bose, Samik and Dhawan, Diksha and Nandi, Sutanu and Sarkar, Ram Rup and Ghosh, Debashree} } @article {44354, title = {Magnetically tunable liquid dielectric with giant dielectric permittivity based on core-shell superparamagnetic iron oxide}, journal = {Nanotechnology}, volume = {29}, year = {2018}, month = {JUL}, pages = {Article Number: 265707}, type = {Article}, abstract = {A liquid dielectric based on a core-shell architecture having a superparamagnetic iron oxide core and a shell of silicon dioxide was synthesized. The frequency dependence of dielectric properties was evaluated for different concentrations of iron oxide. The dependence of magnetic field on the dielectric properties was also studied. Aqueous ferrofluid exhibited a giant dielectric constant of 6.4 x 10(5) at 0.1 MHz at a concentration of 0.2 vol\% and the loss tangent was 3. The large rise in dielectric constant at room temperature is modelled and explained using percolation theory and Maxwell-Wagner-Sillars type polarization. The ferrofluid is presumed to consist of nanocapacitor networks which are wired in series along the lateral direction and parallel along longitudinal direction. On the application of an external magnetic field, the chain formation and its alignment results in the variation of dielectric permittivity.}, doi = {10.1088/1361-6528/aabc4e}, author = {Vinayasree, S. and Nitha, T. S. and Tiwary, C. S. and Ajayan, P. M. and Joy, P. A. and Anantharaman, M. R.} } @article {45476, title = {Manganese catalyzed N-alkylation of anilines with alcohols: ligand enabled selectivity}, journal = {Organic and biomolecular chemistry }, volume = {16}, year = {2018}, month = {NOV}, pages = {8175-8180}, type = {Article }, abstract = {Ligand enabled Earth-abundant manganese catalyzed N-alkylation of amines with alcohols via a hydrogen auto-transfer strategy is reported. The choice of the ligand plays a significant role in the alcohol reactivity (aliphatic or aromatic) toward N-alkylation reactions.}, issn = {1477-0520}, doi = {10.1039/c8ob01886c}, author = {Landge, Vinod G. and Mondal, Akash and Kumar, Vinit and Nandakumar, Avanashiappn and Balaraman, Ekambaram} } @article {44515, title = {Manganese-catalyzed direct conversion of ester to amide with liberation of H 2}, journal = {Organic Letters}, volume = {20}, year = {2018}, month = {JUN}, pages = {3381-3384}, type = {Article}, abstract = {

A simple and efficient Mn-catalyzed acylation of amines is achieved using both acyl and alkoxy functions of unactivated esters with the liberation of molecular hydrogen as a sole byproduct. The present protocol provides an atom-economical and sustainable route for the synthesis of amides from esters by employing an earth-abundant manganese salt and inexpensive phosphine-free tridentate ligand.

}, issn = {1523-7060}, doi = {10.1021/acs.orglett.8b01305}, author = {Mondal, Akash and Subaramanian, Murugan and Avanashiappan, Nandakumar and Balaraman, Kambaram} } @article {45423, title = {Mapping valence band and interface electronic structure changes during the oxidation of Mo to MoO3 via MoO2 and MoO3 reduction to MoO2: A NAPPES study}, journal = {Journal of Physical Chemistry C}, volume = {122}, year = {2018}, month = {OCT}, pages = {23034-23044}, type = {Article}, abstract = {

Tuning the surface energetics, especially work function (phi) of the materials, is of a great deal of interest for a wide range of surface- and interface-based devices and applications. How the phi of a solid surface changes under the reaction conditions is of paramount interest to the chemists, particularly in the areas of surface dependent phenomena such as, catalysis and electrochemistry. In the present study, by using the valence band and core-level photoelectron spectroscopy, surface-electronic changes from Mo to MoO3 via MoO2 was studied under relevant near-ambient pressure (NAP) and high temperature conditions. A very significant change in phi from Mo to MoO3 was observed and it is well corroborated with the changes in gas-phase vibrational features of O-2 in both near-ambient pressure ultraviolet photoelectron spectra (NAPUPS) as well in NAP X-ray photoelectron spectroscopy. Reversible changes in the electronic structure is observed when MoO3 was reduced in H-2 to MoO2. On the basis of the extent of oxidation/reduction of MoOx NAPUPS has shown, one or two additional peaks in the band gap at 0.6 and 1.6 eV below the Fermi level. Mo5+ features are identified in the VB and in the Mo 3d core levels with distinct features. Mo5+ features are also stable and essential to bridge MoO2 and MoO3 layers, and their co-existence. In addition, characteristic changes in Mo 4d and O 2p features observed from Mo to MoO3 and well corelated to the band gap of MoO3. Oxidation and reduction propagate from the surface to bulk; indeed, this has significant implications in surface-dependent phenomena. The present study demonstrates (a) the uniqueness of NAPUPS in identifying the subtle to large changes in the electronic structure on solid surfaces under common oxidation and reduction (in general, under reaction) conditions, and (b) relevance of NAPUPS to all surface dependent phenomena, such as catalysis and electrochemistry.

}, issn = {1932-7447}, doi = {10.1021/acs.jpcc.8b07024}, author = {Reddy, Kasala Prabhakar and Mhamane, Nitin B. and Ghosalya, Manoj Kumar and Gopinath, Chinnakonda S.} } @article {44194, title = {Marginally hydrogenated triphasic titania nanotubes for effective visible-light photocatalytic hydrogen generation}, journal = {Energy Technology}, volume = {6}, year = {2018}, month = {FEB}, pages = {280-288}, type = {Article}, abstract = {

We report the first demonstration of hydrogen-annealed triphase TiO nanotubes (anatase-rutile-brookite) (T-ARB) as a visible-light-active photocatalyst for water splitting with high quantum efficiency. As-synthesized T-ARB was annealed under hydrogen atmosphere at 250 and 4508 degrees C for 2 h. We found that the tubular structures were retained in the hydrogenated TiO2 samples. It was observed that the concentrations of Ti3+ and the oxygen vacancies and their distribution significantly increased with respect to the hydrogen annealing temperature. Such changes in defects were found to be critical in enhancing the photocatalytic activity of the hydrogen-annealed triphase TiO2 nanotubes. The triphase TiO2 nanotubes hydrogen annealed at 450 degrees C were 16 times more efficient than pristine TiO2. Such an increase in the photocatalytic activity was explained by a triphase band diagram with defect states below the conduction band of each phase, which facilitated visible-light activity and easy transfer of charge carriers from one phase to another. Our study showed that the well-designed multiphase construction with oxygen vacancies enhanced the photocatalytic activity tremendously owing to the presence of a higher number of phase junctions.

}, keywords = {charge transfer, Defects, Hydrogenation, titania, water splitting}, issn = {2194-4288}, doi = {10.1002/ente.201700406}, author = {Preethi, Laguduva K. and Mathews, Tom and Walczak, Lukasz and Gopinath, Chinnakonda S.} } @article {44232, title = {Mechanical activation in reduced graphite oxide/boron nitride nanocomposite electrocatalysts for significant improvement in dioxygen reduction}, journal = {Sustainable Energy \& Fuels}, volume = {2}, year = {2018}, month = {JAN}, pages = {252-261}, type = {Article}, abstract = {

A nanocomposite of reduced graphite oxide (rGO) with hexagonal boron nitride (h-BN) is prepared using a simple hydrothermal method. Significant enhancement in the surface area of the composite is mainly due to the pre-mechanical activation of pristine GO. The structural and morphological study reveals the formation of a homogeneous nanocomposite and masking of rGO sheets over micron sized h-BN particles respectively. Interestingly, the as-synthesized GOBN2-BM composite (nanocomposite of 2 wt\% h-BN with mechanically activated GO) catalyst exhibits significant oxygen electroreduction kinetics in terms of onset potential (E-onset = 0.89 V), half-wave potential (E-1/2 = 0.74 V) and limiting current density (J(L) = 4.4 mA cm(-2)) with a single step similar to 4-electron transfer pathway in alkaline medium. Though the composite catalysts exhibit higher overpotential (110 mV) than state-of-the-art Pt/C catalysts, they are much superior to previously reported carbon or h-BN based nanocomposite electrocatalysts. Importantly, the GOBN2-BM nanocomposite shows excellent tolerance towards both methanol oxidation and CO poisoning. Moreover, the nanocomposite catalysts show substantially higher stability than Pt/C catalysts even after 5000 cycles under similar conditions. Additionally, they show a better relative current stability (95\% retention) than that of a Pt/C catalyst, signifying immense selectivity and durability towards oxygen electroreduction kinetics. The electrocatalytic oxygen reduction activity of the nanocomposite is mainly attributed to the high surface area (thanks to mechanical activation of GO, leading to increased pore distribution) as well as the synergistic mechanism between the h-BN and carbon network of rGO. Hence, it could be a potential cathode catalyst to replace precious-metal based catalysts in alkaline fuel cells.

}, issn = {2398-4902}, doi = {10.1039/c7se00461c}, author = {Patil, Indrajit M. and Jijil, Chamundi P. and Lokanathan, Moorthi and Swami, Anita and Kakade, Bhalchandra} } @article {44620, title = {Mechanism of nickel(II)-catalyzed C(2)-H alkynylation of indoles with alkynyl bromide}, journal = {Organometallics}, volume = {37}, year = {2018}, month = {JUL}, pages = {2037-2045}, abstract = {

The nickel system (THF)(2)NiBr2/phen has recently been shown as an efficient catalyst for the C-H bond alkynylation of diverse heteroarenes with (triisopropylsilyl)alkynyl bromide via monodentate chelation assistance. Herein, we report an extensive mechanistic investigation for the direct alkynylation of indoles involving the well-defined nickel catalyst, which features a coordinative insertion pathway of alkynyl bromide with the Ni(II) catalyst. Catalytic relevant nickel complexes, (phen)NiCl2 (5), (phen)(2)NiCl2 (6) and [(phen)(3)Ni].NiCl4 (7) were isolated, and the complexes 6 and 7 were structurally characterized. Well-defined complexes were as competent as the in situ generated catalyst system (THF)(2)NiBr2/phen for the alkynylation of indoles. Various controlled studies and reactivity experiments were performed to understand the probable pathway for the alkynylation reaction. Kinetics analysis highlights that the complex (phen)NiX2 acts as a precatalyst, and the involvement of substrate indole and LiO{\textquoteright}Bu are essential for the generation of the active catalyst. Deuterium labeling and kinetic studies suggest that the process involving C-H cleavage and carbo-nickelation of indole is a crucial rate influencing step. Reactivity study of various alkynyl compounds with nickel-species highlights a migratory insertion route for the reaction. DFT calculations firmly support the experimental findings and suggest the coordinative insertion pathway of alkynyl bromide rather than oxidative addition toward the nickel(II) center.

}, issn = {0276-7333}, doi = {10.1021/acs.organomet.8b00177}, author = {Khake, Shrikant M. and Jain, Shailja and Patel, Ulhas N. and Gonnade, Rajesh G. and Vanka, Kumar and Punji, Benudhar} } @article {44516, title = {Mechanism of the formation of microphase separated water clusters in a water-mediated physical network of perfluoropolyether tetraol}, journal = {Soft Matter}, volume = {14}, year = {2018}, month = {MAR}, pages = {2339-2345}, abstract = {

Perfluoropolyether tetraol (PFPE tetraol) possesses a hydrophobic perfluoropolyether chain in the backbone and two hydroxyl groups at each chain terminal, which facilitates the formation of hydrogen bonds with water molecules resulting in the formation an extended physical network. About 3 wt\% water was required for the formation of the microphase separated physical network of PFPE tetraol. The mechanism responsible for the microphase separation of water clusters in the physical network was studied using a combination of techniques such as NMR spectroscopy, molecular dynamics (MD) simulations and DSC. MD simulation studies provided evidence for the formation of clusters in the PFPE tetraol physical network and the size of these clusters increased gradually with an increase in the extent of hydration. Both MD simulations and NMR spectroscopy studies revealed that these clusters position themselves away from the hydrophobic backbone or vice versa. The presence of intra-and inter-chain aggregation possibility among hydrophilic groups was evident. DSC results demonstrated the presence of tightly and loosely bound water molecules to the terminal hydroxyl groups of PFPE tetraol through hydrogen bonding. The data from all the three techniques established the formation of a physical network driven by hydrogen bonding between the hydrophilic end groups of PFPE tetraol and water molecules. The flexible nature of the PFPE tetraol backbone and its low solubility parameter favour clustering of water molecules at the terminal groups and result in the formation of a gel.

}, issn = {1744-683X}, doi = {10.1039/c7sm02181j}, author = {Deshpande, Ashwini A. and Torris, Arun A. T. and Pahari, Swagata and Menon, Shamal K. and Badiger, Manohar V. and Rajamohanan, P. R. and Wadgaonkar, Prakash P. and Roy, Sudip and Tonelli, Claudio} } @article {44517, title = {Mechanistic aspects of pincer nickel(II)-catalyzed C-H bond alkylation of azoles with alkyl halides}, journal = {Organometallics}, volume = {37}, year = {2018}, month = {MAR}, pages = {1017-1025}, abstract = {

The quinolinyl-based pincer nickel complex, kappa(N),kappa(N),kappa(N)-{C9H6N-(mu-N)-C6H4-NMe2}NiCl [((NNNMe2)-N-Q)-NiCl; (1)] has recently been demonstrated to be an efficient and robust catalyst for the alkylation of azoles with alkyl halides under copper-free conditions. Herein, we report the detailed mechanistic investigation for the alkylation of azoles catalyzed by ((NNNMe2)-N-Q)NiCl (1), which highlights an iodine atom transfer (IAT) mechanism for the reaction involving a Ni-II/Ni-III process. Deuterium labeling experiments indicate reversible cleavage of the benzothiazole C-H bond, and kinetic studies underline a fractional negative rate order with the substrate benzothiazole. The involvement of an alkyl radical during the alkylation is validated by radical clock and external additive experiments. An active intermediate species ((NNNMe2)-N-Q)Ni(benzothiazolyl) (5a) has been isolated and structurally characterized. The complex ((NNNMe2)-N-Q)Ni(benzothiazoly1) (5a) is found to be the resting state of catalyst 1. Kinetic analysis of electronically different intermediates suggests that the step involving the reaction of 5a with alkyl iodide is crucial and a rate-influencing step. DFT calculations strongly support the experimental findings and corroborate an IAT process for the alkylation reaction.

}, issn = {0276-7333}, doi = {10.1021/acs.organomet.8b00025}, author = {Patel, Ulhas N. and Jain, Shailja and Pandey, Dilip K. and Gonnade, Rajesh G. and Vanka, Kumar and Punji, Benudhar} } @article {44520, title = {Mechano-responsive room temperature luminescence variations of boron conjugated pyrene in air}, journal = {Chemical Communications}, volume = {54}, year = {2018}, month = {JUN}, pages = {6028-6031}, abstract = {

Stimuli responsive tunable luminescence is a promising field of research. Even though mechanofluorescence is widely studied, mechanophosphorescence remains unexplored. Here we report the mechano-driven fluorescence and phosphorescence variations of a pyrene tetraboronic ester derivative. The fluorochromic and room temperature phosphorescence features are supported by theoretical studies and single crystal analysis. The mechanically ground fluorescence active but phosphorescence inactive pyrene tetraboronic ester exhibits room temperature phosphorescence in air withmechanical force. The efficient intermolecular electronic coupling in the dimer formed upon scratching enables a good communication between singlet and triplet states, hence resulting in room temperature mechanophosphorescence.

}, issn = {1359-7345}, doi = {10.1039/c8cc03494j}, author = {Wakchaure, Vivek C. and Ranjeesh, Kayaramkodath C. and Goudappagouda and Das, Tamal and Vanka, Kumar and Gonnade, Rajesh and Babu, Sukumaran S.} } @article {45392, title = {Melamine formaldehyde-metal organic gel interpenetrating polymer network derived intrinsic Fe-N-doped porous graphitic carbon electrocatalysts for oxygen reduction reaction}, journal = {New Journal of Chemistry }, volume = {42}, year = {2018}, month = {DEC}, pages = {18690-18701}, type = {Article}, abstract = {Fe, N doped porous graphitic carbon electrocatalyst (Fe-MOG-MF-C), obtained by pyrolysis of an Interpenetrating Polymer Network (IPN) comprised of melamine formaldehyde (MF as hard segment) and Metal-Organic Gel (MOG as soft segment), exhibited significant Oxygen Reduction Reaction (ORR) activity in alkaline medium. BET surface area analysis of Fe-MOG-MF-C showed high surface area (821 m(2) g(-1)), while TEM, Raman and XPS results confirmed Fe and N co-doping. Furthermore, a modulated porous morphology with a higher degree of surface area (950 m(2) g(-1)) has been accomplished for the system (Fe-MOG-MFN-C) when aided by a sublimable porogen, such as naphthalene. XPS results further demonstrated that these systems exhibited a better degree of distribution of graphitic N and an onset potential value of 0.91 V vs. RHE in 0.1 M KOH solution following an efficient four-electron ORR pathway. The electrocatalytic activity of Fe-MOG-MFN-C is superior to that of Fe-MOG-MF-C by virtue of its higher graphitic N content and surface area. Thus, the study presents a new class of IPN derived MF-MOG nanocomposites with the potential to generate extended versions of in situ Fe-N doped porous graphitic carbon structures with superior ORR activity.}, issn = {1144-0546}, doi = {10.1039/c8nj03170c}, author = {Shijina, Kottarathil and llathvalappil, Rajith and Sumitha, N. S. and Sailaja, G. S. and Kurungot, Sreekumar and Nair, Balagopal N. and Mohamed, A. Peer and Anilkumar, Gopinathan M. and Yamaguchig, Takeo and Hareesh, U. S.} } @conference {45433, title = {Melanin-based composite materials for multifunctional applications}, booktitle = {256th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nanoscience, Nanotechnology and Beyond}, year = {2018}, month = {AUG}, publisher = {American-Chemical-Society}, organization = {American-Chemical-Society}, address = {Boston, MA}, abstract = {256th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nanoscience, Nanotechnology and Beyond}, author = {Shanmuganathan, Kadhiravan and Ram, Farsa and Pimpalkar, Nikhil} } @article {44521, title = {Membrane-induced organization and dynamics of the N-terminal domain of chemokine receptor CXCR1: insights from atomistic simulations}, journal = {Chemistry and Physics of Lipids}, volume = {210}, year = {2018}, month = {JAN}, pages = {142-148}, abstract = {

The CXC chemokine receptor 1 (CXCR1) is an important member of the G protein-coupled receptor (GPCR) family in which the extracellular N-terminal domain has been implicated in ligand binding and selectivity. The structure of this domain has not yet been elucidated due to its inherent dynamics, but experimental evidence points toward membrane-dependent organization and dynamics. To gain molecular insight into the interaction of the N-terminal domain with the membrane bilayer, we performed a series of microsecond time scale atomistic simulations of the N-terminal domain of CXCR1 in the presence and absence of POPC bilayers. Our results show that the peptide displays a high propensity to adopt a beta-sheet conformation in the presence of the membrane bilayer. The interaction of the peptide with the membrane bilayer was found to be transient in our simulations. Interestingly, a scrambled peptide, containing the same residues in a randomly varying sequence, did not exhibit membrane-modulated structural dynamics. These results suggest that sequence-dependent electrostatics, modulated by the membrane, could play an important role in folding of the N-terminal domain. We believe that our results reinforce the emerging paradigm that cellular membranes could be important modulators of function of G protein-coupled receptors such as CXCR1.

}, keywords = {All atom MD simulations, beta-sheet, CXCR1, Membrane interaction, N-terminal}, issn = {0009-3084}, doi = {10.1016/j.chemphyslip.2017.09.003}, author = {Kharche, Shalmali and Joshi, Manali and Sengupta, Durba and Chattopadhyay, Amitabha} } @article {44522, title = {Mesoporous shell@macroporous core aluminosilicates as sustainable nanocatalysts for direct N-alkylation of amines}, journal = {Chemnanomat}, volume = {4}, year = {2018}, month = {JUN}, pages = {537-541}, abstract = {

Aluminosilicate spheres with a macroporous core and mesoporous shell (Si/Al ratio of 11) is synthesised by a sol-gel method utilizing cetyltrimethyl ammonium bromide (CTAB) as a structure directing agent in basic medium. The selective incorporation of aluminium in the silica matrix results in the formation of aluminosilicates with an overall acidity of 0.32mmol/g with interconnected pores. Direct N-alkylation reaction is a prototype of C-N bond formation reaction and meso- macroporous aluminosilicate is shown to catalyze this reaction with excellent yield. The catalyst is tested and found sustainable for five catalytic cycles even without any high temperature regeneration step.

}, keywords = {Aluminosilicates, macroporous, Mesoporous, N-alkylation, nanocatalysis}, issn = {2199-692X}, doi = {10.1002/cnma.201800081}, author = {Sekhar, Anandakumari C. Sunil and Ashokkumar, Anumol Erumpukuthickal and Cygnet, Choorapoikayil T. and Lakshmi, Saseendranpillai Vidhya and Deepak, Francis Leonard and Vinod, Chathakudath P.} } @article {44334, title = {Mesoporous tin oxide: an efficient catalyst with versatile applications in acid and oxidation catalysis}, journal = {Catalysis Today}, volume = {309}, year = {2018}, month = {JUL}, pages = {61-76}, type = {Article}, abstract = {Mesoporous tin oxide was prepared by template assisted and template-free methods. As-prepared materials were calcined at various temperatures to generate different nature (Bronsted and Lewis), amount and strength of acidic sites. The physico-chemical properties of the catalysts were studied by XRD, N-2 sorption, pyridine-FTIR, NH3-TPD, DRS UV-vis, TGA, SEM, TEM, H-1 MAS and Sn-119 MAS NMR analyses. The catalytic behavior of mesoporous tin oxide catalysts was evaluated for acetalization and ketalization of glycerol with benzaldehyde and acetone respectively under solvent free conditions. The catalytic performance of mesoporous tin oxide was compared with that of other conventional solid acid catalysts namely H-ZSM-5, H-mordenite, H-beta, Al-MCM-41, Al-SBA-15 and Al-TUD-1. The efficiency of mesoporous tin oxide was also tested for cyclohexene epoxidation reaction. The catalyst prepared by template assisted method showed excellent catalytic performance compared to other catalysts due the difference in nature and amount of acidic sites in the catalyst. Meso-SnO2-T-350 was stable and reusable catalyst for four cycles without any appreciable loss in activity, and therefore it offers a good catalyst for potentially wide applications.}, doi = {10.1016/j.cattod.2017.10.009}, author = {Manjunathan, Pandian and Marakatti, Vijaykumar S. and Chandra, Prakash and Kulal, Atul B. and Umbarkar, Shubhangi B. and Ravishankar, Raman and Shanbhag, Ganapati V.} } @article {44523, title = {Metabolite profiling for biomarkers in schistosoma haematobium infection and associated bladder pathologies}, journal = {Plos Neglected Tropical Diseases}, volume = {12}, year = {2018}, month = {APR}, pages = {e0006452}, abstract = {

Background Metabolic fingerprinting analysis can offer insights into underlying reactions in a biological system; hence it is crucial to the understanding of disease pathogenesis and could provide useful tools for discovering biomarkers. We sought to examine the urine and plasma metabolome in individuals affected by urogenital schistosomiasis and its associated-bladder pathologies. Methodology Blood and midstream urine were obtained from volunteers who matched our inclusion criteria among residents from Eggua, southwestern Nigeria. Samples were screened by urinalysis, microscopy, PCR and ultrasonography, and categorised as advanced (urogenital schistosomiasis associated-bladder pathologies), infection-only (urogenital schistosomiasis alone) and controls (no infection and no pathology). Metabolites were extracted and data acquired with ultra high-performance liquid chromatography coupled with Thermo Q-Exactive orbitrap HRMS. Data was analysed with MetaboAnalyst, Workflow4Metabolomics, HMDB, LipidMaps and other bioinformatics tools, with univariate and multivariate statistics for metabolite selection. Principal findings There were low levels of host sex steroids, and high levels of several benzenoids, catechols and lipids (including ganglioside, phosphatidylcholine and phosphatidylethanolamine), in infection-only and advanced cases (FDR\< 0.05, VIP\> 2, delta\> 2.0). Metabolites involved in biochemical pathways related to chorismate production were abundant in controls, while those related to choline and sphingolipid metabolism were upregulated in advanced cases FDR\<0.05). Some of these human host and Schistosoma haematobium molecules, including catechol estrogens, were good markers to distinguish infection-only and advanced cases. Conclusions Altered glycerophospholipid and sphingolipid metabolism could be key factors promoting the development of bladder pathologies and tumours during urogenital schistosomiasis.

}, issn = {1935-2735}, doi = {10.1371/journal.pntd.0006452}, author = {Adebayo, Adewale S. and Mundhe, Swapnil D. and Awobode, Henrietta O. and Onile, Olugbenga S. and Agunloye, Atinuke M. and Isokpehi, Raphael D. and Shouche, Yogesh S. and Santhakumari, Bayatigeri and Anumudu, Chiaka I.} } @article {45408, title = {Metal oxide-promoted hydrodeoxygenation activity of platinum in pt-mox/al2o3 catalysts for green diesel production}, journal = {Energy \& Fuels}, volume = {32}, year = {2018}, month = {DEC}, pages = {12630-12643}, type = {Article}, abstract = {Catalytic deoxygenation of fatty acids into renewable hydrocarbons (green diesel) was investigated over 4Pt-8MO(x)/Al2O3 (M = Mo, Re, W, and Sn) catalysts prepared by the wet impregnation method. Platinum deposited on MOx-modified gamma-Al2O3 showed higher catalytic hydrodeoxygenation activity than that of the "neat" Pt/Al2O3 catalyst. The promotional effect of metal oxides (MOx) decreased in the following order: MoOx > ReOx > WOx > SnOx. Characterization studies revealed that metal oxides affect the textural and electronic properties of Pt. Supported Pt facilitated the reduction of these metal oxides. Synergy and electronic contact between Pt and MOx determined the catalytic deoxygenation performance. Fatty acid conversion increased with increasing metallic nature (decreasing binding energy) of Pt. Hydrodeoxygenation product selectivity correlated with the extent of metal oxide reduction. Among the catalysts, 4Pt-8MoO(x)/Al2O3 had the optimum dispersion, electron-rich Pt, and reduced Mo5+ species, enabling quantitative conversion of oleic acid with 93.5\% octadecane selectivity at a temperature as low as 220 degrees C and 20 bar hydrogen pressure. Metal oxide switched the mechanism of deoxygenation from decarbonylation/decarboxylation to hydrodeoxygenation. Fatty acids, methyl oleate, and vegetable oil were deoxygenated with equal efficiency over this catalyst. Catalysts were reusable in recycling studies only at higher temperature (320 degrees C) and not at lower temperature (260 degrees C), perhaps due to strong sticking of reactant molecules at lower temperature on the catalyst surface than at higher temperature.}, issn = {12630-12643}, doi = {10.1021/acs.energyfuels.8b03588}, author = {Janampelli, Sagar and Darbha, Srinivas} } @article {44524, title = {Metal-free annulation of β-acylamino ketones: facile access to spirooxazolines and oxazolines via oxidative C{\textendash}O bond formation}, journal = {Organic Chemistry Frontiers }, volume = {5}, year = {2018}, month = {OCT}, pages = {544-548 }, abstract = {A metal-free annulation reaction of β-acylamino ketone derivatives has been reported for the synthesis of a group of functionalized spirooxazolines and oxazolines in good to excellent yields. The reaction proceeds via phenyliodine(III) diacetate (PIDA)-mediated oxidative C{\textendash}O bond formation in the presence of BF3{\textendash}OEt2. The mild reaction conditions, broad substrate scope, simple execution and synthetic potential of the products make this novel protocol very attractive.}, doi = {10.1039/C7QO00783C}, author = {Chavan, Santosh S. and Rupanawar, Bapurao D. and Kamble, Rohit B. and Shelke, Anil M. and Gurunath Suryavanshi} } @article {45572, title = {Metal-free hypervalent iodine/tempo mediated oxidation of amines and mechanistic insight into the reaction pathways}, journal = {RSC Advances}, volume = {8}, year = {2018}, month = {SEP}, pages = {32055-32062}, type = {Article}, abstract = {A highly efficient metal free approach for the oxidation of primary and secondary amines to their corresponding aldehydes and ketones using PhI(OAc)2 in combination with a catalytic amount of TEMPO as an oxidizing agent is described. This protocol is rapid and provides diverse products under milder reaction conditions in excellent yields. In addition, the mechanistic study is well demonstrated by spectroscopic methods.}, doi = {10.1039/c8ra07451h}, author = {Bansode, A.H. and Suryavanshi, G.} } @article {44591, title = {"Metal-free{\textquoteright}{\textquoteright} synthesis of 1,2,3-triazoles via tandem azidation, intramolecular [3+2]-cycloaddition and aromatization of ethyl acrylate derivatives}, journal = {Tetrahedron Letters}, volume = {59}, year = {2018}, month = {JUN }, pages = {2365-2367}, abstract = {

An efficient {\textquoteleft}{\textquoteleft}one-pot{\textquoteright}{\textquoteright} method for the synthesis of substituted 1,2,3-triazole derivatives in excellent yields as single regioisomer is reported. The key transformation involves an atom-efficient tandem azidation, intramolecular [3+2]-cycloaddition and aromatization of acrylate derivatives on treatment with NaN3 in DMF under mild conditions. (C) 2018 Elsevier Ltd. All rights reserved.

}, keywords = {Intramolecular cycloaddition, Regioselective, Tandem azidation, triazoles}, issn = {0040-4039}, doi = {10.1016/j.tetlet.2018.05.020}, author = {Kumar, B. Senthil and Gadakh, Sunita and Sudalai, Arumugam} } @article {45354, title = {Metal-free synthesis of 3-thiocyanatobenzothiophenes by eosin Y photoredox-catalyzed cascade radical annulation of 2-alkynylthioanisoles}, journal = {European Journal of Organic Chemistry}, year = {2018}, month = {SEP}, pages = { 4867-4873}, type = {Article}, abstract = {

A convenient, efficient, metal-free synthesis of 3-thiocyanatobenzothiophenes has been developed that uses eosin Y in a visible-light-mediated photoredox-catalyzed anion oxidation of the ammonium salt of thiocyanate and proceeds through the cascade radical annulation of 2-alkynylthioanisole at room temperature. The present protocol requires visible light as a green energy source, an organic dye as the photocatalyst, and oxygen as a green oxidant to provide a mild route with a broad substrate scope for the formation of potentially bioactive 3-substituted benzothiophene derivatives in good yields.

}, doi = {10.1002/ejoc.201800833}, author = {Tambe, Shrikant D. and Jadhav, Mahesh S. and Rohokale, Rajendra S. and Kshirsagar, Umesh A.} } @article {45364, title = {Metamagnetism in nanosheets of Co-II-MOF with T-N at 26 K and a giant hysteretic effect at 5 K}, journal = {Inorganic Chemistry }, volume = {57}, year = {2018}, month = {DEC}, pages = {15044-15047}, type = {Article}, abstract = {Herein, we have synthesized at room-temperature two-dimensional nanosheets of a MOF comprised of cobalt(II) ion with benzenedicarboxylic acid ligand, which exhibited unusual magnetic properties. Direct-current magnetic susceptibility revealed an anti-ferromagnetic (AFM) transition at 26 K (Neel temperature, T-N) followed by a canting of the spin moments along with the concomitant appearance of a sigmoidal-shaped magnetization versus field (M-H) curve at 15 K. Such a canted AFM ordering led to nonzero remnant magnetization with a remarkably high coercive field of similar to 10 kOe at 5 K. Metamagnetism was further: substantiated by the alternating-current magnetic susceptibility measurements.}, issn = {0020-1669}, doi = {10.1021/acs.inorgchem.8b03064}, author = {Gupta, Kriti and Dadwal, Arun and Rana, Shammi and Jha, Plawan Kumar and Jain, Anil and Yusuf, S. M. and Joy, Pattayil A. and Ballav, Nirmalya} } @article {45451, title = {Methanol oxidation reaction on Pt based electrocatalysts modified ultramicroelectrode (UME): Novel electrochemical method for monitoring rate of CO adsorption}, journal = {Electrochimica Acta}, volume = {286}, year = {2018}, month = {OCT}, pages = {287-295}, type = {Article}, abstract = {Novel fast scan cyclic voltammetry (FSCV) based method has been developed to study methanol oxidation reaction on Pt nanoparticles (PtNPs) based catalysts. To support the cyclic voltammetry measurements at higher scan rates, micron-sized electrode geometries viz. PtNPs loaded on the single strand of carbon fiber (SSCF) and PtNPs decorated multiwalled carbon nanotubes (MWCNTs), loaded on commercial ultramicroelectrode (UME) have been employed. Deconvolution of the voltammograms obtained during methanol oxidation revealed three major anodic peaks. These peaks have been plausibly attributed to the electron transfer processes viz. methanol oxidation into CO/other intermediates, oxidation of these intermediates into CO2 and adsorption of un-oxidized CO on the catalyst surface. The peaks due to CO adsorption have been elucidated as a function of scan rates. The area under the peak as a function of time has been correlated to the rate of CO adsorption on these catalysts. The average rate of CO adsorption in methanol oxidation at Pt-SSCF and Pt-MWCNTs/UME are estimated to be 1.08 x 10(-8) mol cm(-2) s(-1) and 13.5 x 10(-8) mol cm(-2) s(-1) respectively. This novel method is proposed to generalize to any electrocatalysts of interest. (C) 2018 Published by Elsevier Ltd.}, issn = {0013-4686}, doi = {10.1016/j.electacta.2018.08.014}, author = {Joshi, Vrushali S. and Poudyal, Durgasha C. and Satpati, Ashis K. and Patil, Kashinath R. and Haram, Santosh K.} } @article {44196, title = {Method for identification of sensitive nodes in boolean models of biological networks}, journal = {IET Systems Biology}, volume = {12}, year = {2018}, month = {FEB}, pages = {1-6}, type = {Article}, abstract = {

Biological systems are often represented as Boolean networks and analysed to identify sensitive nodes which on perturbation disproportionately change a predefined output. There exist different kinds of perturbation methods: perturbation of function, perturbation of state and perturbation in update scheme. Nodes may have defects in interpretation of the inputs from other nodes and calculation of the node output. To simulate these defects and systematically assess their effect on the system output, two new function perturbations, referred to as not of function{\textquoteright} and function of not{\textquoteright}, are introduced. In the former, the inputs are assumed to be correctly interpreted but the output of the update rule is perturbed; and in the latter, each input is perturbed but the correct update rule is applied. These and previously used perturbation methods were applied to two existing Boolean models, namely the human melanogenesis signalling network and the fly segment polarity network. Through mathematical simulations, it was found that these methods successfully identified nodes earlier found to be sensitive using other methods, and were also able to identify sensitive nodes which were previously unreported.

}, keywords = {biological networks, Boolean functions, Boolean models, fly segment polarity network, human melanogenesis signalling network, perturbation methods, Perturbation theory, physiological models}, issn = {1751-8849}, doi = {10.1049/iet-syb.2017.0039}, author = {Dnyane, Pooja A. and Puntambekar, Shraddha S. and Gadgil, Chetan J.} } @article {44526, title = {Microbacterium telephonicum sp nov., isolated from the screen of a cellular phone}, journal = {International Journal of Systematic and Evolutionary Microbiology}, volume = {68}, year = {2018}, month = {APR}, pages = {1052-1058}, abstract = {

A cultivation-based study of the microbial diversity of cellular phone screens led to the isolation of a Gram-stain-positive, aerobic, rod-shaped and non-endospore-forming bacterium, designated S2T63(T), exhibiting phenotypic and genotypic characteristics unique to the type strains of closely related species. Phylogenetic analysis based on 16S rRNA gene sequences indicated that the strain is a member of Microbacterium, and most closely related to Microbacterium aurantiacum IFO 15234(T) and Microbacterium kitamiense Kitami C2(T). The DNA-DNA relatedness values of the strain S2T63(T) to M. aurantiacum KACC 20510(T), M. kitamiense KACC 20514(T) and Microbacterium laevaniformans KACC 14463(T) were 65\% (+/- 4), 29.5\% (+/- 3) and 55.9\% (+/- 4), respectively. The genomic DNA G+C content was 71.8 mol\%. The major fatty acids were anteiso C-15:0, iso-C-16 : 0, C-16 : 0 and anteiso-C-17 : 0. The main polar lipids were diphosphatidylglycerol, phosphatidylethanolamine, phosphatidylglycerol and two unidentified polar lipids. The peptidoglycan contained the amino acids glycine, lysine, alanine and glutamic acid, with substantial amounts of hydroxy glutamic acid detected, which is characteristic of peptidoglycan type B1 alpha. The predominant menaquinones were MK-12 and MK-13. Rhamnose, fucose and galactose were the whole-cell sugars detected. The strain also showed biofilm production, estimated by using crystal violet assay. Based on the results of the phenotypic and genotypic characterizations, it was concluded that the new strain represents a novel species of the genus Microbacterium, for which the name Microbacterium telephonicum is proposed, with S2T63(T) (=MCC 2967 T = KACC 18715 T = LMG 29293(T)) as the type strain.

}, keywords = {actinobacteria, bio-film, MALDI-TOF MS, mobile phone}, issn = {1466-5026}, doi = {10.1099/ijsem.0.002622}, author = {Rahi, Praveen and Kurli, Rashmi and Pansare, Aabeejjeet N. and Khairnar, Mitesh and Jagtap, Shubhangi and Patel, Nisha B. and Dastager, Syed G. and Lawson, Paul A. and Shouche, Yogesh S.} } @article {44527, title = {Microbial synthesis of mammalian metabolites of spironolactone by thermophilic fungus thermomyces lanuginosus}, journal = {Steroids}, volume = {136}, year = {2018}, month = {MAY}, abstract = {Mesophilic fungi are well recognized as models of mammalian drug metabolism. Thermophilic fungi remained unexplored despite having a unique mechanism of growing at higher temperatures and performing wide diverse reactions. The present investigation is directed to isolate a promising thermophilic fungal strain capable of biotransformation using spironolactone as a model drug. Two-stage fermentation protocol was followed for the process. The transformation of spironolactone was identified by HPLC and structure elucidation of the metabolites was done with the help of LC-MS/MS analysis and previous reports. A strain of Thermomyces lanuginosus isolated from decomposed banana peel waste was found to be most promising in transforming spironolactone to 4 metabolites viz.7α-thiospironolactone (M1) canrenone (M2), 7α-thiomethylspironolactone (M3) and 6β-OH-7α-thiomethylspironolactone (M4), the major mammalian metabolites reported previously. The synthesis of metabolites of spironolactone by T.lanuginosus similar to mammals clearly states that this fungus possess enzyme system similar to mammals. Hence, this fungus has the potential to use as a model organism for studying drug metabolism.}, doi = {10.1016/j.steroids.2018.05.011}, author = {Sreelatha, B. and Prasad, G. Shyam and Vankudoth, Koteswara Rao and Sivadevuni, Girisham} } @article {44224, title = {Microwave-assisted MgO NP catalyzed one-pot multicomponent synthesis of polysubstituted steroidal pyridines}, journal = {New Journal of Chemistry}, volume = {42}, year = {2018}, month = {JAN}, pages = {184-197}, type = {Article}, abstract = {

The present study reports a highly efficient and green synthetic route for the synthesis of steroidal pyridines. The synthetic methodology involves a microwave-assisted one-pot multicomponent reaction using MgO NPs as a heterogeneous, mild and reusable catalyst. The synthesized MgO NPs were characterized by FTIR, TGA/DTA and XRD analyses. The remarkable features of this protocol include simple operational procedure, shorter reaction profiles, mild reaction conditions, minimal chemical waste and economic viability. The recyclability of the catalyst and high yield of products make the proposed method a sustainable alternative.

}, issn = {1144-0546}, doi = {10.1039/c7nj03742b}, author = {Ansari, Anam and Ali, Abad and Asif, Mohd and Shamsuzzaman} } @article {44594, title = {MiRNA160 is associated with local defense and systemic acquired resistance against Phytophthora infestans infection in potato}, journal = {Journal of Experimental Botany}, volume = {69}, year = {2018}, month = {APR }, pages = {2023-2036}, abstract = {

To combat pathogen infection, plants employ local defenses in infected sites and elicit systemic acquired resistance (SAR) in distant tissues. MicroRNAs have been shown to play a significant role in local defense, but their association with SAR is unknown. In addition, no such studies of the interaction between potato and Phytophthora infestans have been reported. We investigated the role of miR160 in local and SAR responses to P. infestans infection in potato. Expression analysis revealed induced levels of miR160 in both local and systemic leaves of infected wild-type plants. miR160 overexpression and knockdown plants exhibited increased susceptibility to infection, suggesting that miR160 levels equivalent to those of wild-type plants may be necessary for mounting local defense responses. Additionally, miR160 knockdown lines failed to elicit SAR, and grafting assays indicated that miR160 is required in both local and systemic leaves to trigger SAR. Consistently, SAR-associated signals and genes were dysregulated in miR160 knockdown lines. Furthermore, analysis of the expression of defense and auxin pathway genes and direct regulation of StGH3.6, a mediator of salicylic acid-auxin cross-talk, by the miR160 target StARF10 revealed the involvement of miR160 in antagonistic cross-talk between salicylic acid-mediated defense and auxin-mediated growth pathways. Overall, our study demonstrates that miR160 plays a crucial role in local defense and SAR responses during the interaction between potato and P. infestans.

}, keywords = {Auxin-salicylic acid antagonism, microRNA, miR160, Phytophthora infestans, Solanum chacoense, Solanum tuberosum, systemic acquired resistance}, issn = {0022-0957}, doi = {10.1093/jxb/ery025}, author = {Natarajan, Bhavani and Kalsi, Harpreet S. and Godbole, Prajakta and Malankar, Nilam and Thiagarayaselvam, Aarthy and Siddappa, Sundaresha and Thulasiram, Hirekodathakallu V. and Chakrabarti, Swarup K. and Banerjee, Anjan K.} } @article {44528, title = {Mixed bacterial culture mediated direct conversion of bio-glycerol to diols}, journal = {Bioresource Technology}, volume = {250}, year = {2018}, month = {FEB}, pages = {86-93}, abstract = {

Direct and economic transformation of biodiesel derived crude glycerol is gaining more significance. During screening of bacterial cultures Klebsiella pneumoniae and Enterobacter aerogenes were able to convert crude bio-glycerol to 2,3-butanediol (2,3-BDO) and 1,3-propanediol (1,3-PDO), as major compounds, ethanol and acetoin as minor compounds, with a conversion of 69\% and 79\% respectively. Process optimization could achieve maximum conversion at pH 7.0, 37 degrees C, 30-40 g/L glycerol and 1.5 g of inoculum until 120 h. Mixed cultures led to complete glycerol conversion with optimal yield and productivity. An innovative approach of using crude glycerol for sustained growth and tolerance of bacteria as source of carbon and energy makes this study more significant. In addition to this, a mixed culture concept introduced here is expected to make impact in process economics for industrial scale synthesis for direct transformation of glycerol into C3 and specifically, C4 diols.

}, keywords = {1, 2, 3-Butanediol, 3-Propanediol, Bioconversion, Bioglycerol, Mixed culture}, issn = {0960-8524}, doi = {10.1016/j.biortech.2017.11.019}, author = {Parate, Roopa and Mane, Rasika and Dharne, Mahesh and Rode, Chandrashekhar} } @article {44230, title = {Modeling and simulation of a fluidized bed gasifier}, journal = {ASIA-Pacific Journal of Chemical Engineering}, volume = {13}, year = {2018}, month = {FEB}, pages = {2155}, type = {Article}, abstract = {

A mathematical model to simulate continuous gasification of coal particles in a bubbling fluidized bed reactor is presented. Material and energy balance equations have been formulated based on the 2-phase theory. Well-known correlations have been used to estimate the hydrodynamics. Devolatilization, heterogeneous reactions, and homogenous reactions have been included in the model. The model is used to simulate 29 experimental data sets from the published literature. The model predictions agree very well with the experimental data by adjusting the particle size. After establishing agreement with the data, the model was used to investigate influence of various operating parameters on overall performance (carbon conversion and the gross calorific value of generated gas). Thermodynamic analysis (using the minimization of the Gibbs free energy approach) has also been discussed. The presented model and results provide useful tool and insight on design and operation of fluidized bed gasifier.

}, issn = {1932-2135}, doi = {10.1002/apj.2155}, author = {Jain, A. A. and Mehra, A. and Ranade, V. V.} } @article {44590, title = {Modeling the universal viscoelastic response of polymer fibers}, journal = {Physical Review Materials}, volume = {2}, year = {2018}, month = {JUN}, pages = {062601}, abstract = {

Polymer fibers, including natural silk and synthetic fibers, exhibit universal viscoelastic response. On stretching below yield, they show logarithmic stress decay. On unloading fibers with a glassy amorphous phase, the stress recovers. A simple phenomenological model accurately describes data from independent mechanical experiments and provides insights into the micro structural origins of the fiber response. Counter to intuition, the model indicates that it is the crystalline regions, rather than the amorphous glass, that deform first on stretching fibers at high strain rates. On holding a stretched fiber, stress decays as a consequence of relaxations in amorphous regions. Finally, unloading the fiber transfers stress from the amorphous to crystalline regions resulting in stress recovery. Model parameters correlate well with the fiber microstructure. Crystal and amorphous moduli from the model match those from x-ray diffraction. Activation energies for the temperature dependence of the peak relaxation time are similar to those reported in the literature. Thus, a simple model that invokes only crystal-amorphous coexistence can successfully model the mechanical response of a wide variety of polymer fibers.

}, issn = {2475-9953}, doi = {10.1103/PhysRevMaterials.2.062601}, author = {Sharma, Aakash and Kumaraswamy, Guruswamy and Thakre, Shirish} } @article {45347, title = {Modelling of water-to-gas hollow fiber membrane humidifier}, journal = {Chemical Engineering Science }, volume = {192}, year = {2018}, month = {DEC}, pages = {955-971}, type = {Journal Article}, abstract = {

A microscopic mathematical model is developed for membrane based water-to-gas humidification by rigorously accounting for phase equilibrium between the membrane and water phases as well as membrane and gas phases in addition to the coupled heat and mass transfer occurring across the membrane. The model is then integrated along the length of a hollow fiber membrane humidifier in order to predict humidifier performance as a function of design variables, operating variables and operational strategies. For realistic values of membrane thickness and flow parameters, the model suggests that while membrane-gas interfacial resistance alone is crucial for heat transfer, the vapor transfer is governed by the combined resistances of diffusion within the membrane and membrane-gas interface. The model is validated against experimental data obtained using a commercial hollow fiber

}, keywords = {Coupled Heat and Mass, Fuel Cell Applications, Humidification, Phase equilibrium, Proton exchange membrane, Water-to-gas}, doi = {10.1016/j.ces.2018.08.015}, author = {Pandey, R. and Lele, A.} } @article {44587, title = {Modern trends in inorganic chemistry: celebration of inorganic chemistry in India}, journal = {Journal of Chemical Sciences}, volume = {130}, year = {2018}, month = {JUL}, pages = {Article Number: UNSP 75}, doi = {10.1007/s12039-018-1499-z}, author = {Chikkali, Samir H. and Anand, Venkataramanarao G. and Srinivas, Darbha and Kumbhar, Avinash S.} } @article {45588, title = {Modification of porous polyethylene scaffolds for cell attachment and proliferation}, journal = {International journal of nanomedicine}, volume = {13}, year = {2018}, month = {MAR}, pages = {87-90}, type = {Article}, abstract = {

Synthetic polymers are widely researched for their use in tissue engineering. Control in size, surface area, pore size, and elasticity are the biggest advantages of using a man-made polymer. However, often the polymers are hydrophobic (do not encourage cell attachment); hence, it is hugely challenging to integrate them with the normal tissues. Herein, we have tried to overcome this disadvantage of polymers by coating them with citrate-stabilized gold nanoparticles and arginine. High-density polyethylene, upon multiple treatments, shows low water contact angle, which encourages cell attachment and proliferation in comparison to the untreated polymers.

}, doi = {10.2147/IJN.S125000}, author = {Sengupta, P. and Surwase, S. S. and Prasad, B. L.} } @article {44593, title = {Modulated photochemical reactivities of O-acetylated (3{\textquoteright}, 5{\textquoteright}-dimethoxyphenyl) heteroaryl acyloin derivatives under direct irradiation and photo-induced electron transfer conditions}, journal = {Photochemical \& Photobiological Sciences}, volume = {17}, year = {2018}, month = {JUN }, pages = {835-845}, abstract = {

3{\textquoteright}, 5{\textquoteright}-Dimethoxybenzoin esters are important photoremovable protecting groups which form 2-phenylbenzofuran derivatives upon photo-release. We utilized a similar concept to test a photochemical method of installing a benzofuran moiety to the conjugated backbone by subjecting O-acetylated (3{\textquoteright}, 5{\textquoteright}-dimethylphenyl) heteroaryl acyloin derivatives through direct photo irradiation and a photo-induced electron transfer reaction. These photochemical methods were explored for a variety of heteroaromatic substrates appended on the ketone part of the O-acetylated cross-acyloin derivatives. The furan, thiophene and bithiophene derivatives led to the expected cyclized (benzofuran capped) products but the derivatives with extended conjugation decomposed under direct irradiation. However, under irradiation in the presence of an electron donor such as triethylamine, the extended acyloin derivatives afforded both cyclized and deacetoxylated products. The semiconducting nature of the extended cyclized products was also explored and tested for solution-processed organic field effect transistors, providing a maximum hole mobility of 1.3 x 10(-6) cm(2) V-1 s(-1).

}, issn = {1474-905X}, doi = {10.1039/c8pp00082d}, author = {Bisht, Rajesh and Singh, Saumya and Krishnamoorthy, Kothandam and Nithyanandhan, Jayaraj} } @article {44530, title = {Modulation of reactivity of singlet radical pair in continuous flow: photo-fries rearrangement}, journal = {Journal of Photochemistry and Photobiology A: Chemistry}, volume = {364}, year = {2018}, month = {JUN}, pages = { 316-321}, type = {Article}, abstract = {

Photo-Fries rearrangement of phenyl benzoate is studied using continuous flow for modulating the reactivity of singlet radical pair by changing the viscosity of the solvent. The effect of flow and proximity of the reactants with the light source on the reactivity of radical pair, formed from singlet excited state was investigated in details. In non-viscous solvent, the results from flow synthesis were comparable to batch reactor. In viscous solvents, selectivity of ortho- and para-isomers (o-/p- isomer) of the product could be controlled by changing viscosity as well as the flow rate. Using flow synthesis, ortho- and para-isomer ratio was obtained as high as 8.45 which are twice as compared to batch experiment with in fraction of residence time.

}, doi = {10.1016/j.jphotochem.2018.06.014}, author = {Karjule, Neeta and Sharma, Mrityunjay K. and Nithyanandhan, Jayaraj and Kulkarni, Amol} } @article {44531, title = {Molecular modeling studies and in vitro screening of dihydrorugosaflavonoid and its derivatives against mycobacterium tuberculosis}, journal = {RSC Advances}, volume = {8}, year = {2018}, month = {MAY}, pages = {10634-10643}, abstract = {

Novel drug regimens against tuberculosis (TB) are urgently needed and may be developed by targeting essential enzymes of Mtb that sustain the pathogenicity of tuberculosis. In the present investigation, series of compounds (5a-f and 6a-f) based on a naturally occurring rugosaflavonoid moiety were evaluated by in silico molecular modeling studies against -ketoacyl-ACP reductase (MabA) (PDB ID: IUZN) and pantothenate kinase (PanK) (PDB ID: ; 3AF3). Compounds 5a, 5c, 5d, and 6c, which had docking scores of -8.29, -8.36, -8.17 and -7.39 kcal mol(-1), respectively, displayed interactions with MabA that were better than those of isoniazid (-6.81 kcal mol(-1)). Similarly, compounds 5a, 5c, 5d, and 6c, which had docking scores of -7.55, -7.64, -7.40 and -6.7 kcal mol(-1), respectively, displayed interactions with PanK that were comparable to those of isoniazid (-7.64 kcal mol(-1)). Because of their docking scores, these compounds were screened in vitro against Mycobacterium tuberculosis H37Ra (Mtb) using an XRMA protocol. Among the screened compounds, the dihydrorugosaflavonoid derivatives 5a, 5c, and 5d had IC50 values of 12.93, 8.43 and 11.3 g mL(-1), respectively, and exhibited better inhibitory activity than the parent rugosaflavonoid derivatives. The rugosaflavonoid derivative 6c had an IC50 value of 17.57 g mL(-1). The synthesized compounds also displayed inhibitory activity against the Gram-positive bacteria Bacillus subtilis and Staphylococcus aureus. The present study will be helpful for the further development of these molecules into antitubercular lead candidates.

}, issn = {2046-2069}, doi = {10.1039/c8ra00636a}, author = {Puranik, Ninad V. and Srivastava, Pratibha and Swami, Sagar and Choudhari, Amit and Sarkar, Dhiman} } @article {45539, title = {Molecular signatures of cholesterol interaction with serotonin receptors.}, journal = {Advances in experimental medicine and biology}, volume = {1112}, year = {2018}, month = {NOV}, pages = {151-160}, type = {Article}, doi = {10.1007/978-981-13-3065-0_11} } @article {44391, title = {Molecular view of CO2 capture by polyethylenimine: role of structural and dynamical heterogeneity}, journal = {Langmuir}, volume = {34}, year = {2018}, month = {MAY}, pages = {5138-5148}, abstract = {The molecular thermodynamics and kinetics of CO2 sorption in Polyethylenimine (PEI) melt have been investigated systematically using GCMC and MD simulations. We elucidate presence of significant structural and dynamic heterogeneity associated with the overall absorption process. CO2 adsorption in a PEI membrane shows a distinct two-stage process of a rapid CO2 adsorption at the interfaces (hundreds of picoseconds) followed by a significantly slower diffusion limited release toward the interior bulk regions of PEI melt (hundreds of nanoseconds to microseconds). The spatial heterogeneity of local structural features of the PEI chains lead to significantly heterogeneous absorption characterized by clustering and trapping of CO2 molecules that then lead to subdiffusive motion of CO2. In the complex interplay of interaction and entropy, the latter emerges out to be the major determining factor with significantly higher solubility of CO2 near the interfaces despite having lower density of binding amine groups. Regions having higher free-volume (entropically favorable) viz. interfaces, pores and loops demonstrate higher CO2 capture ability. Various local structural features of PEI conformations, for example, inter- and intrachain loops, pores of different radii, and di- or tricoordinated pores are explored for their effects on the varying CO2 adsorption abilities.}, doi = {10.1021/acs.langmuir.8b00204}, author = {Sharma, Pragati and Chakrabarty, Suman and Roy, Sudip and Kumar, Rajnish} } @article {44637, title = {Morphological ensembles of N-doped porous carbon derived from ZIF-8/Fe-graphene nanocomposites: processing and electrocatalytic studies}, journal = {ChemistrySelect}, volume = {3}, year = {2018}, month = {AUG}, pages = {8688-8697}, abstract = {

Engineering the active site density of porous carbon catalysts for enhanced electrocatalytic activity is the current focus in the quest for economically viable fuel cells. Herein, we synthesise ZIF-8/Fe-graphene composites for the formation of N and Fe co-doped carbon with diverse morphologies ranging from tubes and sheets to frameworks of carbon. A synthetic strategy involving the one pot synthesis of ZIF-8 based composites is accomplished by the reaction of 2-methylimidazole with mixed Zn/Fe salt solution containing graphene dispersions. The high temperature heat treatment of this precursor mix yielded micro-meso porous architectures of N, Fe co-doped carbon with dispersions of Fe/Fe3C. An onset potential value of 0.95 V and a half-wave potential of 0.82 V coupled with excellent durability and stability in alkaline medium indicated improved electrocatalytic performances over its commercial Pt/C counterpart. The appreciable electrocatalytic properties of the synthesized carbon are attributed to its morphological diversity, hybrid structure, high N doping and its heteroporous characteristics. The dispersed Fe/Fe3C and FeNx sites facilitated enhanced oxygen adsorption and the graphene inclusions in the composite provided retention of high nitrogen contents.

}, keywords = {electrocatalyst, fuel cell, N- Fe co-doped carbon, oxygen reduction reaction, ZIF-8}, issn = {2365-6549}, doi = {10.1002/slct.201801419}, author = {Thomas, Minju and Illathvalappil, Rajith and Kurungot, Sreekumar and Nair, Balagopal N. and Mohamed, A. Peer and Anilkumar, Gopinathan M. and Yamaguchi, Takeo and Hareesh, U. S.} } @article {44632, title = {Morphology and thermophysical properties of non-aqueous titania nanofluids}, journal = {Heat and Mass Transfer}, volume = {54}, year = {2018}, month = {SEP}, pages = {2645-2650}, abstract = {

This work deals with the experimental investigation on thermophysical properties of TiO2-nanofluids and characterization of morphology and structure of TiO2 nanoparticles. Non-aqueous liquids like silicone oil and ethylene glycol are used as base fluids to prepare the nanofluids. Thermophysical properties including viscosity and thermal conductivity of these nanofluids are measured at different concentrations and temperatures. Results showed that silicone oil-based TiO2 nanofluid is Newtonian and the viscosity of this nanofluid increases with the loading of nanoparticles but it decreases nonlinearly with increasing temperature. Existing viscosity models are found unable to predict the viscosity of nanofluids. Although the effective thermal conductivities of both the silicone oil and ethylene glycol-based nanofluids increased with the TiO2 concentration, their enhanced thermal conductivity was found to decrease with increasing temperature.

}, issn = {0947-7411}, doi = {10.1007/s00231-018-2308-4}, author = {Murshed, S. M. S. and Santos, F. J. V. and Nieto de Castro, C. A. and Patil, V. S. and Patil, K. R.} } @article {44532, title = {Multi-faceted role of melatonin in neuroprotection and amelioration of tau aggregates in alzheimer{\textquoteright}s disease}, journal = {Journal of Alzheimers Disease}, volume = {62}, year = {2018}, month = {MAY}, pages = {1481-1493}, abstract = {

Alzheimer{\textquoteright}s disease (AD) is one of the major age related neurodegenerative diseases whose pathology arises due to the presence of two distinct protein aggregates, viz., amyloid-beta plaques in extracellular matrix and tau neurofibrillary tangles in neurons. Multiple factors play a role in AD pathology, which includes familial mutations, oxidative stress, and post-translational modifications. Melatonin is an endocrine hormone, secreted during darkness, derived from tryptophan, and produced mainly by the pineal gland. It is an amphipathic molecule, which makes it suitable to cross not only blood-brain barrier, but also to enter several other subcellular compartments like mitochondria and endoplasmic reticulum. In this context, the neuroprotective effect of melatonin may be attributed to its role as an antioxidant. Melatonin{\textquoteright}s pleiotropic function as an antioxidant and neuroprotective agent has been widely studied. However, its direct effect on the aggregation of tau and amyloid-beta needs to be explored. Furthermore, an important aspect of its function is its ability to regulate the process of phosphorylation of tau by affecting the function of kinases and phosphatases. In this review, we are focusing on the pleiotropic function of melatonin on the aspect of its neuroprotective function in tau pathology, which includes antioxidant function, regulation of enzymes, including kinases and enzymes involved in free radical scavenging and mitochondrial protection.

}, keywords = {Alzheimer{\textquoteright}s disease, hyperphosphorylation, melatonin, mitochondria, Protein aggregation, tau protein}, issn = {1387-2877}, doi = {10.3233/JAD-170900}, author = {Balmik, Abhishek Ankur and Chinnathambi, Subashchandrabose} } @article {44534, title = {Multifunctional activated carbon with antimicrobial property derived from Delonix regia biomaterial for treatment of wastewater}, journal = {Journal of Environmental Chemical Engineering }, volume = {6}, year = {2018}, month = {FEB}, pages = {169-181}, abstract = {In this work, we report the development of a multifunctional high surface area activated carbon (DRP), from a biomaterial, Delonix regia, with antimicrobial potential and demonstrated its applicability towards removal of two reactive dyes, Reactive Red (RR-120) and Reactive Blue (RB-4) with an adsorption capacity of \~{}6.36 and 24 mg{\textperiodcentered}g-1 respectively. The newer multifunctional activated carbon was prepared from the deseeded pods of Delonix regia through thermo-chemical surface modification and characterized for surface and morphological characteristics, chemical composition, and thermal stability. DRP exhibited a high surface area of 1577 m2{\textperiodcentered}g-1 with various active functional groups. The decolourisation efficiency achieved was very high, \~{}98\% for both the dyes. The effects of various operating parameters like pH, initial dye concentration, adsorbent dosage, surfactant, salt etc. were investigated and the batch adsorption equilibrium data in each dye system was analyzed with various isotherms-Langmuir, Freundlich, and Tempkin. The kinetics of the adsorption process was best represented by pseudo-second order kinetic model and the adsorption efficiency was also illustrated in the binary system of varying dye compositions. DRP could successfully reduce the microbial growth of Gram positive B. subtilis with a higher zone of inhibition.}, doi = {10.1016/j.jece.2017.11.056}, author = {Louis, Mary R. and Sorokhaibam, Laxmi Gayatri and Bhandari, Vinay M. and Bundale, Sunita} } @article {44648, title = {Multi-step continuous flow synthesis of the cystic fibrosis medicine ivacaftor}, journal = {Reaction Chemistry \& Engineering}, volume = {3}, year = {2018}, month = {AUG}, pages = {520-526}, abstract = {

A continuous flow ozonolysis method combined with a multi-step flow sequence is developed for the synthesis of the drug ivacaftor for the first time. Safe ozonolysis, a continuous flow quadruple reaction to construct a quinolone scaffold, and inline extraction followed by continuous phase separation are the key features of the present work. The feasibility of using a continuous mixed flow reactor, commonly referred to as a continuous stirred tank reactor (CSTR), is also investigated for the relatively slow reaction step. The current integrated multi-step flow synthesis can produce 7.2 g of the drug ivacaftor per day on a laboratory scale, which is sufficient to treat 50 patients per day. The present route can also be used as a general route for the synthesis of other related drugs such as quinolone antibiotics.

}, issn = {2058-9883}, doi = {10.1039/c8re00025e}, author = {Vasudevan, N. and Sharma, Mrityunjay K. and Reddy, D. Srinivasa and Kulkarni, Amol A.} } @article {44653, title = {Multistimuli-responsive interconvertible low-molecular weight metallohydrogels and the in situ entrapment of CdS quantum dots therein}, journal = {Chemistry of Materials}, volume = {30}, year = {2018}, month = {JUL}, pages = {4755-4761}, abstract = {

Two low molecular weight metallohydrogels (ZALA and CALA) have been synthesized from an amino-acid based ligand precursor (LA) and two different metal salts [zinc acetate dihydrate (ZA) and cadmium acetate dihydrate (CA), respectively. These two hydrogels show a unique chemically stimulated interconversion to each other via a reversible gel-sol gel pathway. This programmable gel-sol reversible system satisfies logic operations of a basic Boolean logic (INHIBIT) gate. Also, these hydrogels can be degraded into different MOF phases at room temperature spontaneously or in the presence of chloride and bromide salts (NaCl and NaBr.). CdS quantum dots can be grown inside the CALA gel matrix (CdS@CALA) in the presence of small amount of Na2S. This CdS doped gel exhibits time dependent tunable emission (white to yellow to orange) as a consequence of a slow agglomeration process of the entrapped quantum dots inside the gel matrix. This luminescence property also reflects the corresponding gel derived MOFs (obtained either by self-degradation of CdS@CALA or via anion induction) as well. This, to the best of our knowledge, is probably the simplest way to make a CdS quantum dot based composite material where CdS is entrapped within the gel and the gel-derived MOF matrix.

}, issn = {0897-4756}, doi = {10.1021/acs.chemmater.8b01698}, author = {Bera, Saibal and Chakraborty, Amit and Karak, Suvendu and Halder, Arjun and Chatterjee, Soumyajyoti and Saha, Subhadeep and Banerjee, Rahul} } @article {46074, title = {Magnetic parameters of SrFe12O19 sintered from a mixture of nanocrystalline and micron-sized powders}, journal = {Ceramics International}, volume = {45}, year = {2019}, month = {JUL}, pages = {13592-13596}, type = {Article}, abstract = {

Obtaining higher magnetic parameters is essential for high-power sintered strontium ferrite (SrFe12O19) for various applications. A novel approach has been made to improve the magnetic parameters of sintered strontium ferrite by making self-composites from nano and micron-sized powders. Powders with two different weight ratios (50 wt\% nano:50 wt\% micron and 75 wt\% nano:25 wt\% micron) were mixed together, compacted and sintered at 1200 degrees C for 1 h. For a self-composite of 75 wt\% nano and 25 wt\% micron-sized powders, coercivity (H-c) of 3076 Oe has been obtained, larger than the values for the sintered compacts from the component powders. The present study suggests that the magnetic parameters of sintered SrFe12O19 can be improved by making self-composite comprising of nanocrystalline and micron-sized powders.

}, keywords = {Ceramics, Magnetic materials, microstructures, Self-composites, strontium ferrite}, issn = {0272-8842}, doi = {10.1016/j.ceramint.2019.04.023}, author = {Shashanka, H. M. and Anantharamaiah, P. N. and Joy, P. A.} } @article {46008, title = {Magnetic properties of sintered CoFe2O4-BaTiO3 particulate magnetoelectric composites}, journal = {Ceramics International}, volume = {45}, year = {2019}, month = {JUN}, pages = {12307-12311}, type = {Article}, abstract = {

The magnetic properties of sintered particulate magnetoelectric CoFe2O4 - BaTiO3 composites have been studied. The particulate composites are sintered in the temperature range 1000-1300 degrees C, for a short duration of 10 min. The magnetic transition temperature (T-c) of CoFe2O4 is found to decrease with increasing the sintering temperature and sintering time, as well as on increasing the BaTiO3 content in the composites. Similarly, a reduced saturation magnetization at room temperature, compared to that expected for the CoFe2O4 content, is also observed. Powder X-ray diffraction studies showed the presence of the impurity phase related to the hexagonal ferrite BaFe12O19 in all the composites. Ba2Fe2Ti4O13 is observed as a second impurity phase in the BaTiO3 - rich composites. The present studies suggest that the composition of the piezomagnetic (CoFe2O4) phase in the CoFe2O4 - BaTiO3 magnetoelectric composite is affected during the sintering process.

}, keywords = {composites, magnetic properties, Sintering}, issn = {0272-8842}, doi = {10.1016/j.ceramint.2019.03.145}, author = {Mohan, S. and Joy, P. A.} } @article {46085, title = {Manganese-catalyzed direct C-C coupling of -C-H bonds of amides and esters with alcohols via hydrogen autotransfer}, journal = {Dalton Transactions}, volume = {48}, year = {2019}, month = {JUN }, pages = {7094-7099}, type = {Article}, abstract = {

Herein we report an efficient manganese-catalyzed C-alkylation of unactivated amides and tert-butyl acetate using alcohols as alkylating agents. This elegant approach exhibits a broad substrate scope providing the C-C coupled products of amides via a hydrogen auto-transfer strategy using aryl, heteroaryl, and aliphatic alcohols.

}, issn = {1477-9226}, doi = {10.1039/c8dt05020a}, author = {Rana, Jagannath and Gupta, Virendrakumar and Balaraman, Ekambaram} } @article {46006, title = {Mapping fusogenicity of ciprofloxacin-loaded liposomes with bacterial cells}, journal = {AAPS Pharmscitech}, volume = {20}, year = {2019}, month = {JUL}, pages = {180}, type = {Article}, abstract = {

The process of liposome fusion with cellular membrane plays key role in delivering encapsulated drug molecule into the cell. This process becomes very important for molecules having low permeability as they fail to reach the site of action located inside the cell. Ciprofloxacin (CIP), a broad-spectrum BCS class IV antibiotic, has poor permeability. In the present work, CIP-loaded liposomes were prepared using solvent evaporation method and optimized by 3(2) factorial design approach. The optimized batch of CIP-loaded liposomes was characterized for size, entrapment efficiency, zeta potential, FTIR, and microbial susceptibility study on Staphylococcus aureus (gram-positive bacteria) and Escherichia coli (gram-negative bacteria). Confocal microscopy was used to study the fusogenicity process of CIP-loaded liposomes with bacterial cells. Additionally, the kinetics of fusogenicity process was studied using SAXS for the first time. Surprisingly, the rate of fusion of CIP-loaded liposomes with cell wall of S. aureus was twice when compared to the cell wall of E. coli. It is believed that the current work can act as a roadmap in selection of proper excipients while developing formulations which would expedite the fusogenicity and may execute pharmacological activity of poorly penetrable drug molecules at lower dose.

}, keywords = {ciprofloxacin, confocal microscopy, fusion, liposomes, SAXS}, issn = {1530-9932}, doi = {10.1208/s12249-019-1381-4}, author = {Patil, Runali and Torris, Arun and Bhat, Suresh and Patil, Sharvil} } @article {46119, title = {Mechanistic insights into enzymatic catalysis by trehalase from the insect gut endosymbiont Enterobacter cloacae}, journal = {FEBS Journal}, volume = {286}, year = {2019}, month = {MAY}, pages = {1700-1716}, type = {Article}, abstract = {

Energy metabolism in the diamondback moth Plutella xylostella is facilitated by trehalase, an enzyme which assists in trehalose hydrolysis, from the predominant gut bacterium Enterobacter cloacae. We report the biochemical and structural characterization of recombinant trehalase from E. cloacae (Px_EclTre). Px_EclTre showed K-M of 1.47 (+/- 0.05) mm, k(cat) of 6254.72 min(-1) and V-max 0.2 (+/- 0.002) mm center dot min(-1) at 55 degrees C and acidic pH. Crystal structures of Px_EclTre were determined in the ligand-free form and bound to the inhibitor Validoxylamine A. The crystal structure of the ligand-free form, unavailable until now for any other bacterial trehalases, enabled us to delineate the conformational changes accompanying ligand binding in trehalases. Multiple salt bridges were identified that potentially facilitated closure of a hood over the substrate-binding site. A cluster of five tryptophans lined the -1 substrate-binding subsite, interacted with crucial active site residues and contributed to both trehalase activity and stability. The importance of these residues in enzyme activity was further validated by mutagenesis studies. Many of these identified residues form part of signature motifs and other conserved sequences in trehalases. The structure analysis thus led to the assignment of the functional role to these conserved residues. This information can be further explored for the design of effective inhibitors against trehalases.

}, keywords = {Enterobacter cloacae, Plutella xylostella, structural analysis, trehalase, validoxylamine A}, issn = {1742-464X}, doi = {10.1111/febs.14760}, author = {Adhav, Anmol and Harne, Shrikant and Bhide, Amey and Giri, Ashok and Gayathri, Pananghat and Joshi, Rakesh} } @article {46320, title = {Mechanistic insights into the pathways of phenol hydrogenation on Pd nanostructures}, journal = {ACS Sustainable Chemistry \& Engineering}, volume = {7}, year = {2019}, month = {OCT}, pages = {17126-17136}, type = {Article}, abstract = {

Product selectivity in aqueous phase phenol hydrogenation on well-defined supported Pd nanostructures (spheres, cubes, and octahedra) was studied using defined experiments and density functional theory (DFT) simulations. On Pd spheres and octahedra, the reaction initially showed high selectivity (in the first 3 h, at 363 K and 5 bar H-2 pressure) toward the partially hydrogenated product cyclohexanone. On prolonged operation (\>20 h of reaction time), a shift in the product selectivity (up to 100\%) toward the completely hydrogenated product cyclohexanol was observed on Pd spheres and octahedra. In contrast, the reaction on Pd cubes, which only had {100} facets, showed a high selectivity (similar to 90\%) toward the product cyclohexanone even after 40 h, at the same reaction conditions. Since the {111} facets are expected to be the majority sites on a spherical particle, we attribute the selectivity trend observed on spherical Pd particles to be primarily controlled by the selectivity trend on the Pd{111} facets. This observation was further confirmed on performing the hydrogenation reaction on a mixture of Pd cube and Pd octahedron particles in a ratio of 25:75 (representing the site ratio of a spherical particle). DFT simulations provided a mechanistic insight into the reactivity of the two different facets ({100} and {111}) toward phenol hydrogenation. The calculations revealed that the selectivity significantly depended on the activation barriers involved in cyclohexanone hydrogenation on the Pd{111} facets (77 and 57 kJ/mol) as compared to those on the Pd{100} facets (97 and 101 kJ/mol).

}, keywords = {Cyclohexanol, cyclohexanone, facet-dependent reactivity, phenol hydrogenation}, issn = {2168-0485}, doi = {10.1021/acssuschemeng.9b03392}, author = {Porwa, Govind and Gupta, Shelaka and Sreedhala, S. and Elizabeth, Joes and Ithan, Tuhin Suvra and Haider, M. Ali and Vinod, C. P.} } @article {46356, title = {Medium modulated oxygen reduction activity of Fe/Co active centre-engrafted electrocatalysts}, journal = {ChemElectroChem}, volume = {6}, year = {2019}, month = {JUN }, pages = {2956-2964}, type = {Article}, abstract = {

Iron and cobalt metal atoms are effective active centers for the synthesis of carbon-based noble-metal-free catalysts for the oxygen reduction reaction (ORR) owing to their cost-effective intrinsic activity and tunable properties. Annealing of the active center with the conducting carbon enhances the ORR activity significantly. Herein, we have engrafted Fe and Co active centers in the homemade conducting carbon and the ORR performance has been closely observed under acidic and basic pH conditions to understand the influence of the medium and participating moieties towards the performance. In the half-cell reaction, the onset potential and half-wave potential for ORR are governed by the surface intermediates and concomitantly driven by the adsorption energies of the intermediates over the active centers. The iron and cobalt active center-engrafted carbon catalyst behaves differently in acidic and basic electrolytes owing to the dissociation of the surface intermediates. The iron-based catalyst shows improved onset potential against the cobalt-based one. Similarly, the cobalt-based catalyst shows improved half-wave potential against the iron active-center-grafted catalyst. The combined synergistic effect of the two catalysts is realized in the composition represented as Fe/2Co-N-GVC, where improved onset and half-wave potentials are noted in basic medium. A significant variation in the activity of the catalyst is observed as the medium changes from acidic to basic and the effect is directly associated with the surface adsorption of the intermediates.

}, keywords = {active centers, half-wave potential, Mechanism, oxygen reduction reaction, transition state}, issn = {2196-0216}, doi = {10.1002/celc.201900260}, author = {Kashyap, Varchaswal and Anand, Aljo and Soni, Roby and Sreekumar, Kurungot} } @article {46443, title = {Metabolomic dynamics reveals oxidative stress in spongy tissue disorder during ripening of mangifera indica l. fruit}, journal = {Metabolites}, volume = {9}, year = {2019}, month = {NOV}, pages = {255}, type = {Article}, abstract = {

Spongy tissue disorder, a mesocarp specific malady, severely affects the flavor and pulp characters of Alphonso mango fruit reducing its consumer acceptability. Here, we investigated comparative metabolomic changes that occur during ripening in healthy and spongy tissue-affected fruits using high resolution mass spectrometric analysis. During the spongy tissue formation, 46 metabolites were identified to be differentially accumulated. These putative metabolites belong to various primary and secondary metabolic pathways potentially involved in maintaining the quality of the fruit. Analysis revealed metabolic variations in tricarboxylic acid cycle and gamma amino butyric acid shunt generating reactive oxygen species, which causes stressed conditions inside the mesocarp. Further, reduced levels of antioxidants and enzymes dissipating reactive oxygen species in mesocarp deteriorate the fruit physiology. This oxidative stress all along affects the level of amino acids, sugars and enzymes responsible for flavor generation in the fruit. Our results provide metabolic insights into spongy tissue development in ripening Alphonso mango fruit.

}, keywords = {gamma amino butyric acid shunt, mango metabolomics, Oxidative stress, spongy tissue disorder, tricarboxylic acid cycle}, doi = {10.3390/metabo9110255}, author = {Oak, Pranjali and Deshpande, Ashish and Giri, Ashok and Gupta, Vidya} } @article {46005, title = {Metagenomic insights to understand transient influence of Yamuna River on taxonomic and functional aspects of bacterial and archaeal communities of River Ganges}, journal = {Science of the Total Environment}, volume = {674}, year = {2019}, month = {JUL}, pages = {288-299}, type = {Article}, abstract = {

River confluences are interesting ecosystems to investigate for their microbial community structure and functional potentials. River Ganges is one of the most important and holy river of India with great mythological history and religious significance. The Yamuna River meets Ganges at the Prayagraj (formerly known as Allahabad), India to form a unique confluence. The influence of Yamuna River on taxonomic and functional aspects of microbiome at this confluence and its downstream, remains unexplored. To unveil this dearth, whole metagenome sequencing of the microbial (bacterial and archaeal) community from the sediment samples of December 2017 sampling expedition was executed using high throughput MinION technology. Results revealed differences in the relative abundance of bacterial and archaeal communities across the confluence. Grouped by the confluence, a higher abundance of Proteobacteria and lower abundance of Bacteroidetes and Firnacutes was observed for Yamuna River (G15Y) and at immediate downstream of confluence of Ganges (G15DS), as compared to the upstream, confluence, and farther downstream of confluence. A similar trend was observed for archaeal communities with a higher abundance of Euryarchaeoto in G15Y and G15DS, indicating Yamuna River{\textquoteright}s influence. Functional gene(s) analysis revealed the influence of Yamuna River on xenobiotic degradation, resistance to toxic compounds, and antibiotic resistance interceded by the autochthonous microbes at the confluence and succeeding downstream locations. Overall, similar taxonomic and functional profiles of microbial communities before confluence (upstream of Ganges) and farther downstream of confluence, suggested a transient influence of Yamuna River. Our study is significant since it may be foundational basis to understand impact of Yamuna River and also rare event of mass bathing on the microbiome of River Ganges. Further investigation would be required to understand, the underlying cause behind the restoration of microbial profiles post-confluence farther zone, to unravel the rejuvenation aspects of this unique ecosystem. (C) 2019 Elsevier B.A. All rights reserved.

}, keywords = {Confluence zone, Ganges, Metagenomics, Transient influence, Yamuna}, issn = {0048-9697}, doi = {10.1016/j.scitotenv.2019.04.166}, author = {Samson, Rachel and Shah, Manan and Yadav, Rakeshkumar and Sarode, Priyanka and Rajput, Vinay and Dastager, Syed G. and Dharne, Mahesh S. and Khairnar, Krishna} } @article {46157, title = {Metal-free, radical 1,6-conjugated addition of cyclic ethers with para-quinone methides (p-QMs)}, journal = {Organic \& Biomolecular Chemistry}, volume = {17}, year = {2019}, month = {MAR}, pages = {3239-3248}, type = {Article}, abstract = {

An efficient method for metal-free C-C bond formation between p-quinone methides (p-QMs) and cyclic ethers via a radical pathway to afford substituted diarylmethanes and triarylmethanes or to effect the -alkylation of the cyclic ethers has been developed. Also, the synthesis of 3,3-disubstituted oxindoles with stereogenic quaternary carbon centers was successfully achieved under mild reaction conditions.

}, issn = {1477-0520}, doi = {10.1039/c9ob00127a}, author = {More, Satish G. and Suryavanshi, Gurunath} } @article {46194, title = {Metal-free regioselective cross dehydrogenative coupling of cyclic ethers and aryl carbonyls}, journal = {Journal of Organic Chemistry}, volume = {84}, year = {2019}, month = {FEB }, pages = {2039-2047}, type = {Article}, abstract = {

A highly regioselective, efficient, and metal-free oxidative cross dehydrogenative coupling (CDC) of aryl carbonyls with cyclic ethers has been developed. This method offers easy access to substituted alpha-arylated cyclic ethers with a high functional group tolerance in good to excellent yields. The regioselectivity of this CDC reaction was confirmed by density functional theory (DFT)-based calculations.

}, issn = {0022-3263}, doi = {10.1021/acs.joc.8b03048}, author = {Mane, Kishor D. and Mukherjee, Anagh and Vanka, Kumar and Suryavanshi, Gurunath} } @article {46224, title = {Methane hydrate dissociation in the presence of novel benign additives}, journal = {Energy Procedia}, volume = {158}, year = {2019}, pages = {5856 - 5865}, abstract = {

The apparent drawbacks of the classical approaches towards dissociation of natural gas hydrates have resulted in a paradigm shift into the development of new hybrid hydrate dissociation practices combining the various basic hydrate dissociation techniques. Another approach that can be followed to maximize the efficiency of gas production from natural gas hydrate reserves is the identification of benign additives which when used even in sparingly small concentrations may enhance the kinetics of hydrate dissociation. In the present work, a class of such additives, never reported before, have been unveiled and christened as Low Dosage Hydrate Dissociation Promoters (LHDPs). The additives were first short listed from a wide potential pool using a lab scale ( 250 ml) stirred tank reactor setup and then further studied using a bench scale ( 2.35 l) reactor setup where they were injected in the form of a water-additive stream to dissociate hydrates. The dissociation approach followed in the case of the bench scale reactor experiments was a combination of the thermal stimulation and depressurization processes along with the element of injection of additives. For both sets of experiments (lab and bench scale), the newly identified LHDPs were found to enhance the kinetics of methane hydrate dissociation as compared to pure water. It was observed that concentration of additive and its flow rate also affect the kinetics of methane hydrate dissociation. An energy and efficiency analysis for the hydrate dissociation method in the case of bench scale rector revealed that additive presence enhanced the energy ratio and thermal efficiency four fold as compared to pure water.

}, keywords = {Depressurization, Dissociation, Energy Ratio, kinetics, LHDP, methane hydrate, Thermal Efficiency, thermal stimulation}, issn = {1876-6102}, doi = {https://doi.org/10.1016/j.egypro.2019.01.540}, url = {http://www.sciencedirect.com/science/article/pii/S1876610219305648}, author = {Gaurav Bhattacharjee and Vivek Barmecha and Nilesh Choudhary and Nawal K. Pande and Parivesh Chugh and Rajnish Kumar} } @article {46444, title = {Methane recovery from marine gas hydrates: a bench scale study in presence of low dosage benign additives}, journal = {Applied Energy}, volume = {253}, year = {2019}, month = {NOV }, pages = {113566}, type = {Article; Proceedings Paper}, abstract = {

De-pressurization is one approach which has been found to be economically feasible for methane recovery from marine hydrates. Hydrate dissociation being an endothermic process suggests that de-pressurization alone would not be sufficient and some additional stimulation would be required for sustained production from one such reservoir. Thermal stimulation may overcome the challenge posed by the endothermic dissociation process; however, economically it may not be ideal. A possible way out is to use thermal stimulation, but at relatively low temperatures as compared to conventional practice. This would be economical and can be accomplished in the presence of small doses of additives mixed in with the water stream used for thermal stimulation. In the present study, a number of benign additives were identified which when used in low concentrations enhance the kinetics of methane hydrate dissociation compared to pure water. Additives were first shortlisted from a wide potential pool using quantum mechanical calculations. These additives were later tested for their efficacy in stirred tank reactor to quickly identify the best additives for the job and few selected additives were then studied in a larger bench scale setup (fixed bed configuration) where they were injected in the form of an additive-water stream to dissociate already formed hydrates. Factors such as toxicity of the additive, fluidity of additive-water stream, foam formation on mixing of additive with water, etc. were also taken into account. An energy and efficiency analysis revealed that reported additives enhance the energy ratio and thermal efficiency of the process as compared to pure water stimulation.

}, keywords = {Bench scale, kinetics, Marine hydrate, methane hydrate, Methane recovery, Natural gas hydrate, Process}, issn = {0306-2619}, doi = {10.1016/j.apenergy.2019.113566}, author = {Bhattacharjee, Gaurav and Choudhary, Nilesh and Barmecha, Vivek and Kushwaha, Omkar S. and Pande, Nawal K. and Chugh, Parivesh and Roy, Sudip and Kumar, Rajnish} } @article {46327, title = {Methodology of evaluating sustainability index of a biomass processing enterprise: a case study of native cow dung-urine biorefinery}, journal = {Environmental Science and Pollution Research}, year = {2019}, month = {OCT}, type = {Article; Early Access}, abstract = {

Agriculture and its allied sector contribute significantly to the gross domestic product of every country. Several small-scale enterprises engaged in waste biomass processing have been setup recently. Such industrial setups not only help in solving the waste management issues but also play an important role in offering employment at the grass root level generating a significant social impact along with economic advantage to the local entrepreneur. Hence, assessment of such biomass processing enterprise (BPE) based on economic, environment, and social parameters has become necessary. In this paper, a general framework for sustainability assessment is discussed using a case study of cow dung-urine biorefinery as a representative BPE. Real-time data of BPE has been collected for evaluation and a sustainability index (SI) is evaluated using multicriteria decision method. The SI is calculated as per the weightage assigned and value function of the indicator and criteria. The SI for the BPE was observed to be 0.69 for the chosen set of criteria and indicator and weightages. A sensitivity analysis has been performed to check the dependence of the results on the weightages assigned to various criteria and indicators. It was also observed that the results were more sensitive to the indicators having a low value function.

}, keywords = {Indicator analysis, MIVES, Multicriteria decision analysis, Performance evaluation, Sustainability assessment framework}, issn = {0944-1344}, doi = {10.1007/s11356-019-06309-1}, author = {Joglekar, Saurabh N. and Darwai, Vivek and Mandavgane, Sachin A. and Kulkarni, Bhaskar D.} } @article {46120, title = {Microbacterium enclense sp. nov., isolated from sediment sample (vol 65, pg 2064, 2015)}, journal = {International Journal of Systematic and Evolutionary Microbiology}, volume = {69}, year = {2019}, month = {MAY}, pages = {1528}, type = {Correction}, issn = {1466-5026}, doi = {10.1099/ijsem.0.003331}, author = {Mawlankar, Rahul R. and Mual, Poonam and Sonalkar, Vidya V. and Thorat, Meghana N. and Verma, Ashish and Srinivasan, Krishnamurthi and Dastager, Syed G.} } @article {46272, title = {Microglial priming of antigen presentation and adaptive stimulation in Alzheimer{\textquoteright}s disease}, journal = {Cellular and Molecular Life Sciences}, volume = {76}, year = {2019}, month = {OCT}, pages = {3681-3694}, type = {Review}, abstract = {

The prominent pathological consequences of Alzheimer{\textquoteright}s disease (AD) are the misfolding and mis-sorting of two cellular proteins, amyloid-beta and microtubule-associated protein Tau. The accumulation of toxic phosphorylated Tau inside the neurons induces the increased processing of amyloid-beta-associated signaling cascade and vice versa. Neuroinflammation-driven synaptic depletion and cognitive decline are substantiated by the cross talk of activated microglia and astroglia, leading to neuron degeneration. Microglia are the brain-resident immune effectors that prove their diverse functions in maintaining CNS homeostasis via collaboration with astrocytes and T lymphocytes. Age-related senescence and chronic inflammation activate microglia with increased pro-inflammatory markers, oxidative damage and phagocytosis. But the improper processing of misfolded protein via lysosomal pathway destines the spreading of {\textquoteright}seed{\textquoteright} constituents to the nearby healthy neurons. Primed microglia process and present self-antigen such as amyloid-beta and modified Tau to the infiltrated T lymphocytes through MHC I/II molecules. After an effective conversation with CD4(+) T cells, microglial phenotype can be altered from pro-active M1 to neuro-protective M2 type, which corresponds to the tissue remodeling and homeostasis. In this review, we are focusing on the change in functionality of microglia from innate to adaptive immune response in the context of neuroprotection, which may help in the search of novel immune therapy in AD.

}, doi = {10.1007/s00018-019-03132-2}, author = {Das, Rashmi and Chinnathambi, Subashchandrabose} } @article {46296, title = {Micro-Raman investigations on zirconium oxide film during swift heavy ion irradiation to study crystalline-to-crystalline phase transformation kinetics by cascade overlap model}, journal = {Journal of Applied Physics}, volume = {126}, year = {2019}, month = {JUL}, pages = {025901}, type = {Article}, abstract = {

In situ micro-Raman studies are reported to monitor the evolution of the tetragonal phase in a monoclinic zirconium oxide thin film under swift heavy ion irradiation with increasing ion fluences. Structural changes in the irradiated film are observed as compared to the virgin sample, evident from an evolution of the tetragonal phase beyond critical ion fluence. The interpretation of experimental data allows for an in-depth understanding of irradiation induced stiffening of phonon and crystalline-to-crystalline phase transformation in ZrO2 thin films. Irradiation induced peak broadening and uniform shifting of fundamental Raman modes are observed mainly in the anion (i. e., oxygen atom) dominant frequency region and give a direct indication of the accumulation of structural disorder in the oxygen sublattice of the ZrO2 film. A qualitative approach is followed to understand the kinetics of such a crystalline-to-crystalline phase transformation. Experimental results reveal that the cascade overlap model with the requirement of about six multiple ion impacts provides an excellent fit to data, and the same is further confirmed by x-ray diffraction data. Thus, this study suggests that such in situ studies envisage a better and more authentic insight into the kinetics of phase transformations under similar nonequilibrium conditions.

}, issn = {0021-8979}, doi = {10.1063/1.5090309}, author = {Singh, Fouran and Rawat, Mukesh and Gautam, Subodh K. and Ojha, Sunil} } @article {45610, title = {Microwave-assisted synthesis and antituberculosis screening of Some 4-((3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-l)methyl)benzenamine hybrids}, journal = {Journal of Heterocyclic Chemistry}, volume = {56}, year = {2019}, month = {FEB}, pages = {434-442}, type = {Article}, abstract = {

In the present investigation, a series of 4-((3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)methyl)benzenamine analogs 6a{\textendash}o were synthesized and characterized by IR, NMR (1H and 13C), and mass spectra. All newly synthesized compounds 6a{\textendash}o were prepared under conventional and microwave irradiation methods. These compounds obtained in higher yields and in shorter reaction times in the microwave irradiation method when compared with the conventional method. Synthesized compounds 6a{\textendash}o were inspected for their in vitro antitubercular activity against Mycobacterium tuberculosis H37Ra using an established XTT reduction menadione assay. Among the screened compounds, 6i (IC50: 1.82 μg/mL), 6j (IC50: 1.02 μg/mL), and 6k (IC50: 1.59 μg/mL) showed excellent activity. Furthermore, compound 6i showed MIC90 value of 16.02 μg/mL. In summary, the results indicate the identification of some novel, selective, and specific inhibitors against M. tuberculosis that can be explored further for the potential antitubercular drug.

}, issn = {0022-152X}, doi = {10.1002/jhet.3416}, author = {Patil, Y. and Shingare, R. and Choudhari, A. and Sarkar, D. and Madje, B.} } @article {46313, title = {Mitochondrial cytochrome oxidase C subunit III (cox3) gene as a sensitive and specific target for molecular detection of Babesia gibsoni infection in dogs}, journal = {Experimental Parasitology}, volume = {206}, year = {2019}, month = {NOV}, pages = {107771}, type = {Article}, abstract = {

A PCR targeting mitochondrial cytochrome oxidase subunit III (cox3) for molecular detection of Babesia gibsoni infection in dogs has been developed in this study. Fifty blood samples from suspected clinical cases from dogs, brought to the veterinary college clinics, were examined for presence of B. gibsoni using conventional diagnosis by microscopic examination of Giemsa stained thin blood smears. In addition, species specific PCRs targeting ITS-1 region (BgITS-1 PCR) and nested PCR targeting 18S ribosomal RNA gene (Bg18SnPCR) were carried out. A 634 bp PCR fragment of B. gibsoni cox3 gene was amplified in positive samples from three geographical locations of Satara, Wai and Pune in Maharashtra state of India. From analysis of the sequence of the B. gibsoni cox3 gene, we found that the Indian isolate had 96-98\% similarity to the isolate from Japan and China. Post sequencing, de-novo diagnostic primer pair for species specific amplification of 164 bp fragment of B. gibsoni cox3 was designed and the PCR was standardized. The diagnostic results of de-novo Bgcox3 PCR were compared with BgITS-1 PCR and Bg18S nPCR. Thin blood smears detected 22\% (11/50) samples positive for small form of Babesia species. The BgITS-1 PCR detected 25\% samples (15/50) as positive and Bg18S nPCR detected 80\% (40/50) B. gibsoni positive samples. The de-novo Bgcox3 PCR detected 66\% (33/50) samples positive for B. gibsoni (at 95\% CI). The analytical sensitivity of cox3 PCR was evaluated as 0.000003\% parasitaemia or 09 parasites in 100 mu l of blood. The de-novo diagnostic cox3 PCR did not cross react with control positive DNA from other haemoprotozoa and rickettsia like B. vogeli, Hepatozoon canis, Trypanosoma evansi, Ehrlichia cants and Anaplasma platys. Statistically, cox3 PCR had better diagnostic efficiency than ITS-1 PCR in terms of sensitivity (p = 0.0006). No statistically significant difference between results of cox3 PCR and 18S nPCR was observed (p = 0.1760). Kappa values estimated for each test pair showed fair to moderate agreement between the observations. Specificity of Bgcox3 PCR was 100\% when compared with microscopy or BgITS-1 PCR. Sensitivity of Bgcox3 PCR was 100\% when compared with that of Bg18S nPCR.

}, keywords = {Babesia gibsoni, cox3, Diagnosis, Dog, mitochondria, molecular}, issn = {0014-4894}, doi = {10.1016/j.exppara.2019.107771}, author = {Betgiri, Aishwarya A. and Jadhav, Sameer N. and Pawde, Mrunalini and Shukla, Anurag and Mote, Chandrashekhar and Pawar, Prashant D. and Shanmugam, Dhanasekaran and Kundu, Krishnendu} } @article {46278, title = {MnO2@Fe3O4 Magnetic Nanoparticles as Efficient and Recyclable Heterogeneous Catalyst for Benzylic sp(3) C-H Oxidation}, journal = {Chemistry-An Asian Journal}, year = {2019}, month = {SEP}, type = {Article}, abstract = {

Herein, we report a highly chemoselective and efficient heterogeneous MnO2@Fe3O4 MNP catalyst for the oxidation of benzylic sp(3) C-H group of ethers using TBHP as a green oxidant to afford ester derivatives in high yield under batch/continuous flow module. This catalyst was also effective for the benzylic sp(3) C-H group of methylene derivatives to furnish the ketone in high yield which can be easily integrated into continuous flow condition for scale up. The catalyst is fully characterized by spectroscopic techniques and it was found that 0.424 \% MnO2@Fe3O4 catalyzes the reaction; the magnetic nanoparticles of this catalyst could be easily recovered from the reaction mixture. The recovered catalyst was recycled for twelve cycles without any loss of the catalytic activity. The advantages of MnO2@Fe3O4 MNP are its catalytic activity, easy preparation, recovery, and recyclability, gram scale synthesis with a TOF of up to 14.93 h(-1) and low metal leaching during the reaction.

}, doi = {10.1002/asia.201900810}, author = {Pandey, Akanksha M. and Agalave, Sandip G. and Vinod, Chathakudath P. and Gnanaprakasam, Boopathy} } @article {46241, title = {Molecular and dissociative adsorption of oxygen on au-pd bimetallic clusters: role of composition and spin state of the cluster}, journal = {Acs Omega}, volume = {4}, year = {2019}, month = {JULY}, pages = {12687-12695}, type = {Article}, abstract = {

Utilization of molecular oxygen as an oxidizing agent in industrially important reactions is the ultimate goal to design environmentally benign processes under ambient conditions. However, the high thermal stability and a large O-O dissociation barrier in O-2 molecule pose a great challenge toward its successful application in the oxidative chemistry. To achieve this goal, different catalysts based on monometallic and bimetallic clusters have been developed over the years to promote binding and dissociation of molecular oxygen. The successful design of efficient metal cluster catalysis needs an in-depth knowledge of synergistic effects between different metal atoms and intrinsic catalytic mechanisms for O-2 adsorption and dissociation. Here, we present a systematic theoretical investigation of reaction pathways for O-2 adsorption and dissociation on Au-8, Pd-8, and Au8-nPdn (n = 1-7) nanoclusters in different spin states. The density functional calculations point out that the O-2 dissociation barriers can be significantly reduced with the help of certain bimetallic clusters along specific spin channels. Our results particularly indicate that Au5Pd3 and Au1Pd7 show very large O-2 binding energies of 1.76 and 1.69 eV, respectively. The enhanced O-2 binding subsequently leads to low activation barriers of 0.98 and 1.19 eV along the doublet and quartet spin channels, respectively, without the involvement of any spin flip-over for O-2 dissociation. Furthermore, the computed O-2 dissociation barriers are significantly low as compared to the already reported barriers (1.95-3.65 eV) on monometallic and bimetallic Au-Ag clusters. The results provide key mechanistic insights into the interaction and dissociation of molecular oxygen with Au-Pd clusters, which can prove informative for the design of efficient catalysts for oxidative chemistry involving molecular oxygen as a reactant.

}, doi = {10.1021/acsomega.9b01581}, author = {Dar, Manzoor Ahmad and Krishnamurty, Sailaja} } @article {46329, title = {Molecular basis of drug resistance in smoothened receptor: an in silico study of protein resistivity and specificity}, journal = {Proteins-Structure Function and Bioinformatics}, year = {2019}, month = {OCT}, type = {Article; Early Access}, abstract = {

Smoothened (SMO) antagonist Vismodegib effectively inhibits the Hedgehog pathway in proliferating cancer cells. In early stage of treatment, Vismodegib exhibited promising outcomes to regress the tumors cells, but ultimately relapsed due to the drug resistive mutations in SMO mostly occurring before (primary mutations G497W) or after (acquired mutations D473H/Y) anti-SMO therapy. This study investigates the unprecedented insights of structural and functional mechanism hindering the binding of Vismodegib with sensitive and resistant mutant variants of SMO (SMOMut). Along with the basic dynamic understanding of Vismodegib-SMO complexes, network propagation theory based on heat diffusion principles is first time applied here to identify the modules of residues influenced by the individual mutations. The allosteric modulation by GLY497 residue in Vismodegib bound SMO wild-type (SMOWT) conformation depicts the interconnections of intermediate residues of SMO with the atom of Vismodegib and identify two important motifs (E-X-P-L) and (Q-A-N-V-T-I-G) mediating this allosteric regulation. In this study a novel computational framework based on the heat diffusion principle is also developed, which identify significant residues of allosteric site causing drug resistivity in SMOMut. This framework could also be useful for assessing the potential allosteric sites of different other proteins. Moreover, previously reported novel inhibitor {\textquoteleft}{\textquoteleft}ZINC12368305,{\textquoteright}{\textquoteright} which is proven to make an energetically favorable complex with SMOWT is chosen as a control sample to assess the impact of receptor mutation on its binding and subsequently identify the important factors that govern binding disparity between Vismodegib and ZINC12368305 bound SMOWT/Mut conformations.

}, keywords = {allosteric sites, molecular dynamics simulation, Mutation, smoothened receptor, Vismodegib}, issn = {0887-3585}, doi = {10.1002/prot.25830}, author = {Sinha, Noopur and Chowdhury, Saikat and Sarkar, Ram Rup} } @article {46330, title = {Molecular cobalt(II) complexes for tau polymerization in Alzheimer{\textquoteright}s disease}, journal = {ACS Omega }, volume = {4}, year = {2019}, month = {OCT}, pages = {16702-16714}, type = {Article}, abstract = {

Tau is an axonal protein known to form abnormal aggregates and is the biomarker of Alzheimer{\textquoteright}s disease. Metal-based therapeutics for inhibition of Tau aggregation is limited and rarely reported in contemporary science. Here, we report the first example of rationally designed molecular cobalt(II)-complexes for effective inhibition of Tau and disaggregation of preformed Tau fibrils. The mechanistic studies reveal that prevention of Tau aggregation by cobalt-based metal complexes (CBMCs) is concentration-dependent and Tau seldom exhibits conformational changes. Interestingly, CBMCs play dual role in causing disassembly of preformed aggregates as well as inhibition of complete Tau aggregation. Furthermore, CBMCs were nontoxic and maintained the tubulin network intact. CBMCs also prevented okadaic acid-induced toxicity in SH-SY5Y cells thus, preventing hyperphosphorylation of Tau. We believe that this unprecedented finding by the newly developed molecular complexes has a potential toward metal-based therapeutics for Alzheimer{\textquoteright}s disease.

}, issn = {2470-1343}, doi = {10.1021/acsomega.9b00692}, author = {Gorantla, Nalini Vijay and Landge, Vinod G. and Nagaraju, Pramod Gudigenahally and Priyadarshini, Poornima C. G. and Balaraman, Ekambaram and Chinnathambi, Subashchandrabose} } @article {47168, title = {Molecular dynamics study on growth of carbon dioxide and methane hydrate from a seed crystal}, journal = {Chinese Journal of Chemical Engineering}, volume = {27}, year = {2019}, month = {SEP}, pages = {2074-2080}, type = {Article}, abstract = {

In the current work, molecular dynamics simulation is employed to understand the intrinsic growth of carbon dioxide and methane hydrate starting from a seed crystal of methane and carbon dioxide respectively. This comparison was carried out because it has relevance to the recovery of methane gas from natural gas hydrate reservoirs by simultaneously sequestering a greenhouse gas like CO2. The seed crystal of carbon dioxide and methane hydrate was allowed to grow from a super-saturated mixture of carbon dioxide or methane molecules in water respectively. Two different concentrations (1:6 and 1:8.5) of CO2/CH4 molecules per water molecule were chosen based on gas-water composition in hydrate phase. The molecular level growth as a function of time was investigated by all atomistic molecular dynamics simulation under suitable temperature and pressure range which was well above the hydrate stability zone to ensure significantly faster growth kinetics. The concentration of CO2 molecules in water played a significant role in growth kinetics, and it was observed that maximizing the CO2 concentration in the aqueous phase may not result in faster growth of CO2 hydrate. On the contrary, methane hydrate growth was independent of methane molecule concentration in the aqueous phase. We have validated our results by performing experimental work on carbon dioxide hydrate where it was seen that under conditions appropriate for liquid CO2, the growth for carbon dioxide hydrate was very slow in the beginning. (C) 2019 The Chemical Industry and Engineering Society of China, and Chemical Industry Press Co., Ltd. All rights reserved.

}, keywords = {Cage dynamics, CH4 recovery, CO2 sequestration, F-4 order parameter, kinetics, Natural gas hydrate, Thermodynamics}, issn = {1004-9541}, doi = {10.1016/j.cjche.2019.02.006}, author = {Nakate, Prajakta and Ghosh, Bappa and Das, Subhadip and Roy, Sudip and Kumar, Rajnish} } @article {47160, title = {Molecular studies of NAD- and NADP-glutamate dehydrogenases decipher the conundrum of yeast-hypha dimorphism in zygomycete Benjaminiella poitrasii}, journal = {Fems Yeast Research}, volume = {19}, year = {2019}, month = {DEC}, pages = {foz074}, type = {Article}, abstract = {

Benjaminiella poitrasii, a zygomycete, shows glucose- and temperature-dependent yeast (Y)-hypha (H) dimorphic transition. Earlier, we reported the biochemical correlation of relative proportion of NAD- and NADP-glutamate dehydrogenases (GDHs) with Y-H transition. Further, we observed the presence of one NAD-GDH and two form-specific NADP-GDH isoenzymes in B. poitrasii. However, molecular studies are necessary to elucidate the explicit role of GDHs in regulating Y-H reversible transition. Here, we report the isolation and characterization of one NAD (BpNADGDH, 2.643 kb) and two separate genes, BpNADPGDH I (Y-form specific, 1.365 kb) and BpNADPGDH II (H-form specific, 1.368 kb) coding for NADP-GDH isoenzymes in B. poitrasii. The transcriptional profiling during Y-H transition showed higher BpNADPGDH I expression in Y cells while expression of BpNADPGDH II was higher in H cells. Moreover, the yeast-form monomorphic mutant (Y-5) did not show BpNADPGDH II expression under normal dimorphism triggering conditions. Transformation with H-form specific BpNADPGDH II induced the germ tube formation in Y-5, which confirmed the cause-effect relationship between BpNADPGDH genes and morphological outcome in B. poitrasii. Interestingly, expression of H-form specific BpNADPGDH II also induced germ tube formation in human pathogenic, non-dimorphic yeast Candida glabrata, which further corroborated our findings.

}, keywords = {Benjaminiella poitrasii, Candida glabrata, differential gene expression, dimorphism, monomorphic mutant, NAD/NADP-glutamate dehydrogenase, yeast-hypha transition}, issn = {1567-1356}, doi = {10.1093/femsyr/foz074}, author = {Pathan, Ejaj K. and Ghormade, Vandana and Panwar, Sneh Lata and Prasad, Rajendra and Deshpande, Mukund V.} } @article {46250, title = { Molybdenum carbide catalyst for the reduction of CO2 to CO: surface science aspects by NAPPES and catalysis studies }, journal = {Dalton Transactions}, volume = {48}, year = {2019}, month = {AUG}, pages = {12199-12209}, type = {Article}, abstract = {

Carbon dioxide is a greenhouse gas, and needs to be converted into one of the useful feedstocks, such as carbon monoxide and methanol. We demonstrate the reduction of CO2 with H-2 as a reducing agent, via a reverse water gas shift (RWGS) reaction, by using a potential and low cost Mo2C catalyst. Mo2C was evaluated for CO2 hydrogenation at ambient pressure as a function of temperature, and CO2 : H-2 ratio at a gas hourly space velocity (GHSV) of 20 000 h(-1). It is demonstrated that the Mo2C catalyst with 1 : 3 ratio of CO2 : H-2 is highly active (58\% CO2 conversion) and selective (62\%) towards CO at 723 K at ambient pressure. Both properties (basicity and redox properties) and high catalytic activity observed with Mo2C around 700 K correlate well and indicate a strong synergy among them towards CO2 activation. X-ray diffraction and Raman analysis show that the Mo2C catalyst remains in the beta-Mo2C form before and after the reaction. The mechanistic aspects of the RWGS reaction were determined by near-ambient pressure X-ray photoelectron spectroscopy (NAPXPS) with in situ generated Mo2C from carburization of Mo-metal foil. NAPXPS measurements were carried out at near ambient pressure (0.1 mbar) and various temperatures. Throughout the reaction, no significant changes in the Mo2+ oxidation state (of Mo2C) were observed indicating that the catalyst is highly stable; C and O 1s spectral results indicate the oxycarbide species as an active intermediate for RWGS. A good correlation is observed between catalytic activity from atmospheric pressure reactors and the electronic structure details derived from NAPXPS results, which establishes the structure-activity correlation.

}, doi = {10.1039/c9dt01774g}, author = {Reddy, Kasala Prabhakar and Dama, Srikanth and Mhamane, Nitin B. and Ghosalya, Manoj K. and Raja, Thirumalaiswamy and Satyanarayana, Chilukuri V. and Gopinath, Chinnakonda S.} } @article {47473, title = {Morphological and molecular characterization of Penicillium rubens sp.nov isolated from poultry feed}, journal = {Indian Phytopathology}, volume = {72}, year = {2019}, month = {SEP}, pages = {461{\textendash}478}, type = {Article}, abstract = {Fungi are the second largest group of eukaryotic organisms, estimates ranging from 2.2 to 3.8 million and 120,000 currently accepted species. Unfortunately, identification of Penicillium species is an overwhelming task even for taxonomic experts. In the current study, we isolated identified and morphologically characterized Penicillium rubens strain NCIM-1397. Molecular characterization of P. rubens by multilocus sequence analysis (MLSA) of internal transcribed spacer (ITS) region, β-tubulin (BenA), calmodulin (CaM), NL (D1/D2 region) and LR (large subunit region) gene. Conversely, BenA gene differentiated P. rubens from P. chrysogenum. Moreover, Vitek MS, Matrix-assisted laser desorption ionization{\textendash}time of flight mass spectrometer (MALDI-TOF{\textendash}MS) failed to discriminate to strain level. Metabolic profiling of P. rubens enable to produce roquefortine C, chrysogine, meleagrine, sorbicillin and non-producers for industrially important metabolite, penicillin determined by LC{\textendash}MS. Even, In addition, even molecular detection of penicillin biosynthetic pathway genes, PcbC, PenDE and Phl were negative by PCR. Nevertheless, P. rubens showed 90{\textendash}100\% toxicity/pathogenicity on seed germination of sorghum (Sorghum bicolor) and no further development of coleoptiles, radicle and leaf length observed. Also, it showed non-toxic to animal cell determined on Human foreskin fibroblast (HFF) cell line by In-Vitro.}, doi = {10.1007/s42360-019-00165-2}, author = {Sawant, Amol M. and Vankudoth, Ramu and Navale, Vishwambar and Kumavat, Rajkamal and Kumari, Prabla and Santhakumari, B. and Vamkudoth, Koteswara Rao} } @article {47152, title = {Morphology of ammonium perchlorate in the presence of ethylene glycol as an additive: a first principle study}, journal = {Crystengcomm}, volume = {21}, year = {2019}, month = {DEC}, pages = {7519-7527}, type = {Article}, abstract = {

Ammonium perchlorate (AP) is an extensively used crystalline oxidizer in high energy materials and their compositions. A desired morphology of AP is crucial for the high burn rates of solid propellants. We have examined the habit modification of AP crystals in the absence and presence of ethylene glycol as an impurity by means of important parameters such as interaction and surface energies to predict the resultant morphology. On the basis of first principles density functional theory (DFT) calculations of the binding and surface energies before and after the adsorption of the surface-capping agent (ethylene glycol) on the AP surfaces, we have shown that the relative stability of all the important surfaces (100), (101), (011), (001) and (210) rationalize the habit modification of AP crystals. In accordance with the surface energy calculations, the stability order of the five crystallographic surfaces of AP was found to be (001) \> (210) \> (101) \> (100) \> (011) in the absence of additive molecules, i.e., in the clean surfaces. This result is in concurrence with the fact that AP crystals richly contain (001) planes when grown in the absence of an additive. The computational methodology applied for the determination of surface energies was found to be reliable as it has well reproduced the stability trend of AP surfaces. However, the trend, (210) \> (001) \> (101) \> (011) \> (100), was observed when these surfaces were capped with a known additive molecule, i.e., ethylene glycol. The crystal habit of AP in the presence of ethylene glycol is such that the intensity of the lattice plane (2 1 0) of the modified AP was remarkably high leading to the shape of hexahedral, which is in excellent agreement with the experimental results. A linear fit correlation was also observed between surface energies and interaction energy values for the additive adsorbed AP surfaces.

}, issn = {1466-8033}, doi = {10.1039/c9ce01262a}, author = {Khan, Md Abdul Shafeeuulla and Vijayalakshmi, R. and Singh, Avtar and Nandi, Amiya Kumar and Talawar, M. B.} } @article {46135, title = {Morphology-dependent, green, and selective catalytic styrene oxidation on Co3O4}, journal = {Dalton Transactions}, volume = {48}, year = {2019}, month = {APR }, pages = {4574-4581}, type = {Article}, abstract = {

Despite the great successes in the controlled fabrication of nanomaterials with specific composition and morphology, it is still challenging to have the desired control on the defect sites of catalyst materials. For unfolding the mystery of this aspect, catalytic styrene epoxidation was attempted on spinel Co3O4 with two different morphologies, namely, SNR (nanorods prepared by the solvothermal method with the (110) facet), HNR (nanorods prepared by the hydrothermal methodwith the (111) facet) and NC (nanocubes with the (110) facet) were synthesized and subjected to olefin oxidation with O-2. Even without any catalyst pretreatment, all three Co3O4 catalyst systems were found to be active for selective epoxidation of styrene with O-2 at ambient pressure in the liquid phase. The correlation between catalytic activity and selectivity trend suggests that the reaction is highly structure-sensitive and facile on the (110) facet. Temperature-dependent near ambient pressure X-ray photoelectron spectroscopy (NAPXPS) was carried out at 0.1 mbar O-2 pressure to understand the mechanistic aspects. The distinct catalytic activity of NC (110) and SNR (110) can be attributed to the population of defect sites on the catalyst surface. NC morphology with comparatively fewer defect sites shows high activity and selectivity, suggesting that styrene oxidation on Co3O4 is structure-sensitive; however, unlike metal surfaces, fewer defects are more favourable for catalytic styrene epoxidation due to facile adsorption and activation of the substrate and O-2 on Co3+ sites. The present investigations suggest that surface defects need not necessarily increase catalytic activity.

}, issn = {1477-9226}, doi = {10.1039/c8dt05154b}, author = {Jain, Ruchi and Gopinath, Chinnakonda S.} } @article {46052, title = {[MoS4](2-)-Intercalated NiCo-layered double hydroxide nanospikes: an efficiently synergized material for urine to direct H-2 generation}, journal = {ACS Applied Materials \& Interfaces}, volume = {11}, year = {2019}, month = {JUL }, pages = {25917-25927}, type = {Article}, abstract = {

Substituting the energy-uphill water oxidation half-cell with readily oxidizable urea-rich urine, a ground-breaking bridge is constructed, combining the energy-efficient hydrogen generation and environmental 6 protection. Hence, designing a robust multifunctional electrocatalyst is desirable for widespread implementation of this waste to fuel technology. In this context, here, we report a simple tuning of the electrocatalytically favorable characteristics of NiCo-layered double hydroxide by introducing [MoS4]2- in its interlayer space. The [MoS4]{\textquoteright} insertion as well as its effect on the electronic structure tuning is thoroughly studied via X-ray photoelectron spectroscopy in combination with electrochemical analysis. This insertion induces overall electronic structure tuning of the hydroxide layer in such a way that the designed catalyst exhibited favorable kinetics toward all the required reactions of hydrogen generation. This is why our homemade catalyst, when utilized both as a cathode and anode to fabricate a urea electrolyzer, required a mere X1.37 V cell potential to generate sufficient H2 by reaching the benchmark 10 mA cm-2 in 1 M KOH/0.33 M urea along with long-lasting catalytic efficiency. Other indispensable reason of selecting [MoS4]2- is its high-valent nature making the catalyst highly selective and insensitive to common catalyst-poisoning toxins of urine. This is experimentally supported by performing the real urine electrolysis, where the nanospike-covered Ni foam-based catalyst showed a performance similar to that of synthetic urea, offering its industrial value. Other intuition of selecting [MoS4]2- was to provide a ligand-based mechanism for hydrogen evolution half-cell [hydrogen evolution reaction (HER)] to preclude the HER-competing oxygen reduction. Another crucial point of our work is its potential to avoid the mixing of two explosive product gases, that is, H2 and O-2.

}, keywords = {hydrogen evolution reaction, Layered double hydroxide, nickel oxyhydroxide, sewage denitrification, urea oxidation reaction, urine/urea electrolysis}, issn = {1944-8244}, doi = {10.1021/acsami.9b06545}, author = {Nadeema, Ayasha and Kashyap, Varchaswal and Gururaj, Rakshitha and Kurungot, Sreekumar} } @article {45621, title = {Multimodal chromatography for purification of biotherapeutics - a review.}, journal = {Current Protein and Peptide Science}, volume = {20}, year = {2019}, month = {JAN}, pages = {4-13}, type = {Article}, abstract = {Process chromatography forms the core of purification of biotherapeutics. The unparalleled selectivity that it offers over other alternatives combined with the considerable robustness and scalability make it the unit operation of choice in downstream processing. It is typical to have three to five chromatography steps in a purification process for a biotherapeutic. Generally, these steps offer different modes of separation such as ion-exchange, reversed phase, size exclusion, and hydrophobic interaction. In the past decade, multimodal chromatography has emerged as an alternative to the traditional modes. It involves use of more than one mode of separation and typically combines ion-exchange and hydrophobic interactions to achieve selectivity and sensitivity. Over the last decade, numerous authors have demonstrated the significant potential that multimode chromatography offers as a protein purification tool. This review aims to present key recent developments that have occurred on this topic together with a perspective on future applications of multimodal chromatography.}, doi = {10.2174/1389203718666171020103559}, author = {Halan, V. and Maity, S. and Bhambure, R. and Rathore, A. S.} } @article {46038, title = {MWCNTs-ZnO-SiO2 mesoporous nano-hybrid materials for CO2 capture}, journal = {Journal of Alloys and Compounds}, volume = {800}, year = {2019}, month = {SEP}, pages = {279-285}, type = {Article}, abstract = {

Carbon nanostructures and metal nanoparticles based nanohybrid materials have been established as one of advantageous materials for various applications. Here, we present hydrothermal and sol-gel process at low temperature for the synthesis of (3-Aminopropyl) triethoxysilane (APTES)-ZnO-multi-walled carbon nanotubes (MWCNTs) mesoporous nanohybrid materials. TEM and XPS measurements show that uniform size and quasi-spherical ZnO nanoparticles were anchored to the surface of the MWCNTs. SEM observation exhibits that the aggregation of ZnO nanoparticles is greatly reduced due to the steric repulsion of grafted organic groups. The maximum CO2 adsorption capacity at 273 K was 1.32 mmol/g for MWCNTs-APTES-ZnO-B nanohybrid. An increase in the density of ZnO nanoparticles on the surface of MWCNTs resulted in a higher affinity towards CO2 at low pressure. This work provides new research directions for making further advances toward practical utilization of MWCNTs-based CO2 adsorbents. (C) 2019 Published by Elsevier B.V.

}, keywords = {CO2 capture, Mesoporous, MWCNTs, Nanohybrid, TEM, XPS}, issn = {0925-8388}, doi = {10.1016/j.jallcom.2019.06.011}, author = {Jena, Kishore K. and Panda, Amulya Prasad and Verma, Savita and Mani, Ganesh Kumar and Swain, S. K. and Alhassan, Saeed M.} } @article {46627, title = {Macro and molecular level insights on gas hydrate growth in the presence of hofmeister salts}, journal = {Industrial \& Engineering Chemistry Research}, volume = {59}, year = {2020}, month = {NOV }, pages = {20591-20600}, type = {Article}, abstract = {

The effect of few monovalent salts (NaCl, NH4Cl, and GdmCl) as additives, according to the Hofrneister series on the growth of methane gas hydrates, has been studied using experiments as well as molecular dynamics (MD) simulation. Further, the Hofmeister effects on hydrate crystallization have been correlated with the methanol as an additive, which is a known thermodynamic hydrate inhibitor for hydrate growth. One of the previous studies (discussed later in this article) available in the literature concludes that methane hydrate formation from ice might show enhanced kinetics in the presence of salts; this behavior is contrary to the general usage of such salts as hydrate inhibitors. This conclusion may not necessarily be true for experiments done with liquid water, and therefore, this work explores the behavior of these salts in a lab-scale setup. In addition, current work reports detailed MD simulation studies to gain insight into the mechanism of hydrate formation in the presence of Hofmeister series salts at two different concentrations of 1 and 10 wt \% in water and compare the results with hydrate formation in the methanol-water system. Our study suggests that the presence of these additives at low concentrations (1 wt \%) does enhance the hydrate growth kinetics. However, at higher concentrations (10 wt \%), inhibition by these additives persisted, and prolonged nucleation, as well as retarded growth, was observed.

}, issn = {0888-5885}, doi = {10.1021/acs.iecr.0c04389}, author = {Choudhary, Nilesh and Kushwaha, Omkar Singh and Bhattacharjee, Gaurav and Chakrabarty, Suman and Kumar, Rajnish} } @article {47024, title = {Magnetic and luminescent multifunctional nanohybrid: Fe3O4@CaF2:Tb3+: a facile synthesis and characterization}, journal = {Indian Journal of Pure \& Applied Physics}, volume = {58}, year = {2020}, month = {JAN}, pages = {31-35}, type = {Article}, abstract = {

In the present study, bi-functional hybrid nanomaterial has been synthesized and characterized via facile method and characterized. The synthesized nanomaterial shows both magnetic and luminescent properties which are confirmed by VSM (vibrating sample magnetometer), UV-Vis spectra and the photoluminescence emission spectra. For the magnetic phase, i.e., nanocrystalline magnetite, Fe3O4 is used as the core which is then functionalized using polyethylene glycol (PEG) and for the luminescent phase, polyethylenimine (PEI) functionalized CaF2 doped with Tb3+ is used as the emitter. Wherein, both PEG and PEI serve the dual purpose of functionalization as well as stabilization by steric repulsion. The structure and morphology of the synthesized bifunctional hybrid nanomaterial are studied with the help of scanning electron microscopy (SEM) and X-ray powder diffraction.

}, keywords = {Biocompatible, CaF2, Co-precipitation, Fe3O4, Luminescent nanoparticle, Magnetic nanoparticles, Nanohybrid, Tb3+ doping}, issn = {0019-5596}, author = {Vats, Monika and Kumar, Rakesh and Sharma, Jyotsna and Luwang, Meitram Niraj} } @article {47027, title = {Magnetically separable catalyst for condensation of renewable aldehydes and 2-methylfuran to saturated cyclic oxygenates}, journal = {Fuel Processing Technology}, volume = {197}, year = {2020}, month = {JAN}, pages = {106191}, type = {Article}, abstract = {

The saturated cyclic ethers produced from biomass derived aldehydes and 2-methylfuran are the potential diesel fuel candidates. The synthesis of saturated cyclic ethers is a two step process which involves acid catalyzed condensation of aldehydes with 2-methylfuran and the subsequent selective furan ring hydrogenation of the condensation products. Here, we designed a novel recyclable magnetic solid acid catalyst such as [Fe3O4@SiO2-Pr-Py-H][2HSO(4)(2-)] and employed for the condensation of 2-methylfuran with formaldehyde as model substrates and reaction parameters were optimized. Under the set reaction conditions, condensation of 2-methylfuran with several other aldehydes were also successfully achieved with very good yields. Further, several supported noble metal catalysts were screened in order to find suitable catalyst system for selective furan ring hydrogenation of condensation products. Among those, 5\% Pd/C was found to be very active and selective for furan ring hydrogenation without formation of ring opened products under very low hydrogen pressure at room temperature. Prepared catalysts were thoroughly characterized with sophisticated techniques.

}, keywords = {fuel additives, Hydrogenation, Hydroxyalkylation-alkylation, Magnetic solid acid, Organosilica}, issn = {0378-3820}, doi = {10.1016/j.fuproc.2019.106191}, author = {Tarade, Komal and Shinde, Suhas and Rode, Chandrashekhar} } @proceedings {47328, title = {Magnetism in bimetallic NiII-CoII coordination polymer}, volume = {2265}, year = {2020}, month = {NOV}, publisher = {American Institute of Physics Inc.}, abstract = {

Co-BDC ([Co2(OH)2BDC], H2BDC = 1,4-benzenedicarboxylic acid) is known to possess metamagnetism originating from the antiparallel spins and high magneto crystalline anisotropy of Co(II).1\ Herein, we have introduced a bimetallic concept by incorporating Ni(II) along with Co(II) in the same coordination polymer to modulate the magneto crystalline anisotropy in the lattice which in turn, affects the overall magnetic response of the coordination polymer. The Curie-Weiss equation fit suggested antiparallel arrangement of the spins (θ ≈ -62.5 K) of Ni(II) and Co(II) arranged in alternate fashion. The cusp in magnetization was observed at 7 K (Tc) with a significant coercive field of \~{}750 Oe at 5 K.

}, doi = {10.1063/5.0017747}, author = {Gupta, Kriti and Dadwal, Arun and Joy, Pattayil and Ballav, Nirmalya} } @article {46993, title = {Manganese-catalyzed alpha-olefination of nitriles with secondary alcohols}, journal = {ACS Catalysis}, volume = {10}, year = {2020}, month = {JAN}, pages = {947-954}, type = {Article}, abstract = {

An expedient catalytic approach for alpha-olefination of nitriles using secondary alcohols with the liberation of molecular hydrogen and water as the only byproducts is reported. This reaction is catalyzed by a molecularly defined manganese(I) pincer complex and operates in the absence of any hydrogen acceptors. A broad range of substrates including cyclic, acyclic, and benzylic alcohols, as well as various nitrile derivatives, such as arylmethyl and heteroarylmethyl nitriles, are employed in the reaction to provide a diverse range of alpha-vinyl nitriles in good to excellent yields. Mechanistic studies showed that the reaction proceeds via dehydrogenative pathway and the activation of alpha(C-H) bond of the alcohol is the rate-determining step.

}, keywords = {acceptorless dehydrogenation, Alcohol, alpha-olefination, Hydrogen, manganese}, issn = {2155-5435}, doi = {10.1021/acscatal.9b02811}, author = {Yadav, Vinita and Landge, Vinod G. and Subaramanian, Murugan and Balaraman, Ekambaram} } @article {46755, title = {Maximization of furanic compounds formation by dehydration and hydrogenation of xylose in one step over SO3-H functionalized H-beta catalyst in alcohol media}, journal = {Biomass \& Bioenergy}, volume = {139}, year = {2020}, month = {AUG}, pages = {105646}, type = {Article}, abstract = {

Furanic compounds such as furfural (FUR); furfuryl alcohol (F. Alc) are important renewable platform chemicals can be used as such or further convert for preparation of other value added products such as Levulinic acid (LA), Alkyl Levulinates, 2-Methyltetrahydrofuran (MTHF), and Tetrahydrofuran (THF) etc. Sulfonated H-beta zeolite was successfully prepared and used for the synthesis of furanic compounds especially FUR and F. Alc from c-xylose in one step using isopropanol as alcohol media. Prepared catalyst was well characterized by powder X-ray diffraction (XRD), scanning electron microscopy (SEM), BET, NH3-Temperature programmed desorption (TPD) and carbon-hydrogen-nitrogen-sulfur analysis (CHNS). It was found the total acid amount was increased with increase in sulfur loading which confirmed the sulfonic acid group (SO3-H) was successfully grafted onto zeolite structure. 3 wt\% H-beta-SO3-H catalyst with optimized reaction parameters of 150 degrees C, 7 h, 25 wt\% catalyst loading was tuned to get the highest furanic compound yield of 88.5\% (FUR 76.8\% + F.Alc 11.7\%).The reusability study confirmed that there was a marginal drop of similar to 25\% after 3 recycle runs.

}, keywords = {furfural, Furfuryl alcohol, H-beta, isopropanol, sulfonated zeolite, Xylose}, issn = {0961-9534}, doi = {10.1016/j.biombioe.2020.105646}, author = {Gupta, Anshita and Nandanwar, Sachin U. and Niphadkar, Prashant and Simakova, Irina and Bokade, Vijay} } @article {46874, title = {Mechanistic aspects of methanol electro-oxidation reaction through cyclic voltammetry: is it correct to blame carbon monoxide for catalyst poisoning?}, journal = {Energy Technology}, volume = {8}, year = {2020}, month = {MAY}, pages = {1900955}, type = {Article}, abstract = {

The mechanism of the methanol oxidation reaction is revisited using systematic cyclic voltammetric studies. These studies clearly indicate that the peak during the cathodic scan belongs mainly to electro-oxidation of the carbon monoxide, and that only a fraction of this carbon monoxide remains adsorbed on the electrode, contrary to what previous reports suggested. More details can be found in article number by Bhagavatula L. V. Prasad and co-workers.

}, keywords = {carbon monoxide, cyclic voltammetry, electrocatalysts, electrode poisoning, Methanol oxidation}, issn = {2194-4288}, doi = {10.1002/ente.201900955}, author = {Deshpande, Pooja S. and Chaudhari, Vijay R. and Prasad, Bhagavatula L. V.} } @article {46945, title = {Melatonin interacts with repeat domain of Tau to mediate disaggregation of paired helical filaments}, journal = {Biochimica Et Biophysica Acta-General Subjects}, volume = {1864}, year = {2020}, month = {MAR}, pages = {129467}, type = {Article}, abstract = {

Tau is the major neuronal protein involved in the stabilization of microtubule assembly. In Alzheimer{\textquoteright}s disease, Tau self-assembles to form intracellular protein aggregates which are toxic to cells. Various methods have been tried and tested to restrain the aggregation of Tau. Most of the agents tested for this purpose have limitations in their effectiveness and availability to neuronal cells. We have tested melatonin, a neurohormone secreted by pineal gland and a well-known anti-oxidant, for its ability to interact with the repeat domain of Tau using ITC and NMR. In aggregation inhibition and disaggregation studies of repeat Tau, melatonin was found to modulate the aggregation propensity of repeat Tau at a concentration of 5000 mu M and was more effective in dissolving preformed aggregates rather than acting as an aggregation inhibitor. However, there were no major conformational changes in Tau in presence of melatonin as observed by CD spectroscopy. On the basis of our findings, we are proposing a mechanism by which melatonin can interact with the repeat domain of Tau and exhibit its disaggregation effect.

}, keywords = {Alzheimer{\textquoteright}s disease, Disaggregation, melatonin, Paired helical filaments, tau protein, Tauopathies}, issn = {0304-4165}, doi = {10.1016/j.bbagen.2019.129467}, author = {Balmik, Abhishek Ankur and Das, Rashmi and Dangi, Abha and Gorantla, Nalini Vijay and Marelli, Udaya Kiran and Chinnathambi, Subashchandrabose} } @article {46613, title = {Melatonin reduces GSK3 beta-mediated tau phosphorylation, enhances Nrf2 nuclear translocation and anti-inflammation}, journal = {ASN Neuro}, volume = {12}, year = {2020}, month = {DEC}, pages = {1759091420981204}, type = {Article}, abstract = {

Alzheimer{\textquoteright}s disease is a neuropathological condition with abnormal accumulation of extracellular Amyloid-beta plaques and intracellular neurofibrillary tangles of Microtubule-associated protein Tau (Tau) in the brain. In pathological conditions, Tau undergoes post-translational modifications such as hyperphosphorylation by the activity of cellular kinases, which eventually leads to protein aggregation in neurons. Melatonin is a neuro-hormone that is mainly secreted from the pineal gland and functions to modulate the cellular kinases. In our study, we have checked the neuroprotective function of Melatonin by MTT and LDH assay, where Melatonin inhibited the Tau aggregates-mediated cytotoxicity and membrane leakage in Neuro2A cells. The potency of Melatonin has also been studied for the quenching of intracellular reactive oxygen species level by DCFDA assay and caspase 3 activity. Melatonin was shown to reduce the GSK3 beta mRNA and subsequent protein level as well as the phospho-Tau level (pThr181 and pThr212-pSer214) in okadaic acid-induced Neuro2A cells, as observed by western blot and immunofluorescence assay. Further, Melatonin has increased the cellular Nrf2 level and its nuclear translocation as an oxidative stress response in Tauopathy. The Melatonin was found to induce pro- and anti-inflammatory cytokines levels in N9 microglia. The mRNA level of cellular kinases such as as-GSK3 beta, MAPK were also studied by qRT-PCR assay in Tau-exposed N9 and Neuro2A cells. The immunomodulatory effect of Melatonin was evident as it induced IL-10 and TGF-beta cytokine levels and activated MAP3K level in Tau-exposed microglia and neurons, respectively. Melatonin also downregulated the mRNA level of pro-inflammatory markers, IL-1 beta and Cyclooxygenase-2 in N9 microglia. Together, these findings suggest that Melatonin remediated the cytokine profile of Tau-exposed microglia, reduced Tau hyperphosphorylation by downregulating GSK3 beta level, and alleviated oxidative stress via Nrf2 nuclear translocation.

}, keywords = {Alzheimer\&\#8217, Anti-inflammatory, GSK3\&\#946, melatonin, microglia, neurodegeneration, Nrf2, s disease, Tau hyperphosphorylation}, issn = {1759-0914}, doi = {10.1177/1759091420981204}, author = {Das, Rashmi and Balmik, Abhishek Ankur and Chinnathambi, Subashchandrabose} } @article {47315, title = {Metagenome sequencing to unveil microbial community composition and prevalence of antibiotic and metal resistance genes in hypersaline and hyperalkaline Lonar Lake, India}, journal = {Ecological Indicators}, volume = {110}, year = {2020}, month = {MAR}, pages = {105827}, type = {Article}, abstract = {

Lonar Lake (India) is a hyperalkaline and hypersaline soda lake encompassing unique microbial composition and functions. This ecosystem has not been explored for taxonomic diversity and functional aspects (with emphasis on antibiotic and metal resistance genes) using whole metagenome sequencing for multiple years. Bacterial diversity analysis during year 2013, 2016, and 2018 depicted differences in the dominance of Proteobacteria, Firmicutes and Bacteroidetes. For archaeal diversity, a similar pattern persisted with higher abundance of Euryarchaeota. Functional metagenome analyses, indicated presence of antibiotic resistance gene (ARG) and metal resistance gene (MRG) profiles in the lake. A wider continuum of resistance genes with dominant ARG types as multidrug resistance efflux pumps and beta-lactams were also observed. The lake resistome demonstrated fluoroquinolone and acriflavine resistance genes indicating sewage water contamination in the lake. The MRGs linked with resistance to toxic metals (arsenic, cobalt, cadmium, copper, and zinc) and cation efflux protein CusA and cobalt-zinc-cadmium resistance protein revealed metal contamination. This study could be a baseline for understanding prevalence of antibiotic and metal resistance mechanisms resulting from various anthropogenic activities nearby lake, and find integrated approaches for conservation of the precious Lonar Lake ecosystem.

}, keywords = {Archaeal diversity, ARGs, Bacterial diversity, Illumina sequencing, Lonar lake, MRGs}, issn = {1470-160X}, doi = {10.1016/j.ecolind.2019.105827}, author = {Chakraborty, Jaya and Sapkale, Vibhavari and Shah, Manan and Rajput, Vinay and Mehetre, Gajanan and Agawane, Sachin and Kamble, Sanjay and Dharne, Mahesh} } @article {46999, title = {Methoxymethyl threofuranosyl thymidine (4 {\textquoteleft}-MOM-TNA-T) at the T7 position of the thrombin-binding aptamer boosts anticoagulation activity, thermal stability, and nuclease resistance}, journal = {ACS Omega}, volume = {5}, year = {2020}, month = {JAN }, pages = {498-506}, type = {Article}, abstract = {

The synthesis of 4{\textquoteright}-methoxymethyl threofuranosyl (4{\textquoteright}-MOM-TNA) thymidine and derived oligomers of the G-rich thrombin-binding aptameric (TBA) sequence is reported. The G-quadruplex stability, anticoagulation activity, and the enzymatic stability of these oligomers bearing the 2{\textquoteright}-3{\textquoteright}-phosphodiester backbone as single substitutions in the loop regions are studied. Amongst all the oligomers, TBA-7T bearing the 4{\textquoteright}-MOM-TNA unit at the T7 position formed a quadruplex with the highest thermal stability. It also resulted in enhanced anticlotting activity that allowed a one-third reduction in the dose, relative to TBA. Further, TBA-7T exhibited enhanced nuclease resistance properties to both endo- and exonucleases.

}, issn = {2470-1343}, doi = {10.1021/acsomega.9b03042}, author = {Varada, Manojkumar and Aher, Manisha and Erande, Namrata and Kumar, Vaijayanti A. and Fernandes, Moneesha} } @article {46972, title = {Microstructural differences between Viscose and Lyocell revealed by in-situ studies of wet and dry fibers}, journal = {Cellulose}, volume = {27}, year = {2020}, month = {FEB}, pages = {1195-1206}, type = {Article}, abstract = {

Regenerated cellulose fibers manufactured using Lyocell and Viscose processes exhibit differences in their structural response to mechanical deformation. Here, we study the effect of stretching and stress relaxation on the orientation of crystal and amorphous phases. Our results show that on stretching, orientation in both crystal and amorphous phases increases linearly with strain, correlating with the increase in stress and with the stretching of the crystalline unit cell along the c-axis. On holding after stretching to a particular strain, the stress relaxes logarithmically in time, correlating with a decrease in the strain along the c-axis of the crystal unit cell. The stress relaxation is also correlated with a logarithmic increase in amorphous orientation, while crystalline orientation stays constant. We attribute the stress development during stretching to deformation of the crystal unit cell, while crystal reorientation in the fiber direction results in increase in the crystalline orientation parameter. On holding the fiber at a fixed total strain, the stress relaxes as strain is transferred from crystal to amorphous regions. Thus, the strain on the unit cell c-axis decreases and amorphous orientation increases. There are quantitative differences between the rate of increase in amorphous phase orientation during stress relaxation for Lyocell and Viscose fibers. For dry fibers, Lyocell shows a slower increase in orientation during stress relaxation. On wetting the fibers, their structural response changes qualitatively. We combine wide angle x ray diffraction and birefringence experiments with our model to infer that that on stretching the wet fiber, the crystalline phase is neither strained nor oriented. However, orientation develops in the amorphous phase. During stress relaxation in wet condition, Lyocell fibers shows a faster increase in amorphous orientation than Viscose fibers, in line with the comparison of relaxation time spectra for wet Viscose and Lyocell fibers. Graphic abstract

}, keywords = {birefringence, Crystal-amorphous orientation, In-situ WAXD, Regenerated cellulose}, issn = {0969-0239}, doi = {10.1007/s10570-019-02863-6}, author = {Sharma, Aakash and Thakre, Shirish and Kumaraswamy, Guruswamy} } @article {46918, title = {Microstructure and yielding of capillary force induced gel}, journal = {Rheologica Acta}, volume = {59}, year = {2020}, month = {MAY}, pages = {291-306}, type = {Article}, abstract = {

We have investigated the rheology and structure of a gel formed from a mixture of non-Brownian particles and two immiscible liquids. The suspension of particles in a liquid undergoes gelation upon the addition of a small content of second, wetting liquid which forms liquid bridges between particles leading to a sample spanning network. The rheology of this gel primarily exhibits a yield stress at low shear rates followed by a linear variation of shear stress at high shear rates. The apparent yield stress extracted from the flow curves increases rapidly with volume fraction of the second liquid before saturation, while it exhibits a monotonic increase with increasing particle concentration. Rescaling of the yield stress curves using suitable shift factors results in an empirical expression for the yield stress showing squared dependence on liquid fraction and a rapid increase with particle fraction above a certain value, both combined in a highly non-linear manner. The microstructural variations with changing secondary liquid content and particle fractions are captured using three-dimensional X-ray tomography technique. The microstructure is observed to show increased local compactness with increased liquid content and increased spatial homogeneity with increased particle fractions. The images from X-ray tomography are analysed to obtain the distributions of particle-particle bonds (coordination number) in the system which serve to explain the observed yield stress behaviour in a qualitative manner.

}, keywords = {Capillary force, Flow curve, gel, Microstructure, Rheology, Yield stress}, issn = {0035-4511}, doi = {10.1007/s00397-020-01189-6, Early Access Date = MAR 2020}, author = {Huprikar, Sameer and Usgaonkar, Saurabh and Lele, Ashish K. and Orpe, Ashish V.} } @article {46595, title = {Mixed metal oxide: a new class of catalyst for methanol activation}, journal = {Applied Surface Science}, volume = {534}, year = {2020}, month = {DEC}, pages = {147449}, type = {Article}, abstract = {

In this work, we propose a mixed metal oxide as a catalyst and demonstrate it{\textquoteright}s ability to not only activate the MeOH molecule upon adsorption but also dissociate O-H and one of it{\textquoteright}s C-H bonds. MeOH activation is compared on two prominent facets of ZnAl(2)O(4 )viz. (2 2 0) and (31 1). While spontaneous O-H bond dissociation is observed on both facets, C-H bond dissociates only on the (3 1 1) surface. Multiple factors like atomic arrangement and steps on the surface, coordination of surface atoms, and their effective charges have a combined effect on MeOH activation. The (3 1 1) surface offers higher catalytic activity in comparison with (2 2 0) surface. Having a stepped surface, availability of multiple sites, and variation in the charge distribution are some of the reasons for better catalytic performance of (3 1 1) facet. Effect of orientation of MeOH with respect to the surface adds both, information and complexity to the problem. Observations pertinent to understanding this effect are also reported. A detailed analysis of atomic arrangement on the two surfaces provides a rationale as to why MeOH gets dissociated spontaneously on the mixed metal oxide. The promising results reported here opens up a new class of catalyst for research.

}, keywords = {DFT, MeOH, Spontaneous dissociation, ZnAl2O4}, issn = {0169-4332}, doi = {10.1016/j.apsusc.2020.147449}, author = {Mehta, Shweta and Agarwal, Sheena and Kenge, Nivedita and Mekala, Siva Prasad and Patil, Vipul and Raja, T. and Joshi, Kavita} } @article {46732, title = {Mizoroki-Heck reaction of 1,2-disubstituted aryl alkenes: variables of synthesis, solvent and ligand modulation of reactivity}, journal = {Synthetic Communications}, volume = {50}, year = {2020}, month = {DEC }, pages = {3796-3803}, type = {Article}, abstract = {

Reaction of aryl iodides with 1,2-disubstituted aryl alkenes in the presence of TBABr/TBACl gave high yields of the Mizoroki-Heck product. Phosphine ligands were used for the modulation of reactivity and stereoselectivity, for the reaction of 4-iodoanisole with cinnamaldehyde. tert-Bu3P.HBF(4)gave the highest E:Z ratio of 1:0.08. The use of PEG-200 and PEG-400 as solvent could activate the reaction of aryl iodides with various 1,2-disubstituetd aryl alkenes.

}, keywords = {12-Disubstituted aryl alkenes, 400, ligand effect, Mizoroki-Heck reaction, PEG 200, TBABr}, issn = {0039-7911}, doi = {10.1080/00397911.2020.1811986, Early Access Date = AUG 2020}, author = {Bangar, Pronnoy G. and Jawalkar, Priyanka R. and Dumbre, Swapnil R. and Raut, Pallavi K. and Patil, Dharmaraj J. and Tv, Neethu and Sudhakaran, Shana and Iyer, Suresh} } @article {46818, title = {MnBr2-catalyzed direct and site-selective alkylation of indoles and benzo[h]quinoline}, journal = {Organic Letters}, volume = {22}, year = {2020}, month = {JUN}, pages = {4643-4647}, type = {Article}, abstract = {

Manganese-catalyzed regioselective C-H alkylation of indoles and benzo[h]quinoline with a variety of unactivated alkyl iodides is reported. Unlike other Mn-catalyzed C-H functionalization, this protocol does not require a Grignard reagent base and employs a simple and inexpensive MnBr2 as a catalyst. This method tolerates diverse functionalities, including fluoro, chloro, bromo, iodo, alkenyl, alkynyl, pyrrolyl, and carbazolyl groups. The alkylation proceeds through a single-electron transfer pathway comprising reversible C-H manganesation and involving an alkyl radical intermediate.

}, issn = {1523-7060}, doi = {10.1021/acs.orglett.0c01398}, author = {Jagtap, Rahul A. and Verma, Suryadev K. and Punji, Benudhar} } @article {46619, title = {Molecular determinant for specificity: differential interaction of alpha-amylases with their proteinaceous inhibitors}, journal = {Biochimica Et Biophysica Acta-General Subjects}, volume = {1864}, year = {2020}, month = {DEC}, pages = {129703}, type = {Review}, abstract = {

Background: alpha-Amylase inhibitors (alpha-AIs) belong to the discrete classes, and exhibited differential specificities against alpha-amylases from various sources. Several alpha-amylases and their complexes with inhibitors at the molecular level have been studied in detail. Interestingly, some alpha-AIs depict specific and selective interactions amid different insect alpha-amylases. Scope of review: There are studies to understand evolutionary variability and functional differentiation of insect alpha-amylases and their cognate inhibitors. We have examined sequence, structural, and interaction diversity between various alpha-amylases and alpha-AIs. Based on these analyses, we are providing a potential basis for the functional differentiation among certain insect a-amylases concerning mammalian counterparts and their interactions with different proteinaceous alpha-AIs. Major conclusions: Insect alpha-amylases have conserved domain architecture with differences in length, number of disulfide bonds, and secondary structure. Furthermore, few of them exhibit variable characteristics like chloride dependent activity, the presence of N-terminal glutamine residue to protect against proteolytic degradation, and loop variations near the enzyme active site. Conformation of alpha-AI protein could be an essential factor for their specificity and binding affinities towards target alpha-amylase(s). Furthermore, variation into the enzyme binding pocket residues might contribute to differential interactions with inhibitors. General significance: Molecular insights in the interactions between insect alpha-amylases and plant alpha-AI will provide the details of mechanisms assisting the inhibitor specificity. Furthermore, this information will help to design potent and effective alpha-AIs against specific alpha-amylase.

}, keywords = {Active site, alpha-amylase, alpha-amylase inhibitor, Insect, molecular interactions}, issn = {0304-4165}, doi = {10.1016/j.bbagen.2020.129703}, author = {Rane, Ashwini S. and Joshi, Rakesh S. and Giri, Ashok P.} } @inbook {47149, title = {Molecular determinants of GPCR oligomerization}, booktitle = {Molecular determinants of GPCR oligomerization}, number = {GPCRs}, year = {2020}, pages = {97-108}, doi = {10.1016/B978-0-12-816228-6.00006-4}, author = {Mohole, Madhura and Kumar, G. Aditya and Sengupta, Durba and Chattopadhyay, Amitabha} } @article {46637, title = {Molecular investigation of coleopteran specific alpha-amylase inhibitors from amaranthaceae members}, journal = {International Journal of Biological Macromolecules}, volume = {163}, year = {2020}, month = {NOV}, pages = {1444-1450}, type = {Article}, abstract = {

alpha-Amylase inhibitors (alpha-AIs) target alpha-amylases and interfere with the carbohydrate digestion of insects. Among different classes of alpha-AIs, a knottin-type inhibitor from Amaranthus hypochondriacus (AhAI) was found to be specific against coleopteran storage pests. In this report, we have characterized three previously unidentified knottin-type alpha-AIs from various Amaranthaceae plants namely, Amaranthus hypochondriacus (AhAI2), Alternanthera sessilis (AsAI) and Chenopodium quinoa (CqAI). They contain a signal peptide, pro-peptide, and mature peptide. The mature peptides of the new alpha-AIs shared 68 to 78\% identity with AhAI and have highly variable pro-peptide regions. Along with the cystine-knot fold, they showed conservation of reactive site residues. All recombinant alpha-AIs were successfully expressed in their active form and native state using an oxidative cytoplasmic environment. Inhibition studies against various amylases revealed that these inhibitors showed selective inhibition of coleopteran recombinant insect alpha-amylases viz., Tribolium castaneum, and Callosobruchus chinensis. Tribolium castaneum alpha-amylase inhibition potency was highest for AhAI2 (Ki similar to 15 mu M) followed by AsAI (Ki similar to 43 mu M) and CqAI (Ki similar to 61 mu M). Interaction analysis of these inhibitors illustrated that the reactive site of inhibitors make several non-covalent interactions with the substrate-binding pocket of coleopteran alpha-amylases. The selectivity of these inhibitors against coleopteran a-amylases highlights their potential in storage grain pest control. (C) 2020 Elsevier B.V. All rights reserved.

}, keywords = {alpha-amylase, alpha-amylase inhibitor, Amaranthaceae, Coleoptera, Knottin-type}, issn = {0141-8130}, doi = {10.1016/j.ijbiomac.2020.07.219}, author = {Rane, Ashwini S. and Venkatesh, Varun and Joshi, Rakesh S. and Giri, Ashok P.} } @article {46922, title = {Molecular networking and whole-genome analysis aid discovery of an angucycline that inactivates mTORC1/C2 and induces programmed cell death}, journal = {ACS Chemical Biology}, volume = {15}, year = {2020}, month = {MAR}, pages = {780-788}, type = {Article}, abstract = {

Rediscovery of known compounds and time consumed in identification, especially high molecular weight compounds with complex structure, have let down interest in drug discovery. In this study, whole-genome analysis of microbe and Global Natural Products Social (GNPS) molecular networking helped in initial understanding of possible compounds produced by the microbe. Genome data revealed 10 biosythethic gene clusters that encode for secondary metabolites with anticancer potential. NMR analysis of the pure compound revealed the presence of a four-ringed benz[a]anthracene, thus confirming angucycline; molecular networking further confirmed production of this class of compounds. The type II polyketide synthase gene identified in the microbial genome was matched with the urdamycin duster by BLAST analysis. This information led to ease in identification of urdamycin E and a novel natural derivative, urdamycin V, purified from Streptomyces sp. OA293. Urdamycin E (Urd E) induced apoptosis and autophagy in cancer cell lines. Urd E exerted anticancer action through inactivation of the mTOR complex by preventing phosphorylation at Ser 2448 and Ser 2481 of mTORC1 and mTORC2, respectively. Significant reduction in phosphorylation of the major downstream regulators of both mTORC1 (p70s6k and 4e-bp1) and mTORC2 (Akt) were observed, thus further confirming complete inhibition of the mTOR pathway. Urd E presents itself as a novel mTOR inhibitor that employs a novel mechanism in mTOR pathway inhibition.

}, issn = {1554-8929}, doi = {10.1021/acschembio.0c00026}, author = {Dan, Vipin Mohan and Vinodh, J. S. and Sandesh, C. J. and Sanawar, Rahul and Lekshmi, Asha and Kumar, R. Ajay and Kumar, T. R. Santhosh and Marelli, Uday Kiran and Dastager, Syed G. and Pillai, M. Radhakrishna} } @article {46904, title = {Morphological evolution of two-dimensional porous hexagonal trimesic acid framework}, journal = {ACS Applied Materials \& Interfaces}, volume = {12}, year = {2020}, month = {APR }, pages = {15588-15594}, type = {Article}, abstract = {

Hexagonal single crystal structure (Form II) of trimesic acid (TMA) has been isolated by dissolving the interpenetrated Form I of TMA in tetrahydrofuran. Form II (hexagonal) was converted to Form I (interpenetrated) at room temperature through some intermediate structures. A detailed time-dependent FESEM study shows that the external morphology of Form II (hexagonal) is a hollow hexagonal tube that mimics its crystal structure. The block-shaped (morphology) of Form I (interpenetrated) was converted to the hollow hexagonal tube through some intermediate morphologies which are corresponding to particular crystal structures. Here, we have established a strong correlation between crystal structures with the morphology. These hollow tubes have been employed for Rhodamine B dye adsorption studies and showed an uptake of 82\%, much more significant than Form I (interpenetrated) (39\%) due to the presence of a pore channel in the crystal structure.

}, keywords = {dye adsorption, hollow hexagonal rod, hydrogen-bonded organic framework, morphology evaluation, trimesic acid}, issn = {1944-8244}, doi = {10.1021/acsami.0c01398}, author = {Tothadi, Srinu and Koner, Kalipada and Dey, Kaushik and Addicoat, Matthew and Banerjee, Rahul} } @article {46618, title = {Morphology and dynamics of self-assembled structures in mixed surfactant systems (SDS plus CAPB) in the context of methane hydrate growth}, journal = {Journal of Molecular Liquids}, volume = {319}, year = {2020}, month = {DEC }, pages = {114296}, type = {Article}, abstract = {

Presence of small dosages of surfactants in the aqueous phase has been reported to enhance the rate of gas hydrate (clathrate) formation. In this work, using extensive atomistic molecular dynamics (MD) simulations, we have investigated how SDS (surfactant) aggregates in the presence/absence of CAPB (co-surfactant) at ambient conditions (temperature 298 K and pressure 1 bar) and at hydrate forming conditions (temperature 275 K and pressure 50 bar) resulting in altered growth kinetics of methane hydrate. We observe that SDS forms aggregates of different sizes and shapes depending on the thermodynamic condition starting from random distributions of the surfactants. In the presence of the CAPB co-surfactant, tightly packed mixed aggregates are formed. Using various structural order parameters, we demonstrate that shape of the aggregates deviates from spherical as well as cylindrical symmetry. During the aggregation process in presence of methane, the methane molecules get absorbed into the aggregates, enhance the aggregation kinetics and provide structural flexibility to the aggregates. This result is partly in agreement with previous experimental observations that SDS (with or without a co-surfactant) may form micelle-like structures under hydrate forming conditions and that methane gets absorbed by these aggregates leading to enhanced solubility of methane in the aqueous phase. Further, we have investigated the dynamics of shape fluctuations of the aggregates and observed that several distinct relaxation timescales exist in these heterogenous systems. (C) 2020 Elsevier B.V. All rights reserved.

}, issn = {0167-7322}, doi = {10.1016/j.molliq.2020.114296}, author = {Hande, Vrushali and Choudhary, Nilesh and Chakrabarty, Suman and Kumar, Rajnish} } @article {47392, title = {Machine learning classifiers aid virtual screening for efficient design of mini-protein therapeutics}, journal = {Bioorganic \& Medicinal Chemistry Letters}, volume = {38}, year = {2021}, month = {APR }, pages = {127852}, type = {Article}, abstract = {

De novo design of mini-proteins (4-12 kDa) has recently been shown to produce new candidates for protein therapeutics. They are temperature stable molecules that bind to the drug target with high affinity for inhibiting its interactions. The development of mini-protein binders requires laboratory screening of tens of thousands of molecules for effective target binding. In this study we trained machine learning classifiers which can distinguish, with 90\% accuracy and 80\% precision, mini-protein binders from non-binding molecules designed for a particular target; this significantly reduces the number of mini protein candidates for experimental screening. Further, on the basis of our results we propose a multi-stage protocol where a small dataset (few hundred experimentally verified target-specific mini-proteins) can be used to train classifiers for improving the efficiency of mini-protein design for any specific target.

}, keywords = {Drug design, machine learning, Mini-proteins, Protein therapeutics, virtual screening}, issn = {0960-894X}, doi = {10.1016/j.bmcl.2021.127852}, author = {Gaur, Neeraj K. and Goyal, Venuka Durani and Kulkarni, Kiran and Makde, Ravindra D.} } @article {47681, title = {Magnetic and magnetoelastic properties of Ni-substituted cobalt ferrite}, journal = {IEEE Magnetics Letters}, volume = {12}, year = {2021}, month = {JAN}, pages = {2504205}, type = {Article}, abstract = {In this letter, magnetic and magnetostriction studies were performed on spinel ferrite Co1-xNixFe2O4 (CNF series) with 0.0 < x < 0.5. All the samples were synthesized by the conventional ceramic method and confirmed to be forming pure spinel phase. The unit cell parameter showed gradual decrease with increasing Ni content. A linear decrease in saturation magnetization (M-s) and coercivity (H-c) was observed with increasing Ni substitution, which could be attributed to reduced magneto-crystalline anisotropy. The room temperature magnetostriction studies revealed a slow decrease in maximum magnetostriction, and interestingly, for 20\% reduction of cobalt concentration, i.e., for x = 0.2, a magnetostrictive strain of -164 ppm and substantially high stress sensitivity of -56 x 10(-6) A(-1) m were observed, making Co0.8Ni0.2Fe2O4 suitable for application as a magnetostrictive stress-sensing material.}, keywords = {Ferrite, Magnetism in solids, Magnetostriction, oxide, stress sensing}, issn = {1949-307X}, doi = {10.1109/LMAG.2021.3120942}, author = {Bhame, Shekhar D. and Shirolkar, Mandar M. and Joy, Pattayil A.} } @article {47622, title = {Manipulating hydrophobicity of polyester nanofiber mats with egg albumin to enhance cell interactions}, journal = {Polymer Engineering and Science}, volume = {61}, year = {2021}, month = {OCT}, pages = {2496-2510}, type = {Article}, abstract = {A hybrid of poly-l-lactic acid (PLA) and poly-epsilon-caprolactone (PCL) system was designed using hydrophilic generally regarded as safe (GRAS) protein, egg albumin (EA), and fabricated as nanofiber mats (NM) to facilitate improved cell interactions and functionality. Our studies include, preparation and analysis of physicochemical properties of NM. Surface morphology of NM was smooth with the diameter ranging from 250 to 400 nm. The contact angle of NM decreased from 80 to 45 degrees with the increase in EA concentration. The rate and extent of swelling was increased 3-folds with the addition of EA. Release studies of NM showed maximum amount of MTz was released with the increase in MTz concentration (>85\%). The MTz interaction with EA and structure stability of EA was confirmed from fluorescence and circular dichroism studies. NM showed increase in inhibition of bacterial growth of Staphylococcus aureus and Escherichia coli with the increase in MTz concentration. Cell viability of the NM was >80\% and also, the cell proliferation increased as EA content increased. NM hemolytic activity was less than 5\% suggesting compatibility. Hence, results concluded that EA had regulated hydrophobicity, promoted cell interactions, and proliferation and therefore, NM is considered safe for tissue regeneration.}, keywords = {Biocompatibility, Biomaterials, drug delivery systems, egg albumin, electrospinning, nanofibers, polyesters}, issn = {0032-3888}, doi = {10.1002/pen.25776}, author = {Patel, Pratikshkumar R. and Pandey, Komal and Killi, Naresh and Gundloori, Rathna Venkata Naga} } @article {47575, title = {Mechanical and microstructural studies in a polysaccharide-acrylate double network hydrogel}, journal = {Journal of the Mechanical Behavior of Biomedical Materials}, volume = {124}, year = {2021}, month = {DEC}, pages = {104839}, type = {Article}, abstract = {Polymeric hydrogels continue to find a wide range of applications. However, a major drawback of hydrogels is the lack of mechanical strength. In this regard, {\textquoteleft}{\textquoteleft}Double Network Hydrogels{\textquoteright}{\textquoteright} (DN) have shown great promise recently. The toughness in DN hydrogels originates from the synergistic effect of two polymeric networks. In this work, we have synthesized a DN hydrogel consisting of a tightly cross linked carboxymethylcellulose (CMC) as the first network and loosely cross linked poly(hydroxyethylacrylate) (PHEA) as a second network (CMC-PHEADN). The required flexibility in the second network (PHEA) was induced by the presence of a small amount of stearyl methacrylate (SM) as a co-monomer in hydroxyl ethyl acrylate (HEA). The compressive strength of the CMC-PEHA-DN hydrogel was found to be 280 times more than that of CMC-SN hydrogel, and the presence of SM in DN hydrogels showed better recovery after deformation. Cell viability studies showed the biocompatibility of DN hydrogels. The micro-structural analysis of DN xerogels by 3D X-ray Microtomography indicated the presence of oriented pores in size range of 30-40 mu m. To the best of our knowledge, Microtomography was used for the first time to study the DN gels. These hydrogels can be used to develop implants that can withstand prolonged stress and expand the life span of implants.}, keywords = {Carboxymethyl cellulose, Double network hydrogels, Poly(hydroxyethyl acrylate), Poly(hydroxyethyl-co-stearyl methacrylate)}, issn = {1751-6161}, doi = {10.1016/j.jmbbm.2021.104839}, author = {Torris, Arun and Nair, Sanoop and Mol, K. P. Raji and Sengupta, Poulomi and Badiger, Manohar} } @article {47435, title = {Mechanical properties of anodic titanium dioxide nanostructures}, journal = {Materiali in Tehnologije}, volume = {55}, year = {2021}, month = {JAN}, pages = {19-24}, type = {Article}, abstract = {

Highly ordered and uniform titanium dioxide (TiO2) nanotubes (NTs) with different morphologies (15 nm, 50 nm and 100 nm in diameter) were prepared by the electrochemical anodization of Ti substrates. The TiO2 NTs{\textquoteright} surface properties were characterized by X-ray diffraction (XRD) spectroscopy, Raman spectroscopy, scanning electron microscopy (SEM) and atomic force microscopy (AFM). The elastic modulus (E) and the Vickers hardness (HV) of the Ti foil and of the different-morphology TiO2 NTs were evaluated with the nano-indentation technique. E and HV increase with the decreasing length/diameter of the NTs, meaning that NTs with smaller diameters are more resistant to mechanical wear. The elastic modulus of the TiO2 NTs with 15-nm and 50-nm diameters is similar to that of the human bone.

}, keywords = {Elastic modulus, mechanical properties, titanium dioxide (TiO2) nanotubes, Vickers hardness}, issn = {1580-2949}, doi = {10.17222/mit.2020.109}, author = {Kulkarni, Mukta and Sepitka, Josef and Junkar, Ita and Bencina, Metka and Rawat, Niharika and Mazare, Anca and Rode, Chandrashekhar and Gokhale, Suresh and Schmuki, Patrik and Daniel, Matej and Iglic, Ales} } @article {47430, title = {Mechanism of adhesion of natural polymer coatings to chemically modified siloxane polymer}, journal = {Langmuir}, volume = {37}, year = {2021}, month = {MAR }, pages = {2974-2984}, type = {Article}, abstract = {

Surface coatings play an important role in improving the performance of biomedical implants. Polydimethylsiloxane (PDMS) is a commonly used material for biomedical implants, and surface-coated PDMS implants frequently face problems such as delamination or cracking of the coating. In this work, we have measured the performance of nano-coatings of the biocompatible protein polymer silk fibroin (SF) on pristine as well as modified PDMS surfaces. The PDMS surfaces have been modified using oxygen plasma treatment and 3-amino-propyltriethoxy-silane (APTES) treatment. Although these techniques of PDMS modification have been known, their effects on adhesion of SF nano-coatings have not been studied. Interestingly, testing of the coated samples using a bulk technique such as tensile and bending deformation showed that the SF nano-coating exhibits improved crack resistance when the PDMS surface has been modified using APTES treatment as compared to an oxygen plasma treatment. These results were validated at the microscopic and mesoscopic length scales through nano-scratch and nano-indentation measurements. Further, we developed a unique method using modified atomic force microscopy to measure the adhesive energy between treated PDMS surfaces and SF molecules. These measurements indicated that the adhesive strength of PDMS-APTES-SF is 10 times more compared to PDMS-O-2-SF due to the higher number of molecular linkages formed in this nanoscale contact. This lower number of molecular linkages in the PDMS-O-2 indicates that only fewer numbers of surface hydroxyl groups interact with the SF protein through secondary interactions such as hydrogen bonding. On the other hand, a larger number of amine groups present on PDMS-APTES surface hydrogen bond with the polar amino acids present on the silk fibroin protein chain, resulting in better adhesion. Thus, APTES modification to the PDMS substrate results in improved adhesion of nano-coating to the substrate and enhances the delamination and crack resistance of the nano-coatings.

}, issn = {0743-7463}, doi = {10.1021/acs.langmuir.1c00047}, author = {Joseph, Emmanuel and Rajput, Shatruhan Singh and Patil, Shivprasad and Nisal, Anuya} } @article {47627, title = {Mechanistic investigations on the catalytic transfer hydrogenation of lignin-derived monomers over Ru catalysts: theoretical and kinetic studies}, journal = {ACS Sustainable Chemistry \& Engineering}, volume = {9}, year = {2021}, month = {OCT}, pages = {14040-14050}, type = {Article}, abstract = {The hydrodeoxygenation (HDO) reaction of oxygenated compounds such as lignin-derived phenolics is well studied using molecular H-2 as a hydrogen source, yet the use of high pressures discourages its use on an industrial scale. As an alternative, the catalytic transfer hydrogenation (CTH) pathway provides in situ hydrogenation species, which reduces the need for the high-pressure infrastructure required when molecular hydrogen is used. Nevertheless, this strategy is scantly studied, and in lieu with this, herein we report the kinetic and mechanistic investigations of the CTH strategy for the HDO of guaiacol, phenol, anisole veratrole, and eugenol to their respective products. For potential commercialization purposes, low loading of metal, milder reaction conditions, and high selectivity toward desired products with a high H/C ratio were considered while designing catalysts (0.5 wt \% Ru on SiO2-Al2O3, SiO2, Al2O3-acidic, Al2O3-basic, and Al2O3-neutral) for these reactions. As high as 74\% cyclohexanol yield from guaiacol was achieved at 225 degrees C in the presence of isopropyl alcohol (IPA) as the hydrogen source and over the Ru/Al2O3-acidic catalyst reduced at 150 degrees C. A detailed kinetic study is carried out to understand the interaction of the substrate and intermediates with the catalyst and the influence of reaction parameters on the product formation. It was observed that the cisisomer of 2-methoxycyclohexanol rapidly undergoes further conversion than the trans-isomer. The experimental observations are substantiated through density functional theory (DFT) studies on Ru(0001) and guaiacol molecule complexes. DFT studies indicate that the adsorption of the cis-isomer is more exothermic as compared to that of the trans counterpart, and the underlying electronic factors are elucidated using charge density difference and density of states plots.}, keywords = {catalytic transfer hydrogenation, Cyclohexanol, DFT, Hydrodeoxygenation, kinetics, lignin monomers, Supported metal catalysts}, issn = {2168-0485}, doi = {10.1021/acssuschemeng.1c02942}, author = {Khan, Tufeil Sartaj and Singh, Dheerendra and Samal, Pragnya Paramita and Krishnamurty, Sailaja and Dhepe, Paresh Laxmikant} } @article {47123, title = {Metabolic engineering and synthetic biology for isoprenoid production in Escherichia coli and Saccharomyces cerevisiae}, journal = {Applied Microbiology and Biotechnology}, volume = {105}, year = {2021}, month = {JAN}, pages = {457-475}, type = {Review}, abstract = {

Isoprenoids, often called terpenoids, are the most abundant and highly diverse family of natural organic compounds. In plants, they play a distinct role in the form of photosynthetic pigments, hormones, electron carrier, structural components of membrane, and defence. Many isoprenoids have useful applications in the pharmaceutical, nutraceutical, and chemical industries. They are synthesized by various isoprenoid synthase enzymes by several consecutive steps. Recent advancement in metabolic engineering and synthetic biology has enabled the production of these isoprenoids in the heterologous host systems like Escherichia coli and Saccharomyces cerevisiae. Both heterologous systems have been engineered for large-scale production of value-added isoprenoids. This review article will provide the detailed description of various approaches used for engineering of methyl-d-erythritol-4-phosphate (MEP) and mevalonate (MVA) pathway for synthesizing isoprene units (C-5) and ultimate production of diverse isoprenoids. The review particularly highlighted the efforts taken for the production of C-5-C-20 isoprenoids by metabolic engineering techniques in E. coli and S. cerevisiae over a decade. The challenges and strategies are also discussed in detail for scale-up and engineering of isoprenoids in the heterologous host systems.

}, keywords = {Escherichia coli, Isoprenoids, Metabolic engineering, Saccharomyces cerevisiae, synthetic biology}, issn = {0175-7598}, doi = {10.1007/s00253-020-11040-w, Early Access Date = JAN 2021}, author = {Navale, Govinda R. and Dharne, Mahesh S. and Shinde, Sandip S.} } @article {47451, title = {Metagenomic analysis of a mega-city river network reveals microbial compositional heterogeneity among urban and peri-urban river stretch}, journal = {Science of the Total Environment}, volume = {783}, year = {2021}, month = {AUG }, pages = {146960}, type = {Article}, abstract = {

The rivers in the megacities face a constant inflow of extremely polluted wastewaters from various sources, and their influence on the connected peri-urban river is still poorly understood. The riverine system in Pune consists of Rivers Mula, Ramnadi, Pawana, Mutha, and Mula-Mutha, traversing through the urban settlements of Pune before joining River Bhima in the peri-urban region. We used MinION-based metagenomic sequencing to generate a comprehensive understanding of the microbial diversity differ-ences between the urban and peri-urban zones, which has not been explored at the meta scale until date. The taxonomic analysis revealed significant enrichment of pollution indicators microbial taxa (Welsch{\textquoteright}s t-test, p \< 0.05, Benjamini-Hochberg FDR test) such as Bacteriodetes, Firmicutes, Spirochaetes, Synergistetes, Euryarcheota in the urban waters as compared to peri-urban waters. Further, the peri-urban waters showed a significantly higher prevalence of ammonium oxidising archaeal groups such as Nitrososphaeraceae (Student{\textquoteright}s t-test p-value \<0.05 with FDR correction), thereby probably suggesting the influence of agricultural runoffs. Besides, the microbial community diversity assessment also indicated the significant dissimilarity in the microbial community of urban and peri-urban waters. Overall, the analysis predicted 295 virulence genes mapping to 38 different path-ogenic bacteria in the riverine system. Moreover, the higher genome coverage (at least 60\%) for priority patho-gens such as Pseudomonas, Klebsiella, Acinetobacter, Escherichia, Aeromonas in the sediment metagenome consolidates their dominance in this riverine system. To conclude, our investigation showed that the unre-strained anthropogenic and related activities could potentially contribute to the overall dismal conditions and in-fluence the connected riverine stretches on the outskirts of the city . (c) 2021 Elsevier B.V. All rights reserved.

}, keywords = {Industrialisation, Peri-urban, Riverine system, Urbanisation, Virulence factors}, issn = {0048-9697}, doi = {10.1016/j.scitotenv.2021.146960}, author = {Yadav, Rakeshkumar and Rajput, Vinay and Dharne, Mahesh} } @article {47448, title = {Metagenomic analysis reveals genetic insights on biogeochemical cycling, xenobiotic degradation, and stress resistance in mudflat microbiome}, journal = {Journal of Environmental Management}, volume = {292}, year = {2021}, month = {AUG}, pages = {112738}, type = {Article}, abstract = {

Mudflats are highly productive coastal ecosystems that are dominated by halophytic vegetation. In this study, the mudflat sediment microbiome was investigated from Nalabana Island, located in a brackish water coastal wetland of India; Chilika, based on the MinION shotgun metagenomic analysis. Bacterial, archaeal, and fungal communities were mostly composed of Proteobacteria (38.3\%), Actinobacteria (20.7\%), Euryarchaeota (76.1\%), Candidatus Bathyarchaeota (6.8\%), Ascomycota (47.2\%), and Basidiomycota (22.0\%). Bacterial and archaeal community composition differed significantly between vegetated mudflat and un-vegetated bulk sediments. Carbon, nitrogen, sulfur metabolisms, oxidative phosphorylation, and xenobiotic biodegradation were the most common microbial functionalities in the mudflat metagenomes. Furthermore, genes involved in oxidative stresses, osmotolerance, secondary metabolite synthesis, and extracellular polymeric substance synthesis revealed adaptive mechanisms of the microbiome in mudflat habitat. Mudflat metagenome also revealed genes involved in the plant growth and development, suggesting that microbial communities could aid halophytic vegetation by providing tolerance to the abiotic stresses in a harsh mudflat environment. Canonical correspondence analysis and co-occurrence network revealed that both biotic (vegetation and microbial interactions) and abiotic factors played important role in shaping the mudflat microbiome composition. Among abiotic factors, pH accounted for the highest variance (20.10\%) followed by available phosphorus (19.73\%), total organic carbon (9.94\%), salinity (8.28\%), sediment texture (sand) (6.37\%) and available nitrogen (5.53\%) in the mudflat microbial communities. Overall, this first metagenomic study provided a comprehensive insight on the community structure, potential ecological interactions, and genetic potential of the mudflat microbiome in context to the cycling of organic matter, xenobiotic biodegradation, stress resistance, and in providing the ecological fitness to halophytes. These ecosystem services of the mudflat microbiome must be considered in the conservation and management plan of coastal wetlands. This study also advanced our understanding of fungal diversity which is understudied from the coastal lagoon ecosystems.

}, doi = {10.1016/j.jenvman.2021.112738 }, author = {Mohapatra, Madhusmita and Yadav, Rakeshkumar and Rajput, Vinay and Dharne, Mahesh S. and Rastogi, Gurdeep} } @article {47636, title = {Metagenomic exploration reveals a differential patterning of antibiotic resistance genes in urban and peri-urban stretches of a riverine system}, journal = {Environmental Science and Pollution Research}, volume = {28}, year = {2021}, month = {DEC}, pages = {66477-66484}, type = {Article}, abstract = {{Antimicrobial resistance in the riverine ecosystem of urban areas is an alarming concern worldwide, indicating the importance of molecular monitoring to understand their patterning in urban and peri-urban areas. In the present study, we evaluated the influence of urban rivers on the connected peri-urban rivers of a riverine system of India in the context of antibiotic resistance genes. The rivers traversing through urban (Mula, Mutha, Pawana, and Ramnadi) and peri-urban stretches (Bhima and Indrayani) form the riverine system of Pune district in Maharashtra, India. The MinION-based shotgun metagenomic analysis revealed the resistome against 26 classes of antibiotics, including the last line of antibiotics. In total, we observed 278 ARG subtypes conferring resistance against multiple drugs (40\%), bacitracin (10\%), aminoglycoside (7.5\%), tetracycline (7\%), and glycopeptide (5\%). Further, the alpha diversity analysis suggested relatively higher ARG diversity in the urban stretches than peri-urban stretches of the riverine system. The NMDS (non-metric multidimensional scaling) analysis revealed significant differences with overlapping similarities (stress value = 0.14}, keywords = {Antibiotic resistance, MinION, Peri-urban rivers, Urbanization}, issn = {0944-1344}, doi = {10.1007/s11356-021-16910-y}, author = {Rajput, Vinay and Yadav, Rakeshkumar and Dharne, Mahesh S.} } @article {47119, title = {Metal halide structure and the extent of distortion control the photo-physical properties of luminescent zero dimensional organic-antimony(iii) halide hybrids}, journal = {Journal of Materials Chemistry C}, volume = {9}, year = {2021}, month = {JAN }, pages = {348-358}, type = {Article}, abstract = {

Antimony(iii) halide based zero dimensional hybrids have gained attention as broadband emitters. Until now, quadrangular pyramidal SbX5 based and octahedral SbX6 based 0D hybrids have been reported utilizing different organic ligands demonstrating some structural tunability affecting their emissive properties. Utilizing a common organic ligand, here we demonstrate the structural tunability (quadrangular pyramidal, octahedral, or a combination thereof) of the metal halide unit in Sb(iii)Cl 0D hybrids with contrasting photo-physical properties (broadband, Stokes shift, strong/weak colored emission). The structure-property-mechanism correlation of the synthesized compounds [1 (C12H52Cl18N8O4Sb3; tris Sb green); 2 (C12H50Cl14N8O3Sb2; tris Sb red); 3 (C24H88Cl25N16O4Sb3; tris Sb yellow)] identifies crucial factors that control their emissive properties. The X-ray analysis reveals the structure (1-octahedral; 2-quadrangular pyramidal; 3-combination thereof) and the order of the extent of structural distortion as 1-3 MUCH LESS-THAN 2. The metal halide coordination environment asymmetry and its structure are observed to dictate PL emission energy (1-green; 2-red; 3-yellow) as supported by a qualitative Molecular Orbital scheme. The extent of structural distortion guides the observed Stokes shifts (1-165 nm; 2-290 nm; 3-200 nm; 1-3 \< 2). Interestingly, the extent of distortion is found to be well correlated with the observed PLQY (1-45\%; 2-6\%; 3-43\%; 1-3 \>\> 2). This report clearly demonstrates the structural tunability and the effect of the metal halide unit structure/distortion in shaping the emissive properties of 0D organic Sb(iii) halide hybrids.

}, issn = {2050-7526}, doi = {10.1039/d0tc03440a}, author = {Biswas, Anupam and Bakthavatsalam, Rangarajan and Mali, Bhupendra P. and Bahadur, Vir and Biswas, Chinmoy and Raavi, Sai Santosh Kumar and Gonnade, Rajesh G. and Kundu, Janardan} } @article {47640, title = {Metal-free, acid-catalyzed 1,6-conjugate addition of NH-sulfoximines to para-quinone methides: accessing to diarylmethine imino sulfanone}, journal = {Journal of Organic Chemistry}, volume = {86}, year = {2021}, month = {AUG }, pages = {10129-10139}, type = {Article}, abstract = {We have reported an efficient and metal-free method for the construction of alpha-diarylmethine imino sulfanone using acid-catalyzed 1,6-conjugate addition of sulfoximines on para-quinine methides (p-QMs). This method showed broad functional group tolerance and a wide range of substrate scope with good to excellent yield. The excellent protocol exhibits mild reaction conditions with high atom economy. The practicability of the present method was supported by a Gram-scale reaction.}, issn = {0022-3263}, doi = {10.1021/acs.joc.1c00869}, author = {More, Satish G. and Rupanawar, Bapurao D. and Suryavanshi, Gurunath} } @article {47588, title = {Metal-free, Tf2NH-catalyzed 1, 6-conjugate addition of imidazopyridine to para-quinone methides: easy access to C3-functionalized triarylmethane imidazopyridine}, journal = {Tetrahedron}, volume = {101}, year = {2021}, month = {NOV}, pages = {132510}, type = {Article}, abstract = {An inexpensive and commercially available Tf2NH-catalyzed 1,6-conjugate addition of imidazopyridine (IMPY) heterocycles to para-quinone methides (p-QMs) is reported. The present transformation provides a diverse class of C3-functionalized triarylmethanes heterocyclic derivatives of imidazopyridine. These metal-free transformations provided a very broad substrate scope of conjugate addition product with a high yield up to 97\% within a short duration. (C) 2021 Elsevier Ltd. All rights reserved.}, keywords = {1, 6-Conjugate addition, Bronsted acid, C3-functionalization, Imidazopyridine, para-Quinone methide}, issn = {0040-4020}, doi = {10.1016/j.tet.2021.132510}, author = {Khonde, Nilesh S. and Said, Madhukar S. and Sabane, Jagjivan K. and Gajbhiye, Jayant M. and Kumar, Pradeep} } @article {47709, title = {Methyl esters of fungal biomass-derived lipids produced via solid-state fermentation of sugarcane bagasse and assessment as a blend component in diesel fuel.}, journal = {Journal of the American Oil Chemists Society}, volume = {98}, year = {2021}, month = {SEP}, pages = {164-165}, type = {Meeting Abstract}, issn = {0003-021X}, author = {Khot, Mahesh and RaviKumar, Ameeta and Kumar, V. Ravi} } @article {47364, title = {Methylation as a key regulator of Tau aggregation and neuronal health in Alzheimer{\textquoteright}s disease}, journal = {Cell Communication and Signaling}, volume = {19}, year = {2021}, month = {MAY }, pages = {51}, type = {Review}, abstract = {

Neurodegenerative diseases like Alzheimer{\textquoteright}s, Parkinson{\textquoteright}s and Huntington{\textquoteright}s disease involves abnormal aggregation and accumulation of toxic proteins aggregates. Post-translational modifications (PTMs) of the causative proteins play an important role in the etiology of disease as they could either slow down or accelerate the disease progression. Alzheimer disease is associated with the aggregation and accumulation of two major protein aggregates-intracellular neurofibrillary tangles made up of microtubule-associated protein Tau and extracellular Amyloid-beta plaques. Post-translational modifications are important for the regulation of Tau{\textquoteleft}s function but an imbalance in PTMs may lead to abnormal Tau function and aggregation. Tau methylation is one of the important PTM of Tau in its physiological state. However, the methylation signature on Tau lysine changes once it acquires pathological aggregated form. Tau methylation can compete with other PTMs such as acetylation and ubiquitination. The state of PTM at these sites determines the fate of Tau protein in terms of its function and stability. The global methylation in neurons, microglia and astrocytes are involved in multiple cellular functions involving their role in epigenetic regulation of gene expression via DNA methylation. Here, we have discussed the effect of methylation on Tau function in a site-specific manner and their cross-talk with other lysine modifications. We have also elaborated the role of methylation in epigenetic aspects and neurodegenerative conditions associated with the imbalance in methylation metabolism affecting global methylation state of cells.

}, keywords = {Aggregation, Epigenetics, methylation, Methyltransferases, post-translational modifications, Tau}, doi = {10.1186/s12964-021-00732-z}, author = {Balmik, Abhishek Ankur and Chinnathambi, Subashchandrabose} } @article {47337, title = {Micro-computed tomographic analysis of the marginal adaptation of a calcium silicate-based cement to radicular dentin after removal of three different intracanal medicaments - an in vitro study}, journal = {Journal of Conservative Dentistry}, volume = {23}, year = {2021}, month = {FEB}, pages = {598-603}, type = {Article}, abstract = {

Context:\ This study focuses on the marginal adaptation of a calcium silicate-based cement to the root dentin after retrieval of different intracanal medicaments.

Aim:\ This study compared the marginal adaptation of a calcium silicate-based cement to radicular dentin in the apical third of the root canal following the use of three different intracanal medicaments.

Materials and methods:\ Forty single-rooted premolar teeth (n\ = 40) were decoronated 13 mm above the root apices; then, 3 mm of the root tips were resected to standardize the root length. Orthograde cleaning and shaping were done using the rotary files and apical enlargement using peeso reamers. Depending on the intracanal medicament used, the samples were equally divided into four groups: Group 1 - control, Group 2 - Metapex, Group 3 - triple antibiotic paste (TAP), and Group 4 - calcium hydroxide with Propolis. Subsequently, the medicament was removed and a 3 mm apical barrier of BiodentineTM\ was placed and later scanned using an ex vivo micro-computed tomography scanner.

}, doi = {10.4103/JCD.JCD_561_20}, author = {Jain, Ruchika Nirmal and Abraham, Sathish and Karad, Rohini Ramesh and Najan, Harshal Balasaheb and Vaswani, Sneha Dhruvkumar and Torris, Arun} } @article {47065, title = {Microglial remodeling of actin network by Tau oligomers, via G protein-coupled purinergic receptor, P2Y12R-driven chemotaxis}, journal = {Traffic}, volume = {22}, year = {2021}, month = {MAY}, pages = {153-170}, type = {Article}, abstract = {

Alzheimer{\textquoteright}s disease (AD) is associated with age-related neurodegeneration, synaptic deformation and chronic inflammation mediated by microglia and infiltrated macrophages in the brain. Tau oligomers can be released from damaged neurons via various mechanisms such as exosomes, neurotransmitter, membrane leakage etc. Microglia sense the extracellular Tau through several cell-surface receptors and mediate chemotaxis and phagocytosis. The purinergic receptor P2Y12R recently gained interest in neurodegeneration for neuro-glial communication and microglial chemotaxis towards the site of plaque deposition. To understand the effect of extracellular Tau oligomers in microglial migration, the P2Y12R-mediated actin remodeling, reorientation of tubulin network and rate of migration were studied in the presence of ATP. The extracellular Tau species directly interacted with P2Y12R and also induced this purinoceptor expression in microglia. Microglial P2Y12R colocalized with remodeled membrane-associated actin network as a component of migration in response to Tau oligomers. As an inducer of P2Y12R, ATP facilitated the localization of P2Y12R in lamellipodia and filopodia during accelerated microglial migration. The direct interaction of extracellular Tau oligomers with microglial P2Y12R would facilitate the signal transduction in both way, directional chemotaxis and receptor-mediated phagocytosis. These unprecedented findings emphasize that microglia can modulate the membrane-associated actin structure and incorporate P2Y12R to perceive the axis and rate of chemotaxis in Tauopathy.

}, keywords = {actin remodeling, Alzheimer\&apos, chemotaxis, microglia, migration, s disease, Tau Oligomers}, issn = {1398-9219}, doi = {10.1111/tra.12784, Early Access Date = FEB 2021}, author = {Das, Rashmi and Chinnathambi, Subashchandrabose} } @article {47359, title = {Microscopic theory of softness in supercooled liquids}, journal = {Physical Review Letters}, volume = {126}, year = {2021}, month = {MAY }, pages = {208001}, type = {Article}, abstract = {

We introduce a new measure of the structure of a liquid which is the softness of the mean-field potential developed by us earlier. We find that this softness is sensitive to small changes in the structure. Then, we study its correlation with the supercooled liquid dynamics. The study involves a wide range of liquids (fragile, strong, attractive, repulsive, and active) and predicts some universal behaviors such as the softness being linearly proportional to the temperature and inversely proportional to the activation barrier of the dynamics with system dependent proportionality constants. We establish a master equation between the dynamics and the softness parameter and show that, indeed, the dynamics, when scaled by the temperature and system dependent parameters, show a data collapse when plotted against softness. The dynamics of fragile liquids show a strong softness dependence, whereas that of strong liquids show a much weaker softness dependence. We also connect the present study with the earlier studies of softness involving machine learning (ML), thus, providing a theoretical framework for understanding the ML results.

}, issn = {0031-9007}, doi = {10.1103/PhysRevLett.126.208001}, author = {Nandi, Manoj Kumar and Bhattacharyya, Sarika Maitra} } @article {46681, title = {Milder operating parameters for one-step conversion of fructose to levulinic acid over sulfonated H-beta zeolite in aqueous media}, journal = {Environmental Progress \& Sustainable Energy}, volume = {40}, year = {2021}, month = {JAN}, pages = {e13530}, type = {Article}, abstract = {

The sulfonated H-beta zeolite was successfully prepared and used for the synthesis of levulinic acid (LA) fromD-fructose. The catalyst was characterized by powder X-ray diffraction, Fourier transform infrared spectroscopy, scanning electron microscope, N-2 physisorption, NH3-temperature programmed desorption and carbon-hydrogen-nitrogen-sulfur analysis. The total acid amount is increased with increase in sulfur loading, confirmed that the sulfonic acid group (SO3-H) is successfully grafted onto zeolite structure. The various parameters such as different amount of sulfur loading, reaction temperature, time, catalyst loading was studied for selective production of LA. The catalytic activity of sulfonated H-beta (S-beta) zeolite was found to be efficient for synthesis of LA from D-fructose in aqueous media. Maximum LA yield of 43.5 mol\%, low HMF yield (\<1\%) with 98.15\% fructose conversion was obtained with 3\% S-beta catalyst at 160 degrees C for 7 hr. The catalyst was reusable for minimum three times by H2O2 regeneration. This study provides the new zeolitic catalyst for the efficient production of LA at shorter reaction time (7 hr) and low catalyst to substrate ratio (0.7:1).

}, keywords = {conversion, D-fructose, H-beta, HMF, levulinic acid, sulfonated zeolite, yield}, issn = {1944-7442}, doi = {10.1002/ep.13530, Early Access Date = OCT 2020}, author = {Bisen, Swapneel K. and Niphadkar, Prashant S. and Nandanwar, Sachin U. and Simakova, Irina and Bokade, Vijay V.} } @article {47811, title = {Milder operating parameters for one-step conversion of fructose to levulinic acid over sulfonated H-β zeolite in aqueous media}, journal = {Environmental Progress \& Sustainable Energy}, volume = {40}, year = {2021}, month = {FEB}, pages = {e13530}, type = {Article}, abstract = {Abstract The sulfonated H-β zeolite was successfully prepared and used for the synthesis of levulinic acid (LA) from D-fructose. The catalyst was characterized by powder X-ray diffraction, Fourier transform infrared spectroscopy, scanning electron microscope, N2 physisorption, NH3-temperature programmed desorption and carbon{\textendash}hydrogen{\textendash}nitrogen{\textendash}sulfur analysis. The total acid amount is increased with increase in sulfur loading, confirmed that the sulfonic acid group (SO3-H) is successfully grafted onto zeolite structure. The various parameters such as different amount of sulfur loading, reaction temperature, time, catalyst loading was studied for selective production of LA. The catalytic activity of sulfonated H-β (S-β) zeolite was found to be efficient for synthesis of LA from D-fructose in aqueous media. Maximum LA yield of 43.5 mol\%, low HMF yield (<1\%) with 98.15\% fructose conversion was obtained with 3\% S-β catalyst at 160{\textdegree}C for 7 hr. The catalyst was reusable for minimum three times by H2O2 regeneration. This study provides the new zeolitic catalyst for the efficient production of LA at shorter reaction time (7 hr) and low catalyst to substrate ratio (0.7:1).}, keywords = {conversion, D-fructose, H-β, HMF, levulinic acid, sulfonated zeolite, yield}, doi = {10.1002/ep.13530}, url = {https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/ep.13530}, author = {Bisen, Swapneel K. and Niphadkar, Prashant S. and Nandanwar, Sachin U. and Simakova, Irina and Bokade, Vijay V.} } @article {47070, title = {Molecular characterization of the beta(2)-like octopamine receptor of helicoverpa armigera}, journal = {Journal of Membrane Biology}, volume = {254}, year = {2021}, month = {JUN}, type = {Article}, abstract = {

Helicoverpa armigera is a devastating polyphagous and cosmopolitan crop pest. There are reports of this insect being resistant to a variety of pesticides raising concern worldwide. The Octopamine (OA) binding beta(2)-like receptor (OAR), a GPCR, is widely distributed in the nervous system of the insect and plays essential roles in the physiology and development and thus is an important target for insecticides. Yet, the molecular characterization of the H. armigera OAR (HarmOAR) and rational design of compounds based on this receptor is lacking. As a first step, we performed multiple sequence alignment of all insect OARs, which revealed that the sequences contained all conserved class A GPCR motifs. Phylogenetic studies showed clade-specific variations in the protein sequences primarily arising owing to differences in the ICL3 loop region. Further, a structural model of HarmOAR was built using the inactive human beta(2)AR as a template. 0.9 mu s atomistic simulations revealed conserved inter helical contacts and water molecules of HarmOAR. The detailed binding of octopamine was studied using molecular docking and 0.3 mu s atomistic simulations. Twenty-two insecticides active against octopamine receptors of other insects were compiled and docked to HarmOAR followed by rescoring with binding free energies to prioritize them for H. armigera. Our study suggests alpha-terpineol to be a good candidate as an insecticide or insect repellent for Helicoverpa armigera.

}, keywords = {docking, Helicoverpa armigera, Insecticides, molecular dynamics, Octopamine receptor, Phylogeny}, issn = {0022-2631}, doi = {10.1007/s00232-021-00172-3, Early Access Date = FEB 2021}, author = {Gujar, Nidhi and Nikte, V, Siddhanta and Joshi, Rakesh S. and Joshi, Manali} } @article {47032, title = {Molecular insights of fungal endophyte co-inoculation with Trichoderma viride for the augmentation of forskolin biosynthesis in Coleus forskohlii}, journal = {Phytochemistry}, volume = {184}, year = {2021}, month = {APR}, pages = {112654}, type = {Article}, abstract = {

To understand the compatibility of three native endophytic fungi Phialemoniopsis cornearis (SF1), Macrophomina pseudophaseolina (SF2) and Fusarium redolens (RF1) with Trichoderma viride (TV1) on Coleus forskohlii in enhancing plant growth and forskolin content, field experiments were conducted. Co-inoculation of RF1+TV1 showed significant improvement in plant growth (52\%), root biomass (67\%), and in planter forskolin content (94\%), followed by treatment with SF2+TV1 and SF1+TV1. qRT-PCR was carried out to quantify expression of five key forskolin biosynthetic pathway genes (CfTPS2, CfTPS3, CfTPS4, CfCYP76AH15, and CfACT1-8) in RF1+TV1 treated C. forskohlii plants. Elevated expression of CfTPS2, CfTPS4, CfCYP76AH15 and CfACT1-8 genes was observed with RF1+TV1 combination as compared to uninoculated C. forskohlii plants. Besides, RF1+TV1 treatment considerably reduced the severity of nematode infection of C. forskohlii plants under field conditions. Thus, congruent properties of F. redolens (RF1) were witnessed with co-inoculation of T. viride (TV1) under field conditions which resulted in enhanced forskolin content, root biomass, and reduced nematode infections in C. forskohlii. Overall, this approach could be an economical and sustainable step towards cultivation of commercially important medicinal plants.

}, keywords = {Co-inoculation, Coleus forskohlii, endophytes, Forskolin, Lamiaceae, Trichoderma viride}, issn = {0031-9422}, doi = {10.1016/j.phytochem.2021.112654}, author = {Mastan, Anthati and Rane, Digeshwar and Dastager, Syed G. and Babu, C. S. Vivek} } @article {47354, title = {Molecular interplay at the membrane and impact on cellular physiology}, journal = {Journal of Membrane Biology}, volume = {254}, year = {2021}, month = {JUN}, pages = {239-242}, type = {Editorial Material}, issn = {0022-2631}, doi = {10.1007/s00232-021-00183-0, Early Access Date = MAY 2021}, author = {Pucadyil, Thomas and Kulkarni, Kiran and Sengupta, Durba} } @article {47095, title = {Molecular investigation of glycated insulin-induced insulin resistance via insulin signaling and AGE-RAGE axis}, journal = {Biochimica ET Biophysica Acta-Molecular Basis of Disease}, volume = {1867}, year = {2021}, month = {FEB }, pages = {166029}, type = {Article}, abstract = {

Hyperglycemic condition in diabetes promotes glycation of various plasma proteins including insulin. Glycation of insulin has been reported to reduce its biological activity. Reduced biological activity of glycated insulin could be either due to reduced affinity for the insulin receptor and impaired insulin signaling, or it can act as a ligand for the receptor for advanced glycation end products (RAGE) and activates oxidative stress and pro-inflammatory pathways leading to insulin resistance. This study investigates the effect of glycated insulin on both insulin and RAGE signaling. Glycated insulin treatment to Chinese hamster ovary (CHO-IR-GLUT4) cells stably expressing insulin receptor (IR) and glucose transporter fused with a green fluorescent protein (GLUT4-GFP) resulted in the impairment of insulin signaling, as the phosphorylation of IR and AKT significantly reduced, which affected GLUT4 translocation and glucose uptake. Moreover, it also activated RAGE signaling as observed by increased expression of NADPH oxidase accompanied by an increase in reactive oxygen species (ROS). Immunofluorescence study indicated the translocation of NF-kappa B to the nucleus upon treatment of glycated insulin. This was associated with increased RAGE expression, Caspase 3, and cell death. Downregulation of RAGE with the losartan treatment restored the impaired insulin signaling and glucose uptake. Additionally, in silico study demonstrated that glycated insulin has reduced binding affinity to insulin receptor and increased binding affinity to RAGE. Overall, this study demonstrates the role of glycated insulin in exacerbating insulin resistance by impairing insulin signaling as well as stimulating AGE-RAGE signaling.

}, keywords = {AGE, Diabetes, Glycation, Hyperglycemia, insulin, RAGE}, issn = {0925-4439}, doi = {10.1016/j.bbadis.2020.166029}, author = {Walke, Prachi B. and Bansode, Sneha B. and More, Nikita P. and Chaurasiya, Arvindkumar H. and Joshi, Rakesh S. and Kulkarni, Mahesh J.} } @article {47619, title = {Molecularly engineered graphene oxide anchored metal organic assembly: an active site economic bi-functional electrocatalyst}, journal = {FlatChem}, volume = {29}, year = {2021}, month = {SEP}, pages = {100269}, type = {Article}, abstract = {Low-temperature fuel cells are the most promising sustainable energy technology as they use hydrogen, an environmentally clean fuel. However, the sluggish kinetics of oxygen electrochemistry, a chronic issue, is holding them from commercialization. Herein, we address this issue through a molecular level design of a Graphene oxide anchored Metal Organic Molecular Assembly (G-MOMA) based catalyst. This non-precious metal catalyst consists of Ni and Fe ions ligated by graphene oxide supported terpyridine, a unique molecular assembly design that maximizes the utilization of active metal centers. This G-MOMA catalyst brings down an over potential (240 mV) for oxygen evolution reaction (OER) as close as that of the bench mark catalyst Ru/C with an impressive Tafel slope of 58 mV/dec and a cyclic stability of >30,000 cycles. G-MOMA excels in oxygen reduction reaction (ORR) too with an onset at 0.88 V (vs RHE). The remarkably stable G-MOMA catalyst surprises with an excellent bi-functionality towards both OER and ORR with an overall potential difference of mere 0.77 V, which is 180 mV and 70 mV lesser than the standard Pt/C and Ru/C catalysts, respectively. The G-MOMA catalyst is well in the activity range of the state-of-art bi-functional catalysts and yet cheaper by many folds.}, keywords = {Bi-functional electrocatalyst, graphene oxide, Metal organic molecular assembly, Oxygen Evolution Reaction, oxygen reduction reaction, terpyridine}, issn = {2452-2627}, doi = {10.1016/j.flatc.2021.100269}, author = {Jhajharia, Suman Kumari and Selvaraj, Kaliaperumal} } @article {47717, title = {MoS2 and CdMoS4 nanostructure-based UV light photodetectors}, journal = {Nanoscale Advances}, volume = {3}, year = {2021}, month = {AUG}, pages = {4799-4803}, type = {Article}, abstract = {We have developed MoS2 nanosheets and CdMoS4 hierarchical nanostructures based on a UV light photodetector. The surface morphologies of the as-prepared samples were investigated via field emission scanning electron microscopy (FESEM) and transmission electron microscopy (TEM). The performance parameters for the present photodetectors are investigated under the illumination of UV light having a wavelength of similar to 385 nm. Upon the illumination of UV light, the CdMoS4-based photodetector device showed a better response to UV light compared to the MoS2 device in terms of photoresponsivity, response time (similar to 72 s) and recovery time (similar to 94 s). Our results reveal that CdMoS4 hierarchical nanostructures are practical for enhancing the device performance.}, issn = {2516-0230}, doi = {10.1039/d1na00326g}, author = {Pawar, Mahendra S. and Kadam, Sunil R. and Kale, Bharat B. and Late, Dattatray J.} } @article {47342, title = {MoSx surface-modified, hybrid core-shell structured LiFePO4 cathode for superior Li-ion battery applications}, journal = {Journal of Alloys and Compounds}, volume = {872}, year = {2021}, month = {AUG}, pages = {159718}, type = {Article}, abstract = {

A hybrid core-shell cathode, composed of MoSx shell and carbon-coated lithium iron phosphate core (MoSx@cLiFePO(4) or MoSx@c-LFP) is obtained by the post-annealing of a thermally decomposable ammonium thiomolybdate and commercial carbon-coated LiFePO4 (c-LFP) powder. The specific capacity of the commercially available amorphous carbon-coated LFP (c-LFP) is typically around 120-160 mAhg(-1), which is usually lower than the theoretical values similar to 170 mAhg(-1) due to the limited Li+ phase-boundary diffusion and low electrical conductivity. In the present investigation, we report that the specific capacity of surfacemodified (similar to 1.2 wt\% of layered MoSx) c-LFP (MoSx@c-LFP) material can reach as high as similar to 228 mAhg(-1) delivering high gravimetric energy density similar to 750-770 Whkg(-1). The excess capacity can be attributed to the partial Li-ions intercalated/de-intercalated through the MoSx layers within a specific potential range (2.0-3.8 V). MoSx coating helps increase the c-LFP surface{\textquoteright}s stability by forming strong covalent bonding and is believed to enhance the electronic conduction by reducing the interparticle contact. During charge and discharge the hysteresis is substantially reduced by MoSx coating. The approach may open up a universal route to increase the cathode capacity, potentially attractive for further Li-ion battery research and industrial applications. (C) 2021 Elsevier B.V. All rights reserved.

}, keywords = {Ammonium thiomolybdate, Coulombic efficiency, Hybrid core-shell cathode, hysteresis, MoSx}, issn = {0925-8388}, doi = {10.1016/j.jallcom.2021.159718}, author = {Hu, Lung-Hao and Kumar, Pushpendra} } @article {47074, title = {Multiple-parallel-protease digestion coupled with high-resolution mass spectrometry: an approach towards comprehensive peptide mapping of therapeutic mAbs}, journal = {Journal of Proteomics}, volume = {232}, year = {2021}, month = {FEB}, pages = {104053}, type = {Article}, abstract = {

Therapeutic monoclonal antibodies (mAbs) are structurally large and complex molecules. To be safe and efficacious, a biosimilar mAb must show high similarity to its reference product in Critical Quality Attributes (CQA). mAbs are highly sensitive to protein expression, production, manufacturing, supply chain, and storage conditions. All these factors make biosimilar mAbs intrinsically susceptible for variability during production. Accordingly, several lots of references and tests are required to establish the biosimilarity of a test mAb. The primary structure is a CQA of a mAb affecting its safety and efficacy. Here, we apply peptide mapping as an analytical method to decipher the primary structure and associated modifications for a quick quality assessment of TrastuzumAb and RituximAb innovator and biosimilar. A multiple-parallel-protease digestion strategy followed by high-resolution mass spectrometric analysis consistently achieved 100\% sequence coverage along with reliable detection of post-translational modifications. Additionally, the use of supporting methods such as intact mass analysis and circular dichroism helped us to decipher the primary and higher order structures of these mAbs. We identify discernible variations in the profile of the innovator and biosimilar mAbs and validate the method for quick yet deep comparability analysis of the primary structure of biosimilar mAbs sold in the market. Significance: Peptide mapping using bottom-up approach is one of the most common methods for the characterization of therapeutic monoclonal antibodies. Herein, we describe a multi-parallel-protease digestion strategy using a combination of five different proteases followed by high-resolution mass spectrometric analysis with TrastuzumAb and RituximAb as an example. This resulted in a comprehensive identification of peptides with increased reliability and identification of different PTMs. Additional supporting orthogonal methods like intact mass and higher-order structure analysis helped evaluate broader conformational properties.

}, keywords = {LC-MS/MS, PTM, RituximAb, Therapeutic monoclonal antibodies, TrastuzumAb}, issn = {1874-3919}, doi = {10.1016/j.jprot.2020.104053}, author = {Pradhan, Gauri and Sneha, J. M. and Sonwane, Babasaheb P. and Santhakumari, B. and Rao, Alka and Kulkarni, Mahesh J.} } @article {47615, title = {Multi-step synthesis of miltefosine: integration of flow chemistry with continuous mechanochemistry}, journal = {Chemistry-A European Journal}, volume = {27}, year = {2021}, month = {DEC }, pages = {17695-17699}, type = {Article}, abstract = {Herein we report for the first time, an advanced continuous flow synthesis of the blockbuster Leishmaniasis drug miltefosine from simple starting materials by a sequence involving four steps of chemical transformation including a continuous mechanochemical step. First three reaction steps were performed in simple tubular reactors in a telescopic mode, while in the last step the product precipitated from the 3(rd) step was used for a continuous mechanochemical synthesis of miltefosine. When compared to a typical batch protocol that takes 15 h, miltefosine was obtained in 58 \% overall yield in flow synthesis mode at the laboratory scale in a total residence time 34 min at synthesis rate of 10 g/hr, which is sufficient to treat 4800 patients per day.}, keywords = {continuous flow, continuous mechanochemistry, miltefosine, multistep synthesis, reactive intermediates}, issn = {0947-6539}, doi = {10.1002/chem.202103499}, author = {Patil, Niteen B. and Atapalkar, Ranjit S. and Chavan, Subhash P. and Kulkarni, Amol A.} } @article {47054, title = {Mycology and mycotechnology on postal stamps}, journal = {Current Science}, volume = {120}, year = {2021}, month = {FEB}, pages = {628-636}, type = {Article}, abstract = {

Mycology, the study of fungal biology, and philately, the study of postage stamps, are rarely connected, as they are very different activities. However, philatelic mycology can raise awareness of the facets of fungi which contribute significantly to human welfare. Fungi are photogenic and exhibit physiological wonders such as luminescence. They are important in biotechnology for their secondary metabolites. So, stamps depicting fungi signal the recognition of problems and prospects of prosperity posed by fungi in nutrition and health, agriculture, engineering, industry and ecology. Many countries have issued thousands of stamps on fungi. India with a rich heritage of fungal diversity lags in this respect. This article hopes to inspire action by celebrating the beauty and significance of fungi in the art of philately.

}, keywords = {mycology, mycophilately, Mycotechnology, photogenic appeal, postal stamps}, issn = {0011-3891}, doi = {10.18520/cs/v120/i4/628-636}, author = {Ghormade, Vandana and Pathan, Ejaj and Jyoti, Jeevan and Vartak, Ajit and Deshpande, Mukund} } @article {47104, title = {Myristic acid derived sophorolipid: efficient synthesis and enhanced antibacterial activity}, journal = {ACS Omega}, volume = {6}, year = {2021}, month = {JAN}, pages = {1273-1279}, type = {Article}, abstract = {

Microbial glycolipids are one of the most interesting alternatives to chemical-based surfactants as they exhibit improved biodegradability and less toxicity. However, their potential has been limited because of specificity of the yeast toward fatty acids having a carbon 16 or carbon 18 chain. This study focuses on sophorolipid (SL) production by the yeast Starmerella bombicola using myristic acid, a medium-chain carbon-14 fatty acid that has not been used as a substrate for SL production. The production was optimized for inoculum size and lipophilic substrate concentration. Furthermore, we also studied the effect of medium-chain fatty acid on yeast cell growth and optimized the process for excellent yield. The myristic acid SL (MASL) so synthesized consisted of mono- and diacetylated forms with preferential glycosylation at the methyl end group, as determined by high-resolution mass spectrometry. Individual congeners of the crude mixture were separated using dry column chromatography and then structurally characterized by mass spectrometry. The synthesized MASL was also shown to have promising surface tension, lowering abilities with a low CMC of 14 mg/L. The SL derived from myristic acid exhibited superior antibacterial activity as compared to SL derived from oleic acid. MASL was also found to be more potent against Gram-positive organisms as compared to Gram-negative organisms. This work, therefore, demonstrates successful synthesis of myristic acid-derived SL and its superior antibacterial activity, establishing a promising future for this biosurfactant.

}, issn = {2470-1343}, doi = {10.1021/acsomega.0c04683}, author = {Abhyankar, Isha and Sevi, Ganesh and Prabhune, Asmita A. and Nisal, Anuya and Bayatigeri, Santhakumari} } @article {48236, title = {Machine learning-based approach to determine infection status in recipients of BBV152 (Covaxin) whole-virion inactivated SARS-CoV-2 vaccine for serological surveys}, journal = {Computers in Biology and Medicine}, volume = {146}, year = {2022}, month = {JUL}, pages = {105419}, type = {Article}, abstract = {

Data science has been an invaluable part of the COVID-19 pandemic response with multiple applications, ranging from tracking viral evolution to understanding the vaccine effectiveness. Asymptomatic breakthrough infections have been a major problem in assessing vaccine effectiveness in populations globally. Serological discrimination of vaccine response from infection has so far been limited to Spike protein vaccines since whole virion vaccines generate antibodies against all the viral proteins. Here, we show how a statistical and machine learning (ML) based approach can be used to discriminate between SARS-CoV-2 infection and immune response to an inactivated whole virion vaccine (BBV152, Covaxin). For this, we assessed serial data on antibodies against Spike and Nucleocapsid antigens, along with age, sex, number of doses taken, and days since last dose, for 1823 Covaxin recipients. An ensemble ML model, incorporating a consensus clustering approach alongside the support vector machine model, was built on 1063 samples where reliable qualifying data existed, and then applied to the entire dataset. Of 1448 self-reported negative subjects, our ensemble ML model classified 724 to be infected. For method validation, we determined the relative ability of a random subset of samples to neutralize Delta versus wild-type strain using a surrogate neutralization assay. We worked on the premise that antibodies generated by a whole virion vaccine would neutralize wild type more efficiently than delta strain. In 100 of 156 samples, where ML prediction differed from self-reported uninfected status, neutralization against Delta strain was more effective, indicating infection. We found 71.8\% subjects predicted to be infected during the surge, which is concordant with the percentage of sequences classified as Delta (75.6\%-80.2\%) over the same period. Our approach will help in real-world vaccine effectiveness assessments where whole virion vaccines are commonly used.

}, keywords = {BBV152, Covaxin, COVID-19, Ensemble methods, Infection, machine learning, SARS-CoV-2}, issn = {0010-4825}, doi = {10.1016/j.compbiomed.2022.105419}, author = {Singh, Prateek and Ujjainiya, Rajat and Prakash, Satyartha and Naushin, Salwa and Sardana, Viren and Bhatheja, Nitin and Singh, Ajay Pratap and Barman, Joydeb and Kumar, Kartik and Gayali, Saurabh and Khan, Raju and Rawat, Birendra Singh and Tallapaka, Karthik Bharadwaj and Anumalla, Mahesh and Lahiri, Amit and Kar, Susanta and Bhosale, Vivek and Srivastava, Mrigank and Mugale, Madhav Nilakanth and Pandey, C. P. and Khan, Shaziya and Katiyar, Shivani and Raj, Desh and Ishteyaque, Sharmeen and Khanka, Sonu and Rani, Ankita and Promila and Sharma, Jyotsna and Seth, Anuradha and Dutta, Mukul and Saurabh, Nishant and Veerapandian, Murugan and Venkatachalam, Ganesh and Bansal, Deepak and Gupta, Dinesh and Halami, Prakash M. and Peddha, Muthukumar Serva and Veeranna, Ravindra P. and Pal, Anirban and Singh, Ranvijay Kumar and Anandasadagopan, Suresh Kumar and Karuppanan, Parimala and Rahman, Syed Nasar and Selvakumar, Gopika and Venkatesan, Subramanian and Karmakar, Malay Kumar and Sardana, Harish Kumar and Kothari, Anamika and Parihar, Devendra Singh and Thakur, Anupma and Saifi, Anas and Gupta, Naman and Singh, Yogita and Reddu, Ritu and Gautam, Rizul and Mishra, Anuj and Mishra, Avinash and Gogeri, Iranna and Rayasam, Geethavani and Padwad, Yogendra and Patial, Vikram and Hallan, Vipin and Singh, Damanpreet and Tirpude, Narendra and Chakrabarti, Partha and Maity, Sujay Krishna and Ganguly, Dipyaman and Sistla, Ramakrishna and Balthu, Narender Kumar and Kumar, Kiran A. and Ranjith, Siva and Kumar, B. Vijay and Jamwal, Piyush Singh and Wali, Anshu and Ahmed, Sajad and Chouhan, Rekha and Gandhi, Sumit G. and Sharma, Nancy and Rai, Garima and Irshad, Faisal and Jamwal, Vijay Lakshmi and Paddar, Masroor Ahmad and Khan, Sameer Ullah and Malik, Fayaz and Ghosh, Debashish and Thakkar, Ghanshyam and Barik, S. K. and Tripathi, Prabhanshu and Satija, Yatendra Kumar and Mohanty, Sneha and Khan, Md Tauseef and Subudhi, Umakanta and Sen, Pradip and Kumar, Rashmi and Bhardwaj, Anshu and Gupta, Pawan and Sharma, Deepak and Tuli, Amit and Chaudhuri, Saumya Ray and Krishnamurthi, Srinivasan and Prakash, L. and Rao, V. Ch and Singh, B. N. and Chaurasiya, Arvindkumar and Chaurasiya, Meera and Bhadange, Mayuri and Likhitkar, Bhagyashree and Mohite, Sharada and Patil, Yogita and Kulkarni, Mahesh and Joshi, Rakesh and Pandya, Vaibhav and Mahajan, Sachin and Patil, Amita and Samson, Rachel and Vare, Tejas and Dharne, Mahesh and Giri, Ashok and Mahajan, Sachin and Paranjape, Shilpa and Sastry, G. Narahari and Kalita, Jatin and Phukan, Tridip and Manna, Prasenjit and Romi, Wahengbam and Bharali, Pankaj and Ozah, Dibyajyoti and Sahu, RaviKumar and Dutta, Prachurjya and Singh, Moirangthem Goutam and Gogoi, Gayatri and Tapadar, Yasmin Begam and Babu, Elapavalooru V. S. S. K. and Sukumaran, Rajeev K. and Nair, Aishwarya R. and Puthiyamadam, Anoop and Valappil, Prajeesh Kooloth and Prasannakumari, Adrash Velayudhan Pillai and Chodankar, Kalpana and Damare, Samir and Agrawal, Ved Varun and Chaudhary, Kumardeep and Agrawal, Anurag and Sengupta, Shantanu and Dash, Debasis} } @article {48085, title = {Magnetostriction studies on transition metal substituted cobalt ferrite}, journal = {Journal of the Indian Chemical Society}, volume = {99}, year = {2022}, month = {AUG}, pages = {100599}, type = {Article}, abstract = {

Structural, magnetic and microstructural properties of transition metal (TM) substituted cobalt ferrite Co0.9TM0.1Fe2O4 (where TM = Ti, Cr, Mn, Ni and Cu and Zn) were investigated. The present study shows marked dependence of the magnetostriction on the concentration of the substituted transition metal ions for Cobalt in CoFe2O4. The magnetic characteristics of the prepared compositions such as coercivity, anisotropy constant and saturation magnetization changed significantly on transition metal substitution. The present study shows the way to tune the anisotropy of cobalt ferrite by effective substitution of other transition metal ions for Co which subsequently affects the stress sensing performance by changing the slope of the magnetostriction curve. Apart from the magnetic properties the microstructure can also be effectively modified by substitution of other transition metal ions. Only 10\% substitution of cobalt showed drastic influence on magnetostriction and slope of magnetostriction curve. The composition with 10\% nickel Co0.9Ni0.1Fe2O4 exhibited maximum slope for the magnetostriction curve of -53.7 ppm/Oe, along with reasonably high magnitude of strain of 186 ppm making it a suitable for exploring stress sensing applications.

}, keywords = {Ferrite, Magnetoelastic, Magnetostriction, oxide, stress sensing}, issn = {0019-4522}, doi = {10.1016/j.jics.2022.100599}, author = {Bhame, D. Shekhar and Bhapkar, Abhishek and Shirolkar, Mandar M. and Joy, Pattayil A.} } @article {48357, title = {Maltooligosaccharide forming amylases and their applications in food and pharma industry}, journal = {Journal of Food Science and Technology-Mysore}, volume = {59}, year = {2022}, month = {OCT}, pages = {3733-3744}, type = {Review}, abstract = {

Oligosaccharides are low molecular weight carbohydrates with a wide range of health benefits due to their excellent bio-preservative and prebiotic properties. The popularity of functional oligosaccharides among modern consumers has resulted in impressive market demand. Organoleptic and prebiotic properties of starch-derived oligosaccharides are advantageous to food quality and health. The extensive health benefits of oligosaccharides offered their applications in the food, pharmaceuticals, and cosmetic industry. Maltooligosaccharides and isomaltooligosaccharides comprise 2-10 glucose units linked by alpha-1-4 and alpha-1-6 glycoside bonds, respectively. Conventional biocatalyst-based oligosaccharides processes are often multi-steps, consisting of starch gelatinization, hydrolysis and transglycosylation. With higher production costs and processing times, the current demand cannot meet on a large-scale production. As a result, innovative and efficient production technology for oligosaccharides synthesis holds paramount importance. Malto-oligosaccharide forming amylase (EC 3.2.1.133) is one of the key enzymes with a dual catalytic function used to produce oligosaccharides. Interestingly, Malto-oligosaccharide forming amylase catalyzes glycosidic bond for its transglycosylation to its inheritance hydrolysis and alternative biocatalyst to the multistep technology. Genetic engineering and reaction optimization enhances the production of oligosaccharides. The development of innovative and cost-effective technologies at competitive prices becomes a national priority.

}, keywords = {Glycosyl hydrolases, Isomaltooligosaccharides, Maltooligosaccharide, Maltooligosaccharide forming amylase, Transglycosylation}, issn = {0022-1155}, doi = {10.1007/s13197-021-05262-7}, author = {Shinde, Vidhya K. and Vamkudoth, Koteswara Rao} } @article {47999, title = {Manganese-catalyzed C(sp(2))-H alkylation of indolines and arenes with unactivated alkyl bromides}, journal = {Chemistry-an Asian Journal}, volume = {17}, year = {2022}, month = {MAY}, pages = {e202200103}, type = {Article}, abstract = {

Selective C(sp(2))-H bond alkylation of indoline, carbazole and (2-pyridinyl)arenes with unactivated alkyl bromides is achieved using MnBr2 catalyst in the absence of an external ligand. The alkylation uses a simple LiHMDS base and avoids the necessity of Grignard reagent, unlike other Mn-catalyzed C-H functionalization. This reaction proceeded either through a five- or a less-favored six-membered metallacycle, and tolerated diverse functionalities, including alkenyl, alkynyl, silyl, aryl ether, pyrrolyl, indolyl, carbazolyl and alkyl bearing fatty alcohol and polycyclic-steroid moieties. Alkylation follows a single electron transfer (SET) pathway involving 1e oxidative addition of alkyl bromide and a rate-limiting C-H metalation.

}, keywords = {Alkylation, C-H activation, indoline, ligand-free, manganese}, issn = {1861-4728}, doi = {10.1002/asia.202200103}, author = {Verma, Suryadev K. and Punji, Benudhar} } @article {48084, title = {Mapping the finite-temperature behavior of conformations to their potential energy barriers: case studies on Si6B and Si5B clusters}, journal = {ACS Omega}, volume = {7}, year = {2022}, month = {FEB }, pages = {6167-6173}, type = {Article}, abstract = {

Dynamical simulations of molecules and materials have been the route to understand the rearrangement of atoms within them at different temperatures. Born-Oppenheimer molecular dynamical simulations have further helped to comprehend the reaction dynamics at various finite temperatures. We take a case study of Si6B and Si5B clusters and demonstrate that their finite-temperature behavior is rather mapped to the potential energy surface. The study further brings forth the fact that an accurate description of the dynamics is rather coupled with the accuracy of the method in defining the potential energy surface. A more precise potential energy surface generated through the coupled cluster method is finally used to identify the most accurate description of the potential energy surface and the interconnected finite-temperature behavior.

}, issn = {2470-1343}, doi = {10.1021/acsomega.1c06654}, author = {Maneri, Asma H. and Singh, Chandrodai Pratap and Kumar, Ravi and Maibam, Ashakiran and Krishnamurty, Sailaja} } @article {47810, title = {Mathematical model of the multi-amino acid multi-transporter system predicts uptake flux in CHO cells}, journal = {Journal of Biotechnology}, volume = {344}, year = {2022}, month = {JAN}, pages = {40-49}, type = {Article}, abstract = {Supply and uptake of amino acids is of great importance to mammalian cell culture processes. Mammalian cells such as Chinese hamster ovary (CHO) cells express several amino acid (AA) transporters including uniporters and exchangers. Each transporter transports multiple AAs, making prediction of the effect of changed medium composition or transporter levels on individual AA transport rate challenging. A general kinetic model for such combinatorial amino acid transport, and a simplified analytical expression for the uptake rate as a function of amino acid concentrations and transporter levels is presented. From this general model, a CHO cell-specific AA transport model, to our knowledge the first such network model for any cell type, is constructed. The model is validated by its prediction of reported uptake flux and dependencies from experiments that were not used in model construction or parameter estimation. The model defines theoretical conditions for synergistic/repressive effect on the uptake rates of other AAs upon external addition of one AA. The ability of the CHO-specific model to predict amino acid interdependencies experimentally observed in other mammalian cell types suggests its robustness. This model will help formulate testable hypotheses of the effect of process changes on AA initial uptake, and serve as the AA transport component of kinetic models for cellular metabolism.}, keywords = {Amino acid transport, CHO cell, Exchanger, mathematical model, Multiple transporters}, issn = {0168-1656}, doi = {10.1016/j.jbiotec.2021.12.003}, author = {Sreejan, Ashley and Gadgil, Mugdha and Gadgil, Chetan J.} } @article {47099, title = {Mechanics of soft polymeric materials using a fractal viscoelastic model}, journal = {Mechanics of Time-Dependent Materials}, volume = {26}, year = {2022}, month = {JUN}, type = {Article}, abstract = {

Soft materials are known for their plethora of biomedical applications, intricate structure-property correlation and nonlinear mechanical response. Multiple length-time scale phenomena and hierarchical structure results in their nonlinearity. Phenomenological and continuum mechanical models have been developed to predict their mechanics, which have mostly been very material-specific with inability to predict the mechanics of different types of soft materials simultaneously. This shortcoming has been addressed in the present work, wherein a generic nonlinear viscoelastic model has been proposed to predict the mechanical response of hydrogels, sponges, and xerogels. A fractal derivative viscoelastic model is proposed considering a fractal Maxwell model in parallel with a nonlinear spring. In particular, this model is chosen to qualitatively mimic the material nonlinearity inherent in soft materials. The fractal dashpot in combination with the nonlinear spring accounts for the power law time-dependent rheology of generic soft materials. These two different aspects in the form of nonlinear stiffness and non-Newtonian rheology account for mechanics of most soft materials. The present model is shown to fit well the existing literature results for mechanical response of a multitude of soft material classes with different test conditions and loading rates, which is one of the salient features of the model, apart from its simplistic mathematical framework. Further, a parametric study is reported on the mechanics of nanocellulose loaded poly(vinyl alcohol) xerogel. The model predictions are observed to be in conjunction with the experimental observations.

}, keywords = {Mechanics, Nonlinear, Polymeric composites, Soft materials, viscoelastic}, issn = {1385-2000}, doi = {10.1007/s11043-021-09486-0}, author = {Pramanik, R. and Soni, F. and Shanmuganathan, K. and Arockiarajan, A.} } @article {48202, title = {Mechanistic insight into differential interactions of iron oxide nanoparticles with native, glycated albumin and their effect on erythrocytes parameters}, journal = {International Journal of Biological Macromolecules}, volume = {212}, year = {2022}, month = {JUL }, pages = {232-247}, type = {Article}, abstract = {

Nanoparticles and protein bioconjugates have been studied for multiple biomedical applications. We sought to investigate the interaction and structural modifications of bovine serum albumin (BSA) with iron oxide nanoparticles (IONPs). The IONPs were green synthesized using E. crassipes aqueous leaf extract following characterization using transmission electron microscopy, energy dispersive X-ray analysis and X-ray diffraction. Two different concentrations of native/glycated albumin (0.5 and 1.5 mg/ml) with IONPs were allowed to interact for 1 h at 37 degrees C. Glycation markers, protein modification markers, cellular antioxidant, and hemolysis studies showed structural modifications and conformational changes in albumin due to the presence of IONPs. UV-visible absorbance resulted in hyperchromic and bathochromic effects of IONPs-BSA conjugates. Fluorescence measurements of tyrosine, tryptophan, advanced glycated end products, and ANS binding assay were promising and quenching effects proved IONPs-BSA conjugate formation. In FTIR of BSA-IONPs, transmittance was increased in amide A and B bands while decreased in amide I and II bands. In summary, native PAGE, HPLC, and FTIR analysis displayed a differential behaviour of IONPs with native and glycated BSA. These results provided an understanding of the interaction and structural modifications of glycated and native BSA which may provide fundamental repercussions in future studies.

}, keywords = {Albumin, Glycation, iron oxide nanoparticles}, issn = {0141-8130}, doi = {10.1016/j.ijbiomac.2022.05.106}, author = {Nisar, Akib and Ajabia, Devangi K. and Agrawal, Sanskruthi B. and Varma, Sanjana and Chaudhari, Bhushan P. and Tupe, Rashmi S.} } @article {48048, title = {Mechanistic insight the visible light driven hydrogen generation by plasmonic Au-Cu alloy mounted on TiO2 @B-doped g-C3N4 heterojunction photocatalyst}, journal = {Journal of Alloys and Compounds}, volume = {909}, year = {2022}, month = {JUL}, pages = {164754}, type = {Article}, abstract = {

Designing of two dimensional surfaces and interfaces with light-active materials has been established as a versatile approach to increase their photocatalytic activity. In the present work, n-type anatase TiO2 coupled with p-type B-doped g-C3N4 nanosheet (BCN) were fabricated and Au-Cu nanoalloy with varying atomic ratio were deposited on the p-n heterojunction. The incorporation of Au-Cu on the interface of the dyad enhances light absorption over broad regime, charge separation, and migration. Au-Cu with 1:1 ratio (with an average particle size of 1.2 nm) loaded p-n hetrojunction (TBCAC-1:1) shows excellent photocurrent enhancement (approximately 4.4-folds) in the cathodic direction as compared to their monometallic plasmonic counterpart. Additionally, the catalyst shows photocurrent at zero biased potential as well as lower onset potential as compared to the other alloy. TBCAC-1:1 photocatalyst could able to produce 2150 mu mol h(-1)g(-1) of hydrogen, which is (approximately 3-folds) as compared to their monometallic counterparts. The hydrogen evolution process for Au-Cu (1:1) system was found to be governed by the charge distribution which dictates the binding preference of the Au and Cu sites leading to the water splitting as investigated by DFT calculation. The excellent hydrogen generation by the photocatalyst links to the synergistic effect between Au and Cu associated with the hot electron photochemistry due to surface plasmon resonance phenomenon. (C) 2022 Published by Elsevier B.V.

}, keywords = {Doped carbon nitride, hydrogen production, LSPR, P-n junction, Photocatalysis, Plasmonic alloy}, issn = {0925-8388}, doi = {10.1016/j.jallcom.2022.164754}, author = {Babu, Pradeepta and Dash, Soumya Ranjan and Parida, Kulamani} } @article {48394, title = {Mechanistic modeling of continuous capture step purification of biosimilar monoclonal antibody therapeutic}, journal = {Journal of Chemical Technology and Biotechnology}, volume = {97}, year = {2022}, month = {SEP}, pages = {2404-2419}, type = {Article}, abstract = {

{BACKGROUND Continuous multicolumn Protein A chromatography offers various advantages for capture stage purification of monoclonal antibody therapeutics, like higher productivity and resin capacity utilization, lower buffer consumption, small footprint, etc. Due to the complexity of the continuous process, experimental optimization is time-consuming and cost-intensive. This investigation proposes a hybrid process development approach integrating experimental and mechanistic modeling for time- and cost-effective development and optimization of continuous Protein A affinity chromatography. RESULTS Productivity and capacity utilization of the continuous CaptureSMB process under varying operating conditions were predicted using the Chromatography Analysis and Design Toolkit (CADET) framework and validated with experimental results. Effects of critical process parameters like feed concentration (c(0)), loading breakthrough (s) and residence time (RT) on productivity and capacity utilization were evaluated. Model predictions were validated using the experimental results proving the reliability and feasibility of the modeling approach. At 15.00 +/- 0.20 mg mL(-1) feed model mAb concentration, the model-based approach predicted the best performance giving 27.56 g L-1 h(-1) productivity (RT = 2 min

}, keywords = {CaptureSMB, continuous chromatography, Mathematical modeling, Protein A, simulation}, issn = {0268-2575}, doi = {10.1002/jctb.6922}, author = {Deulgaonkar, Prashant and Bhambure, Rahul and Prasad, Bhaskarjyoti and Mishra, Ashok and Tiwari, Sanjay and Mody, Rustom} } @article {47899, title = {Mechanistically guided one pot synthesis of phosphine-phosphite and its implication in asymmetric hydrogenation}, journal = {European Journal of Organic Chemistry}, volume = {2022}, year = {2022}, month = {JAN}, pages = {e202101447}, type = {Article}, abstract = {

Although hybrid bidentate ligands are known to yield highly enantioselective products in asymmetric hydrogenation (AH), synthesis of these ligands is an arduous process. Herein, a one pot, atom-economic synthesis of a hybrid phosphine-phosphite (L1) is reported. After understanding the reactivity difference between an 0-nucleophile versus C-nucleophile, one pot synthesis of Senphos (L1) was achieved (72\%). When L1 was treated with [Rh], P-31 NMR revealed bidentate coordination to Rh. Senphos, in the presence of rhodium, catalyzes the AH of Methyl-2-acetamido-3-phenylacrylate and discloses an unprecedented turn over frequency of 2289, along with excellent enantio-selectivity (92\%). The generality is demonstrated by hydrogenating an array of alkenes. The AH operates under mild conditions of 1-2 bar H-2 pressure, at room temperature. The practical relevance of Ll is demonstrated by scaling-up the reaction to 1 g and by synthesizing DOPA, a drug widely employed for the treatment of Parkinson{\textquoteright}s disease. Computational insights indicate that the R isomer is preferred by 3.8 kcal/mol over the S isomer.

}, keywords = {asymmetric hydrogenation, catalysis, DOPA synthesis, One pot synthesis, Phosphine-phosphite ligand}, issn = {1434-193X}, doi = {10.1002/ejoc.202101447}, author = {Sen, Anirban and Kumar, Rohit and Pandey, Swechchha and Raj, K. Vipin and Kumar, Pawan and Vanka, Kumar and Chikkali, Samir H.} } @article {48127, title = {Metagenomic mining of Indian river confluence reveal functional microbial community with lignocelluloytic potential}, journal = {3 Biotech}, volume = {12}, year = {2022}, month = {JUN}, pages = {132}, type = {Article}, abstract = {

Microbial carbohydrate-active enzymes (CAZyme) can be harnessed for valorization of Lignocellulosic biomass (LCB) to value-added chemicals/products. The two Indian Rivers Ganges and the Yamuna having different origins and flow, face accumulation of carbon-rich substrates due to the discharge of wastewater from adjoining paper and pulp industries, which could potentially contribute to the natural enrichment of LCB utilizing genes, especially at their confluence. We analyzed CAZyme diversity in metagenomic datasets across the sacred confluence of the Rivers Ganges and Yamuna. Functional annotation using CAZyme database identified a total of 77,815 putative genes with functional domains involved in the catalysis of carbohydrate degradation or synthesis of glycosidic bonds. The metagenomic analysis detected similar to 41\% CAZymes catalyzing the hydrolysis of lignocellulosic biomass polymers- cellulose, hemicellulose, lignin, and pectin. The Beta diversity analysis suggested higher CAZyme diversity at downstream region of the river confluence, which could be useful niche for culture-based studies. Taxonomic origin for CAZymes revealed the predominance of bacteria (97\%), followed by archaea (1.67\%), Eukaryota (0.63\%), and viruses (0.7\%). Metagenome guided CAZyme diversity of the microflora spanning across the confluence of Ganges-Yamuna River, could be harnessed for biomass and bioenergy applications.

}, keywords = {CAZymes, Confluence (Sangam), Lignocellulosic, River Ganges, River Yamuna}, issn = {2190-572X}, doi = {10.1007/s13205-022-03190-7}, author = {Rajput, Vinay and Samson, Rachel and Yadav, Rakeshkumar and Dastager, Syed and Khairnar, Krishna and Dharne, Mahesh} } @article {48042, title = {Metal- and light-free direct C-3 ketoalkylation of quinoxalin-2(1H)-ones with cyclopropanols in aqueous medium}, journal = {ChemistrySelect}, volume = {7}, year = {2022}, month = {OCT}, pages = {e202203597}, type = {Article}, abstract = {

Direct oxidative C-3 ketoalkylation of quinoxalin-2(1H)-ones with cyclopropanols using ammonium persulfate in an aqueous medium has been achieved in a moderate to good yield. The reaction does not require metals, light-source, or catalysts to facilitate the reaction and could be efficiently utilized to construct a wide range of biologically relevant 3-ketoalkylated quinoxalin-2(1H)-ones.

}, keywords = {aqueous medium, cyclopropanols, ketoalkylation, metal-free, quinoxalin-2(1H)-ones}, issn = {2365-6549}, doi = {10.1002/slct.202203597}, author = {More, Devidas A. and Mujahid, M. and Muthukrishnan, M.} } @article {48024, title = {Metal-free access to hindered N-alkyl sulfoximines via in-situ generated Aza-oxyallyl cations from functionalized alkyl bromide}, journal = {Asian Journal of Organic Chemistry}, volume = {11}, year = {2022}, month = {JUL}, pages = {e202200210}, type = {Article}, abstract = {

Herein, we report a catalyst-free and mild synthetic method for the construction of hindered N-alkyl sulfoximines derivative. A wide range of hindered di-alkyl sulfoximines can be readily obtained from the reaction of alpha-bromo-hydroxamates with a variety of sulfoximines, including diaryl, aryl-alkyl, di-alkyl and heteroaryl sulfoximines.

}, keywords = {alpha-Bromo hydroxamates, Aza-oxyallyl cations, Di-alkyl sulfoximines, metal-free, Sulfoximines}, issn = {2193-5807}, doi = {10.1002/ajoc.202200210}, author = {More, Satish G. and Mane, Kishor D. and Suryavanshi, Gurunath} } @article {47997, title = {Metal-free aminocarbonylation of p-quinone methides with isocyanides: synthesis of sterically hindered alpha-arylated acetamides}, journal = {Chemistry-an Asian Journal}, volume = {17}, year = {2022}, month = {OCT}, pages = {e202200642}, type = {Article}, abstract = {

The synthesis of sterically hindered alpha-arylated acetamides generally requires a multistep reaction sequence and is also difficult to access due to steric constraints. This protocol allows the synthesis of sterically hindered alpha-arylated acetamides in moderate to high yields via 1,6-addition of isocyanides to p-quinone methides in the presence of BF3 center dot OEt2. The present transformation features transition metal-free conditions, avoiding the use of toxic carbon monoxide, broad substrate scope, mild reaction conditions, and operational simplicity.

}, keywords = {Aminocarbonylation, Isocyanide, p-Quinone methide, Sterically Hindered alpha-Arylated Acetamides}, issn = {1861-4728}, doi = {10.1002/asia.202200642}, author = {Shirsath, Sachin R. and More, Devidas A. and Muthukrishnan, M.} } @article {48034, title = {Metal-free approach towards efficient synthesis of FDCA using a p-toluene sulfonic acid (p-TSA)-derived heterogeneous solid acid catalyst and oxone over two steps from HMF, fructose and glucose}, journal = {New Journal of Chemistry}, volume = {46}, year = {2022}, month = {MAY}, pages = {10272-10279}, type = {Article}, abstract = {

In this work, a metal-free approach towards the synthesis of 2,5-furandicarboxylic acid (FDCA) from 5-hydroxymethylfurfural (HMF), fructose and glucose is reported over two steps using a p-toluene sulfonic acid (p-TSA)-derived heterogeneous solid acid catalyst (p-TSA-POM) in the first step and oxone as an oxidant in the second step. HMF, fructose and glucose were converted to 2,5-diformylfuran (DFF) using the p-TSA-POM catalyst followed by oxidation of DFF to FDCA using oxone. To the best of our knowledge, this is the first metal-free approach for the synthesis of FDCA directly from glucose. DFF was obtained from HMF in 91\% yield, whereas it was obtained in 85\% and 61\% yields from fructose \& glucose, respectively. DFF was further converted to FDCA using oxone as an oxidant. FDCA was obtained in an overall yield of 84\%, 78\% and 56\% from HMF, fructose \& glucose, respectively.

}, issn = {1144-0546}, doi = {10.1039/d2nj01207c}, author = {Tamboli, Asma T. Biradar and Kirdant, Swapnali P. and Jadhav, Vrushali H.} } @article {47984, title = {Methanol-to-light olefins reaction using Zn-Ag modified SSZ-13 catalyst}, journal = {ChemistrySelect}, volume = {7}, year = {2022}, month = {SEP}, pages = {e202201476}, type = {Article}, abstract = {

The 2 wt.\% of Zn and Ag (Zn1-x-Ag-x; x=0.2, 0.4, 0.6 \%) modified SSZ-13 (SZ-13) zeolite was prepared by wet-impregnation method, and its catalytic activity was demonstrated for methanol-to-olefin (MTO). The Zn-0.6-Ag-0.4/SZ-13 catalyst exhibited high catalytic activity due to change in properties of catalyst. The Zn particles were highly dispersed inside the SZ-13; while Ag particles were dispersed on the surface of SZ-13, confirmed by HRTEM and surface area. The small \% of Ag over SZ-13 promotes ethylene production via aromatization of reaction, and highly dispersed Zn on SZ-13 help to produce stable ethylene and propylene. The Zn-0.6-Ag-0.4/SZ-13 catalyst showed (similar to 10 \%) higher light olefin (87 \%) selectivity than parent SZ-13 as well as mono metal incorporated SZ-13. The higher catalytic activity was attributed due to effect of both metals (Zn and Ag), where Ag promotes partial aromatization on the surface, and Zn increases the Lewis acidity in the zeolite pore. This catalyst can help to improve the selectivity of light olefin using MTO reaction.

}, keywords = {Ethylene, Methanol-to-Olef, Propyl, Silver, SSZ, zinc}, issn = {2365-6549}, doi = {10.1002/slct.202201476}, author = {Dange, Rutvija M. and Gawali, Chirag B. and Niphadkar, Prashant S. and Bokade, Vijay V. and Nandanwar, Sachin U.} } @article {47990, title = {MgB2/NaNO2-PVA free-standing polymer composite film as a green firework: a step towards environmental sustainability}, journal = {Bulletin of Materials Science}, volume = {45}, year = {2022}, month = {SEP }, pages = {175}, type = {Article}, abstract = {

We have demonstrated a simple fabrication methodology of free-standing polymer composite film firework that sparkles, provides colour display and moderate sound, yet is less polluting. The polymer composite film fireworks are composed of magnesium boride (MgB2), sodium nitrite (NaNO2) and poly(vinyl alcohol) (PVA). This study also suggested that a flammable, explosive powder composition can be made of two very common inorganic precursors, mainly NaNO2 and MgB2 . This is the first report demonstrating composite film fireworks with new flammable composition using metal boride as a primary precursor, which can also be used in conventional fireworks fabrication, replacing the traditional fuel, mainly gunpowder. The film fireworks were free from charcoal, sulphur, metal powder and paper. Therefore, they substantially lower the odour and COx, NOx, emissions and minimize the substantial trash generated when burned. Most importantly, film firework{\textquoteright}s minimum ignition temperature and exothermic decomposition temperature are much higher than the ambient temperature; hence are safe to handle.

}, keywords = {Firework, free-standing film, magnesium boride (MgB2), poly(vinyl alcohol) (PVA), sodium nitrite (NaNO2)}, issn = {0250-4707}, doi = {10.1007/s12034-022-02756-8}, author = {Jeyavani, Vijayakrishnan and Kumar, Rajendra and Joy, Pattayil Alias and Mukherjee, Shatabdi Porel} } @article {48021, title = {Microwave-assisted selective N-alkylation of aniline over molybdenum supported catalyst}, journal = {Catalysis Communications}, volume = {168}, year = {2022}, month = {AUG}, pages = {106464}, type = {Article}, abstract = {

Selective N-alkylation of aniline is a tough and challenging reaction due to over alkylation, therefore, catalyst with specific characteristics is needed to accomplish such transformations. In this work, a series of catalysts with molybdenum supported on alumina are prepared and subjected to various reaction conditions, out of which 30 PMA (Phosphomolybdic acid) showed the best result due to its proper combination of acidic sites. This reaction is sustainable and environmentally friendly as it is carried out with methanol as an alkylating source in the presence of microwave radiation at low temperature. The reaction data was compared with various other reactor systems too.

}, issn = {1566-7367}, doi = {10.1016/j.catcom.2022.106464}, author = {Bhatkar, Akash and Mane, Samruddhi and Mekala, Siva Prasad and Gogoi, Pranjal and Mohapatra, Gourab and Ramakrishnan, Archana and Marimuthu, Prabu and Thirumalaiswamy, Raja} } @inbook {47812, title = {Molecular determinants of GPCR pharmacogenetics: deconstructing the population variants in β2-adrenergic receptor}, booktitle = {Advances in Protein Chemistry and Structural Biology}, volume = {128}, year = {2022}, month = {JAN}, pages = {361-396}, type = {Article}, abstract = {

G protein-coupled receptors (GPCRs) are membrane proteins that play a central role in cell signaling and constitute one of the largest classes of drug targets. The molecular mechanisms underlying GPCR function have been characterized by several experimental and computational methods and provide an understanding of their role in physiology and disease. Population variants arising from nsSNPs affect the native function of GPCRs and have been implicated in differential drug response. In this chapter, we provide an overview on GPCR structure and activation, with a special focus on the β2-adrenergic receptor (β2-AR). First, we discuss the current understanding of the structural and dynamic features of the wildtype receptor. Subsequently, the population variants identified in this receptor from clinical and large-scale genomic studies are described. We show how computational approaches such as bioinformatics tools and molecular dynamics simulations can be used to characterize the variant receptors in comparison to the wildtype receptor. In particular, we discuss three examples of clinically important variants and discuss how the structure and function of these variants differ from the wildtype receptor at a molecular level. Overall, the chapter provides an overview of structure and function of GPCR variants and is a step towards the study of inter-individual differences and personalized medicine.

}, isbn = {9780323988957}, doi = {10.1016/bs.apcsb.2021.08.002}, author = {Joshi, Manali and Nikte, Siddhanta and Sengupta, Durba} } @article {47118, title = {Molecular elucidation of pancreatic elastase inhibition by baicalein}, journal = {Journal of Biomolecular Structure \& Dynamics}, volume = {40}, year = {2022}, month = {JUL}, pages = {5759-5768}, type = {Article}, abstract = {

The serine protease, elastase exists in various forms and plays diverse roles in the human body. Pharmacological inhibition of elastase has been investigated for its therapeutic role in managing conditions such as diabetes, pneumonia and arthritis. Sivelestat, a synthetic molecule, is the only elastase inhibitor to have been approved by any major drug regulatory authority (PMDA, in this case) - but still has failed to attain widespread clinical usage owing to its high price, cumbersome administration and obscure long-term safety profile. In order to find a relatively better-suited alternative, screening was conducted using plant flavonoids, which yielded baicalein, a molecule that showed robust inhibition against Pancreatic Elastase inhibition (IC50: 3.53 mu M). Other than having a considerably lower IC(50)than sivelestat, baicalein is also cheaper, safer and easier to administer. While MicroScale Thermophoresis validated baicalein-elastase interaction, enzyme-kinetic studies, molecular docking and molecular dynamic simulation revealed the mode of inhibition to be non-competitive. Baicalein exhibited binding to a distinct allosteric site on the enzyme. The current study demonstrates the elastase inhibition properties of baicalein in an in-vitro and in-silico environment.

}, keywords = {Baicalein, elastase, Enzyme inhibition, molecular interaction, sivelestat}, issn = {0739-1102}, doi = {10.1080/07391102.2021.1873189}, author = {Ghosh, Debajeet and Bansode, Sneha and Joshi, Rakesh and Kolte, Baban and Gacche, Rajesh} } @article {47986, title = {Molecular mechanisms underlying caveolin-1 mediated membrane curvature}, journal = {Journal of Membrane Biology}, volume = {255}, year = {2022}, month = {JUN}, pages = {225-236}, type = {Article}, abstract = {

Caveolin-1 is one of the main protein components of caveolae that acts as a mechanosensor at the cell membrane. The interactions of caveolin-1 with membranes have been shown to lead to complex effects such as curvature and the clustering of specific lipids. Here, we review the emerging concepts on the molecular interactions of caveolin-1, with a focus on insights from coarse-grain molecular dynamics simulations. Consensus structural models of caveolin-1 report a helix-turn-helix core motif with flanking domains of higher disorder that could be membrane composition dependent. Caveolin-1 appears to be mainly surface-bound and does not embed very deep in the membrane to which it is bound. The most interesting aspect of caveolin-1 membrane binding is the interplay of cholesterol clustering and membrane curvature. Although cholesterol has been reported to cluster in the vicinity of caveolin-1 by several approaches, simulations show that the clustering is maximal in membrane leaflet opposing the surface-bound caveolin-1. The intrinsic negative curvature of cholesterol appears to stabilize the negative curvature in the opposing leaflet. In fact, the simulations show that blocking cholesterol clustering (through artificial position restraints) blocks membrane curvature, and vice versa. Concomitant with cholesterol clustering is sphingomyelin clustering, again in the opposing leaflet, but in a concentration-dependent manner. The differential stress due to caveolin-1 binding and the inherent asymmetry of the membrane leaflets could be the determinant for membrane curvature and needs to be further probed. The review is an important step to reconcile the molecular level details emerging from simulations with the mesoscopic details provided by state of the art experimental approaches. [GRAPHICS] .

}, keywords = {Cholesterol clustering, Membrane curvature, Protein-lipid interactions}, issn = {0022-2631}, doi = {10.1007/s00232-022-00236-y}, author = {Prakash, Shikha and Malshikare, Hrushikesh and Sengupta, Durba} } @article {47391, title = {Molecular phylogeny, structure modeling and in silico screening of putative inhibitors of aerolysin of Aeromonas hydrophila EUS112}, journal = {Journal of Biomolecular Structure \& Dynamics}, volume = {40}, year = {2022}, month = {JUN}, type = {Article}, abstract = {

Aeromonas hydrophila, a Gram-negative bacterium, causes diseases in fish, resulting in excessive loss to the aquaculture industry. Aeromonas is a highly heterogeneous group of bacteria, and the heterogeneity of the genus is attributed to variation and diversity in the virulence factors and toxins among various Aeromonas strains. One of the major toxins aerolysin, secreted by the bacterium, causes hemorrhagic-septicemia and diarrhea and can serve as a drug target. Here, we describe characterization, molecular phylogeny, and homology modeling of the aerolysin of A. hydrophila strain EUS112 (Ah(EUS112)) cloned in our lab. The encoded aerolysin is 485 amino acids long with an N-terminal signal sequence of 23 amino acids. Phylogenetic analysis of the aerolysin of Ah(EUS112) revealed that it belongs to a diverse group of toxins, showing maximum similarity with aerolysins of other Aeromonas strains followed by Vibrio toxin. The homology model of the mature aerolysin of Ah(EUS112) was generated using the crystal structure of a mutant aerolysin (PDB\#3g4n) as the template, which showed that the encoded aerolysin exists as a channel protein. Validation of the generated model using bioinformatics tool confirmed it to be a good quality model that can be used for drug design. Molecular dock analysis revealed that drugs, aralia-saponin I, cyclamin, ardisiacrispin B, and aralia-saponin II bind to aerolysin with a higher affinity as compared to other drugs and at functionally important amino acids of aerolysin. Hence, these molecules can act as an effective therapeutics for inhibiting the aerolysin pore formation and curtail the severity of Aeromonas infection. Communicated by Ramaswamy H. Sarma

}, keywords = {Aerolysin, homology modeling, Molecular docking, Molecular dynamic simulation, phylogenetic tree}, issn = {0739-1102}, doi = {10.1080/07391102.2021.1918254, Early Access Date = APR 2021}, author = {Yadav, Sunita Kumari and Panwar, Deepak and Singh, Ankita and Tellis, Meenakshi B. and Joshi, Rakesh Shamsunder and Dixit, Aparna} } @article {48141, title = {Monomeric magnesium catalyzed alkene and alkyne hydroboration}, journal = {Chemistry-A European Journal}, volume = {28}, year = {2022}, month = {OCT }, type = {Article}, abstract = {

In this work, two monomeric magnesium alkyl complexes (1 and 2) were prepared using bis(phosphino)carbazole framework and among them 1 has been used as a catalyst for hydroboration of alkenes and alkynes with pinacolborane (HBpin). A broad variety of aromatic and aliphatic alkenes and alkynes were efficiently reduced. Anti-Markovnikov regioselective hydroboration of alkenes and alkynes was achieved, which was confirmed by deuterium-labelling experiments. The work represents the first example of the use of magnesium in homogeneous catalytic hydroboration of alkene with broad substrate scope. Experimental mechanistic investigations and DFT calculations provided insights into the reaction mechanism. Finally, the hydroboration protocol was extended to terpenes.

}, keywords = {carbazole, Magnesium, monomeric complexes, phosphorous, X-ray Structure}, issn = {0947-6539}, doi = {10.1002/chem.202201896}, author = {Kumar, Rohit and Dutta, Sayan and Sharma, Vishal and Singh, Praval P. and Gonnade, Rajesh G. and Koley, Debasis and Sen, Sakya S.} } @article {48157, title = {Morphology-tuned Pt3Ge accelerates water dissociation to industrial-standard hydrogen production over a wide pH range}, journal = {Advanced Materials}, volume = {34}, year = {2022}, month = {JUL}, pages = {2202294}, type = {Article}, abstract = {

The discovery of novel materials for industrial-standard hydrogen production is the present need considering the global energy infrastructure. A novel electrocatalyst, Pt3Ge, which is engineered with a desired crystallographic facet (202), accelerates hydrogen production by water electrolysis, and records industrially desired operational stability compared to the commercial catalyst platinum is introduced. Pt3Ge-(202) exhibits low overpotential of 21.7 mV (24.6 mV for Pt/C) and 92 mV for 10 and 200 mA cm(-2) current density, respectively in 0.5 m H2SO4. It also exhibits remarkable stability of 15 000 accelerated degradation tests cycles (5000 for Pt/C) and exceptional durability of 500 h (@10 mA cm(-2)) in acidic media. Pt3Ge-(202) also displays low overpotential of 96 mV for 10 mA cm(-2) current density in the alkaline medium, rationalizing its hydrogen production ability over a wide pH range required commercial operations. Long-term durability (\>75 h in alkaline media) with the industrial level current density (\>500 mA cm(-2)) has been demonstrated by utilizing the electrochemical flow reactor. The driving force behind this stupendous performance of Pt3Ge-(202) has been envisaged by mapping the reaction mechanism, active sites, and charge-transfer kinetics via controlled electrochemical experiments, ex situ X-ray photoelectron spectroscopy, in situ infrared spectroscopy, and in situ X-ray absorption spectroscopy further corroborated by first principles calculations.

}, keywords = {Electrochemistry, hydrogen production, intermetallics, water electrolysis}, issn = {0935-9648}, doi = {10.1002/adma.202202294}, author = {Mondal, Soumi and Sarkar, Shreya and Bagchi, Debabrata and Das, Tisita and Das, Risov and Singh, Ashutosh Kumar and Prasanna, Ponnappa Kechanda and Vinod, C. P. and Chakraborty, Sudip and Peter, Sebastian C.} } @article {48367, title = {Multi-purpose synthetic alpha-amino acid featuring coumarin and ureidopyrimidinone motifs on its backbone: Synthesis and peptide formation}, journal = {Tetrahedron Letters}, volume = {93}, year = {2022}, month = {MAR}, pages = {153695}, type = {Article}, abstract = {

Herein we report a synthetic a-amino acid featuring intensely fluorescent coumarin moiety and a strongly self-assembling ureidopyrimidinone (UPy) motif. This two-in-one synthetic amino acid, displaying both fluorescence and self-assembling property, has been synthesized in four easy steps starting from commercially available inexpensive starting materials. Suitably protected amino acid has been incorporated into various peptide sequences, following solution-phase peptide coupling protocols, to demonstrate its synthetic feasibility.(c) 2022 Elsevier Ltd. All rights reserved.

}, keywords = {Fluorescent amino acids, Fluorescent Peptides, Quadruple hydrogen bonding, Unnatural amino acids, Ureidopyrimidinone}, issn = {0040-4039}, doi = {10.1016/j.tetlet.2022.153695}, author = {Rashid, P. P. and Sanjayan, Gangadhar J.} } @article {48214, title = {MXenes: advances in the synthesis and application in supercapacitors and batteries}, journal = {Journal of Materials Research}, volume = {37}, year = {2022}, month = {NOV}, pages = {3865-3889}, type = {Review}, abstract = {

MXenes, the newest family member of the two-dimensional materials have been widely investigated for different applications, particularly in the energy storage realm. With regard to this, MXene precursors have attained widespread attention for the application in electrochemical energy storage devices especially supercapacitors and batteries. This review has comprehensively studied various synthesis strategies adopted for MXenes including the top-down and bottom-up approaches. The shift to renewable energy alternatives have focused on the electrochemical choices such as supercapacitors and batteries, the most common and relevant ones. Thus the application of MXenes and its composite in supercapacitors as electrodes have been analyzed along with its detailed mechanism and electrochemical performance. Several battery chemistries including lithium-ion, sodium-ion and other battery systems utilizing MXenes have also been discussed here. Thus the existing strategies, advancements, and drawbacks regarding the inclusivity of MXenes in the electrochemical energy systems of supercapacitors and batteries are reviewed in this article.

}, issn = {0884-2914}, doi = {10.1557/s43578-022-00770-4}, author = {Wasnik, Kundan and Pawar, Meenakshi D. and Raphael, Leya Rose and Pullanchiyodan, Abhilash and Shelke, V. Manjusha and Raghavan, Prasanth} } @article {48735, title = {Made to measure squaramide COF cathode for zinc dual-ion battery with enriched storage via redox electrolyte}, journal = {Advanced Energy Materials}, volume = {13}, year = {2023}, month = {SEP}, type = {Article}, abstract = {

Aqueous rechargeable batteries are promising grid-scale energy storage devices because of their affordability, operational safety, and environmental benignity. Among these, Zn-ion batteries (ZIBs) have unfolded new horizons. Designing superior cathodes for ZIBs is crucial. Covalent organic frameworks (COFs) can be made redox active with a high storage surface. Here, for the first time, a chelating COF with redox-active ZnI2 in a ZnSO4(aq) electrolyte is combined. Including iodide harvests an approximately threefold enhancement in capacity from 208 to 690 mAh g(-1) at 1.5 A g(-1), the highest among all the COF-derived ZIBs. Remarkably, a charge-discharge curve at 1.3 V exhibits very limited dropout voltage and super-flat platform, with a remarkable capacity of 600 mAh g(-1) at 5 A g(-1) stable up to 6000 cycles, confirming that the polyiodide generation and storage are sustainable. The COF{\textquoteright}s dual-ion storage (Zn2+ and polyidode) delivers a ZIB with the highest energy density. Spectro-electrochemical measurements coupled with X-ray photoelectron spectroscopy unambiguously unveil the existence of multiple polyiodide species, with I-3(-) and IO3- ions as the prominent species. The latter gets reduced at the COF electrode under an applied potential, leaving I-3(-) as the major species stored on the COF. The prospect of COF-polyiodide((aq)) is a windfall for metal-ion batteries.

}, keywords = {covalent organic frameworks, flexible batteries, polyiodide, redox electrolytes, Zn ion batteries}, issn = {1614-6832}, doi = {10.1002/aenm.202301049}, author = {Kushwaha, Rinku and Jain, Chitvan and Shekhar, Pragalbh and Rase, Deepak and Illathvalappil, Rajith and Mekan, Deep and Camellus, Augastus and Vinod, Chathakudath Prabhakaran and Vaidhyanathan, Ramanathan} } @article {48707, title = {Mapping time dependent disulfide bond formation during in-vitro refolding of recombinant peptibody: a Fc-fusion protein}, journal = {Biochemical Engineering Journal}, volume = {197}, year = {2023}, month = {AUG}, pages = {108969}, type = {Article}, abstract = {

Disulfide bonds are commonly found in covalent interactions, which play a vital role in establishing the three-dimensional structure of proteins and maintaining their biological activity. This investigation is focused on time dependant mapping of intra and inter-disulfide bonds during in-vitro refolding of recombinant peptibody using LC-ESI-MS/MS. The selected recombinant peptibody is a homodimeric, aglycosylated Fc-fusion protein expressed in E. coli. The amino acid sequence in the disulfide bond containing peptides was confirmed at MS/MS level using the CID-based fragmentation approach. During in-vitro refolding of peptibody, a peptide with inter -chain disulfide bond is observed post 4 h, with low area intensity, and it reached a maximum in 96 h. How-ever, maximum area intensity was reached for the intra-chain disulfide bond in 72 h. Since cysteine residues responsible for intra-chain disulfide bonds are present in complex part of the Fc domain, formation of intra-chain disulfide bonds may be an overall rate-limiting step in recombinant Romiplostim refolding. Proper folding and contributions by non-covalent interactions will be required to form intra-chain disulfide bond. Monitoring time -based formation of such non-covalent interactions was carried out using intrinsic fluorescence during protein refolding. Observations from intrinsic fluorescence show that 4-6 h is most crucial time for domain formation. Observations from this study will help characterize structural integrity and quality during process and product development for consistent product quality.

}, keywords = {Disulfide bond formation, In -vitro refolding, Intrinsic fluorescence, Mass spectroscopy, Peptibody, Time based mapping}, issn = {1369-703X}, doi = {10.1016/j.bej.2023.108969}, author = {Kumthekar, Rupali and Rana, Sunil and Ughade, Santosh and Bhambure, Rahul} } @article {48756, title = {Mechanistic insights into near ambient pressure activity of intermetallic NiZn/TiO2 catalyst for CO2 conversion to methanol}, journal = {ChemCatChem}, volume = {15}, year = {2023}, month = {JAN }, type = {Article}, abstract = {

Ni-Zn pair is predicted through descriptor-based studies to be conducive for CO2 hydrogenation. In this study, NiZn (1 : 1) intermetallics supported on TiO2 is identified as a potential candidate for near ambient pressure activity. The effect of reduction temperature on the catalyst textural properties as well as on CO2 to methanol reduction are explored. Structural and microscopic studies provide clear evidence of phase evolution of NiZn alloy with increasing reduction temperatures, along with phase variations of Zn based oxides. Interface between NiZn intermetallics and ZnO nanoparticles observed at reduction temperature of 550 degrees C, seems to play a crucial role in making this system most active and selective to methanol. In addition, in-situ IR studies provide mechanistic insights and indicates the formation of methanolic species even at ambient pressure.

}, keywords = {CCUS, CO2, In-situ IR, Methanol, near ambient pressure}, issn = {1867-3880}, doi = {10.1002/cctc.202201150}, author = {Dongapure, Pavan and Tekawadia, Jyoti and Thundiyil, Shibin and Caha, Ihsan and Deepak, Francis Leonard and Devi, R. Nandini} } @article {49132, title = {Mechanistic insights on anserine hydrolyzing activities of human carnosinases}, journal = {Biochemica ET Biophysica Acta- General Subjects }, volume = {1867}, year = {2023}, month = {MAR}, type = {Article}, abstract = {

Anserine and carnosine represent histidine-containing dipeptides that exert a pluripotent protective effect on human physiology. Anserine is known to protect against oxidative stress in diabetes and cardiovascular diseases. Human carnosinases (CN1 and CN2) are dipeptidases involved in the homeostasis of carnosine. In poikilothermic vertebrates, the anserinase enzyme is responsible for hydrolyzing anserine. However, there is no specific anserine hydrolyzing enzyme present in humans. In this study, we have systematically investigated the anserine hydrolyzing activity of human CN1 and CN2. A targeted multiple reaction monitoring (MRM) based approach was employed for studying the enzyme kinetics of CN1 and CN2 using carnosine and anserine as substrates. Surprisingly, both CN1 and CN2 can hydrolyze anserine effectively. The observed catalytic turnover rate (Vmax/[E]t) was 21.6 s-1 and 2.8 s-1 for CN1 and CN2, respectively. CN1 is almost eight-fold more efficient in hydrolyzing anserine compared to CN2, which is comparable to the efficiency of the carnosine hydrolyzing activity of CN2. The Michaelis constant (Km) value for CN1 (1.96 mM) is almost three-fold lower compared to CN2 (6.33 mM), representing higher substrate affinity for anserine-CN1 interactions. Molecular docking studies showed that anserine binds at the catalytic site of the carnosinases with an affinity similar to carnosine. Overall, the present study elucidated the inherent promiscuity of human carnosinases in hydrolyzing anserine using a sensitive LCMS/MS approach.

}, keywords = {Anserine, Carnosinase, Carnosine, Diabetes, LC-MS, MS, Multiple reaction monitoring (MRM), Promiscuity}, issn = {0304-4165}, doi = {10.1016/j.bbagen.2022.130290}, author = {Pandya, Vaibhav Kumar and Shankar, S. Shiva and Rajesh, S. and Rathore, Rajeshwari and Kumaran, Sangaralingam and Kulkarni, Mahesh J.} } @article {48697, title = {Mechano-immunology in microgravity}, journal = {Life Sciences in Space Research}, volume = {37}, year = {2023}, month = {MAY}, pages = {50-64}, type = {Review}, abstract = {

Life on Earth has evolved to thrive in the Earth{\textquoteright}s natural gravitational field; however, as space technology advances, we must revisit and investigate the effects of unnatural conditions on human health, such as gravitational change. Studies have shown that microgravity has a negative impact on various systemic parts of humans, with the effects being more severe in the human immune system. Increasing costs, limited experimental time, and sample handling issues hampered our understanding of this field. To address the existing knowledge gap and provide confidence in modelling the phenomena, in this review, we highlight experimental works in mechanoimmunology under microgravity and different computational modelling approaches that can be used to address the existing problems.

}, keywords = {Computational modelling, Immune system, Mechano-immunology, Mechanotransduction, Microgravity}, issn = {2214-5524}, doi = {10.1016/j.lssr.2023.03.001}, author = {Murali, Anirudh and Sarkar, Ram Rup} } @article {48775, title = {MeGen-generation of gallium metal clusters using reinforcement learning}, journal = {Machine Learning-Science and Technology}, volume = {4}, year = {2023}, month = {JUN }, pages = {025032}, type = {Article}, abstract = {

The generation of low-energy 3D structures of metal clusters depends on the efficiency of the search algorithm and the accuracy of inter-atomic interaction description. In this work, we formulate the search algorithm as a reinforcement learning (RL) problem. Concisely, we propose a novel actor-critic architecture that generates low-lying isomers of metal clusters at a fraction of computational cost than conventional methods. Our RL-based search algorithm uses a previously developed DART model as a reward function to describe the inter-atomic interactions to validate predicted structures. Using the DART model as a reward function incentivizes the RL model to generate low-energy structures and helps generate valid structures. We demonstrate the advantages of our approach over conventional methods for scanning local minima on potential energy surface. Our approach not only generates isomer of gallium clusters at a minimal computational cost but also predicts isomer families that were not discovered through previous density-functional theory (DFT)-based approaches.

}, keywords = {gallium clusters, reinforcement learning, structure generation}, doi = {10.1088/2632-2153/acdc03}, author = {Modee, Rohit and Verma, Ashwini and Joshi, Kavita and Priyakumar, U. Deva} } @article {48733, title = {Metabolites from lactococcus lactis subsp. lactis: isolation, structure elucidation, and antimicrobial activity}, journal = {ACS Omega}, volume = {8}, year = {2023}, month = {SEP}, pages = {36628-36635}, type = {Article}, abstract = {

Herein, we disclose the identification of novel metabolites from a potential probiotic strain, Lactococcus lactis subsp. lactis, obtained from traditional dairy milk samples collected in Maharashtra, India (in January 2021). Isolated metabolites include pyrazin-2-carboxamide [1, pyrazinamide, a potential antitubercular drug], 3,5-dihydroxy-6-methyl-2,3-dihydro-4H-pyran-4-one (2, DDMP), 2,4-di-tert-butylphenol (3), and hexadecanoic acid (4, palmitic acid). The chemical structures of these metabolites were elucidated through extensive 1D NMR (H-1 and C-13) and 2D NMR (HSQC, HMBC, and NOESY) analyses, high-resolution mass spectrometry, high-performance liquid chromatography, and single-crystal X-ray crystallography. Furthermore, these novel metabolites exhibited potent inhibitory activities against various bacteria, fungi, and yeast strains with minimum inhibitory concentrations ranging between 1.56 and 25 mu g/mL, and compounds 1 and 3 were found to be most active against a wide range of microbial strains tested.

}, issn = {2470-1343}, doi = {10.1021/acsomega.3c01662}, author = {Navale, Vishwambar D. and Borade, Balasaheb R. and Rama Krishna, Gamidi and Vamkudoth, Koteswara Rao and Kontham, Ravindar} } @article {48698, title = {Metal- and photocatalyst-free, visible-light-initiated C3 a-aminomethylation of quinoxalin-2(1H)-ones via electron donor-acceptor complexes}, journal = {Journal of Organic Chemistry}, volume = {88}, year = {2023}, month = {AUG }, pages = {13339-13350}, type = {Article}, abstract = {

We report a metal- and photocatalyst-free C3 a-aminomethylation of quinoxalin-2(1H)-ones with N-alkyl-N-methylanilines. The reaction proceeds through the formation of a photoactivated electron donor-acceptor complex between quinoxalin-2(1H)-ones and N-alkyl-N-methylanilines. The present method provides a mild and environmentally friendly protocol that exhibits good atom economy and excellent functional group tolerance to obtain a library of biologically significant C3 a-aminomethylated quinoxalin-2(1H)-ones in good yields.

}, issn = {0022-3263}, doi = {10.1021/acs.joc.3c01249}, author = {More, Devidas A. and Shirsath, Sachin R. and Muthukrishnan, M.} } @article {48820, title = {Metal deficiency tailored by the 18-electron rule stabilizes metal-based inorganic compounds}, journal = {Chemistry of Materials}, volume = {35}, year = {2023}, month = {JUL}, pages = {6050-6058}, type = {Article}, abstract = {

The 18-electron (18-e(-)) rule is typicallyrestrictedto predicting the stability of transition-metal-based complexes. Herein,we report the use of the 18-e(-) to predict the stabilityin a family of intermetallics MNiSn (M = V, Cr, Fe, and Co) crystallizingin the Co1.75Ge structure type. Site deficiencies at theM site obtained from single-crystal X-ray diffraction are understoodas attaining a stable noble gas electronic configuration. The densityfunctional theory -based structure calculation confirms that the deficientstructure is more stable than the ideal occupation available at thecrystal lattice. MnNiSn, which crystallizes in the half-Heusler crystalstructure, depicts the role of covalent radii of the constituent elementsin determining the crystal structure. Using X-ray absorption spectroscopyand X-ray photoelectron spectroscopy, the local structure of the above-mentionedcompounds was also elucidated, supporting the role of deficiency tunedvalence fluctuation to attain a 18-e(-) configurationthat eventually leads to the formation of stable compounds.

}, issn = {0897-4756}, doi = {10.1021/acs.chemmater.3c01142}, author = {Singh, Ashutosh Kumar and Mumbaraddi, Dundappa and Mishra, Vidyanshu and Roy, Soumyabrata and Vinod, C. P. and Peter, Sebastian C.} } @article {48708, title = {Metal-catalyzed plastic depolymerization}, journal = {Cell Reports Physical Science}, volume = {4}, year = {2023}, month = {MAY}, pages = {101341}, type = {Review}, abstract = {

Polymers have become an indispensable part of our daily lives, and today we produce around 370 MT of plastic per year. Only about 20\% of it is being recycled, and the rest, 80\%, is unleashed into the environment without appropriate treatment. This calls forth the evaluation of strategies available for mitigating the menace of {\textquoteleft}{\textquoteleft}after-use{\textquoteright}{\textquoteright}plastic waste. Various approaches have evolved over a decade and are at different levels of development. Plastic depolymerization and upcycling are considered some of the most prominent and long-term solutions. The metal-catalyzed depolymerization of plastic waste to chemical feedstocks has emerged as one of the promising ways to address global plastic pollution. Therefore, this review aims to examine the available metal-catalyzed depolymerization methods, notify recent progress, pinpoint current gaps, and gauge the potential of this strategy. Both homogeneous and heterogeneous catalysts have been reported to depolymerize various polymers over the last decade. Considerable advances have been reported in the metal-mediated depolymerization of polyolefins, polyesters, polycarbonates, polyurethanes, polyamides, and polyethers. The depolymerization of the above polymers produces the monomers or intermediates, which can be used again for polymerization and thus brings the waste polymers back into circularity. The overview debates the usage of high temperaagents, etc., in metal-catalyzed depolymerization. Thus, this review summarizes the current understanding of the fundamental science of metal-catalyzed plastic depolymerization, the remaining scientific challenges, and the potential opportunities.

}, doi = {10.1016/j.xcrp.2023.101341}, author = {Khopade, Kishor V. and Chikkali, Samir H. and Barsu, Nagaraju} } @article {48770, title = {Metal-free isoamyl nitrite mediated efficient synthesis of 1,2,4-oxadiazoles}, journal = {Tetrahedron Letters}, volume = {125}, year = {2023}, month = {JUL}, pages = {154616}, type = {Article}, abstract = {

We report herein, a metal-free isoamyl nitrite mediated efficient synthesis of 1,2,4-oxadiazoles by one pot cycloaddition reaction of aldoximes with nitriles. The structure of the 1,2,4-oxadiazole derivatives was confirmed by studies of spectral analysis. Current methodology provides a novel pathway to access 1,2,4-oxadiazole derivatives.\& COPY; 2023 Elsevier Ltd. All rights reserved.

}, keywords = {1, 2, 4-Oxadiazole, Aldoxime, Cycloaddition, Isoamyl nitrite}, issn = {0040-4039}, doi = {10.1016/j.tetlet.2023.154616}, author = {Galave, Sharad A. and Kadam, Kishorkumar S. and Sonawane, Amol D. and Pansare, Vaibhav R. and Garud, Dinesh R.} } @article {49007, title = {Metal-organic framework-derived mesoporous B-doped CoO/Co@N-doped carbon hybrid 3D heterostructured interfaces with modulated cobalt oxidation states for alkaline water splitting}, journal = {Small}, volume = {19}, year = {2023}, month = {AUG}, type = {Article}, abstract = {

Heteroatom-doped transition metal-oxides of high oxygen evolution reaction (OER) activities interfaced with metals of low hydrogen adsorption energy barrier for efficient hydrogen evolution reaction (HER) when uniformly embedded in a conductive nitrogen-doped carbon (NC) matrix, can mitigate the low-conductivity and high-agglomeration of metal-nanoparticles in carbon matrix and enhances their bifunctional activities. Thus, a 3D mesoporous heterostructure of boron (B)-doped cobalt-oxide/cobalt-metal nanohybrids embedded in NC and grown on a Ni foam substrate (B-CoO/Co@NC/NF) is developed as a binder-free bifunctional electrocatalyst for alkaline water-splitting via a post-synthetic modification of the metal-organic framework and subsequent annealing in different Ar/H-2 gas ratios. B-CoO/Co@NC/NF prepared using 10\% H-2 gas (B-CoO/Co@NC/NF [10\% H-2]) shows the lowest HER overpotential (196 mV) and B-CoO/Co@NC/NF (Ar), developed in Ar, shows an OER overpotential of 307 mV at 10 mA cm(-2) with excellent long-term durability for 100 h. The best anode and cathode electrocatalyst-based electrolyzer (B-CoO/Co@NC/NF (Ar)(+)//B-CoO/Co@NC/NF (10\% H-2)(-)) generates a current density of 10 mA cm(-2) with only 1.62 V with long-term stability. Further, density functional theory investigations demonstrate the effect of B-doping on electronic structure and reaction mechanism of the electrocatalysts for optimal interaction with reaction intermediates for efficient alkaline water-splitting which corroborates the experimental results.

}, keywords = {3D heterostructures, B-doped metal-oxides, electrocatalysts, hydrogen evolution reactions, metal-organic frameworks, oxygen evolution reactions}, issn = {1613-6810}, doi = {10.1002/smll.202301405}, author = {Cha, Dun Chan and Singh, Thangjam Ibomcha and Maibam, Ashakiran and Kim, Tae Hyeong and Nam, Dong Hwan and BabaRao, Ravichandar and Lee, Seunghyun} } @article {48468, title = {Microglia degrade Tau oligomers deposit via purinergic P2Y12-associated podosome and filopodia formation and induce chemotaxis}, journal = {Cell and Bioscience}, volume = {13}, year = {2023}, month = {MAY}, pages = {95}, type = {Article}, abstract = {

BackgroundTau protein forms neurofibrillary tangles and becomes deposited in the brain during Alzheimer{\textquoteright}s disease (AD). Tau oligomers are the most reactive species, mediating neurotoxic and inflammatory activity. Microglia are the immune cells in the central nervous system, sense the extracellular Tau via various cell surface receptors. Purinergic P2Y12 receptor can directly interact with Tau oligomers and mediates microglial chemotaxis via actin remodeling. The disease-associated microglia are associated with impaired migration and express a reduced level of P2Y12, but elevate the level of reactive oxygen species and pro-inflammatory cytokines.ResultsHere, we studied the formation and organization of various actin microstructures such as-podosome, filopodia and uropod in colocalization with actin nucleator protein Arp2 and scaffold protein TKS5 in Tau-induced microglia by fluorescence microscopy. Further, the relevance of P2Y12 signaling either by activation or blockage was studied in terms of actin structure formations and Tau deposits degradation by N9 microglia. Extracellular Tau oligomers facilitate the microglial migration via Arp2-associated podosome and filopodia formation through the involvement of P2Y12 signaling. Similarly, Tau oligomers induce the TKS5-associated podosome clustering in microglial lamella in a time-dependent manner. Moreover, the P2Y12 was evidenced to localize with F-actin-rich podosome and filopodia during Tau-deposit degradation. The blockage of P2Y12 signaling resulted in decreased microglial migration and Tau-deposit degradation.ConclusionsThe P2Y12 signaling mediate the formation of migratory actin structures like- podosome and filopodia to exhibit chemotaxis and degrade Tau deposit. These beneficial roles of P2Y12 in microglial chemotaxis, actin network remodeling and Tau clearance can be intervened as a therapeutic target in AD.

}, keywords = {Filopodia, microglia, migration, Podosome, Tau Oligomers}, doi = {10.1186/s13578-023-01028-0}, author = {Chinnathambi, Subashchandrabose and Das, Rashmi} } @article {48493, title = {Microporous 3D-structured hierarchically entangled graphene-supported Pt3Co alloy catalyst for PEMFC application with process-friendly features}, journal = {ACS Applied Materials \& Interfaces}, volume = {15}, year = {2023}, month = {JUN }, pages = {28023-28035}, type = {Article}, abstract = {

To improve the oxygen reduction reaction(ORR) performance in aproton-exchange membrane fuel cell (PEMFC) cathode with respect tomass activity and durability, a suitable electrocatalyst design strategyis essentially needed. Here, we have prepared a sub-three nm-sizedplatinum (Pt)-cobalt (Co) alloy (Pt3Co)-supportedN-doped microporous 3D graphene (Pt3Co/pNEGF) by usingthe polyol synthesis method. A microwave-assisted synthesis methodwas employed to prepare the catalyst based on the 3D porous carbonsupport with a large pore volume and dense micro-/mesoporous surfaces.The ORR performance of Pt3Co/pNEGF closely matches withthe state-of-the-art commercial Pt/C catalyst in0.1 M HClO4, with a small overpotential of 10 mV. The 3Dmicroporous structure of the N-doped graphene significantly improvesthe mass transport of the reactant and thus the overall ORR performance.As a result of the lower loading of Pt in Pt3Co/pNEGF ascompared to that in Pt/C, the alloy catalyst achieved 1.5 times highermass activity than Pt/C. After 10,000 cycles, the difference in theelectrochemically active surface area (ECSA) and half-wave potential(E (1/2)) of Pt3Co/pNEGF is foundto be 5 m(2) g(Pt) (-1) (Delta ECSA)and 24 mV (Delta E (1/2)), whereas, forPt/C, these values are 9 m(2) g(Pt) (-1) and 32 mV, respectively. Finally, in a realistic perspective, single-celltesting of a membrane electrode assembly (MEA) was made by sandwichingthe Pt3Co/pNEGF-coated gas diffusion layers as the cathodedisplayed a maximum power density of 800 mW cm(-2) under H-2-O-2 feed conditions with aclear indication of helping the system in the mass-transfer region(i.e., the high current dragging condition). The nature of the I-V polarization shows a progressivelylower slope in this region of the polarization plot compared to asimilar system made from its Pt/C counterpart and a significantlyimproved performance throughout the polarization region in the caseof the system made from the Pt3Co/NEGF catalyst (withoutthe microwave treatment) counterpart. These results validate the betterprocess friendliness of Pt3Co/pNEGF as a PEMFC electrode-specificcatalyst owing to its unique texture with 3D architecture and well-definedporosity with better structural endurance.

}, keywords = {microwave synthesis, N-doped porous 3D graphene, ORR, PEMFC, polyol synthesis, Pt3Co alloy}, issn = {1944-8244}, doi = {10.1021/acsami.3c03372}, author = {Manna, Narugopal and Singh, Mayank and Kurungot, Sreekumar} } @article {48803, title = {Mitigating dendrite formation on a Zn electrode in aqueous zinc chloride by the competitive surface chemistry of an imidazole additive}, journal = {ACS Applied Materials and Interfaces}, volume = {15}, year = {2023}, month = {MAY}, pages = {23093-23103}, type = {Article}, abstract = {

Electrochemical energy storage systems are critical in several ways for a smooth transition from nonrenewable to renewable energy sources. Zn-based batteries are one of the promising alternatives to the existing state-of-the-art Li-ion battery technology, since Li-ion batteries pose significant drawbacks in terms of safety and cost-effectiveness. Zn (with a reduction potential of -0.76 V vs SHE) has a significantly higher theoretical volumetric capacity (5851 mAh/cm3) than Li (2061 mAh/cm3), and it is certainly far less expensive, safer, and more earth-abundant. The formation of dendrites, hydrogen evolution, and the formation of a ZnO passivation layer on the Zn anode are the primary challenges in the development and deployment of rechargeable zinc batteries. In this work, we examine the role of imidazole as an electrolyte additive in 2 M ZnCl2 to prevent dendrite formation during zinc electrodeposition via experimental (kinetics and imaging) and theoretical density functional theory (DFT) studies. To characterize the efficacy and to identify the appropriate concentration of imidazole, linear sweep voltammetry (LSV) and chronoamperometry (CA) are performed with in situ monitoring of the electrodeposited zinc. The addition of 0.025 wt \% imidazole to 2 M ZnCl2 increases the cycle life of Zn-symmetric cells cycled at 1 mA/cm2 for 60 min of plating and stripping dramatically from 90 to 240 h. A higher value of the nucleation overpotential is noted in the presence of imidazole, which suggests that imidazole is adsorbed at a competitively faster rate on the surface of zinc, thereby suppressing the zinc electrodeposition kinetics and the formation. X-ray tomography reveals that a short circuit caused by dendrite formation is the main plausible failure mechanism of Zn symmetric cells. It is observed that the electrodeposition of zinc is more homogeneous in the presence of imidazole, and its presence in the electrolyte also inhibits the production of a passivating coating (ZnO) on the Zn surface, thereby preventing corrosion. DFT calculations conform well with the stated experimental observations.

}, keywords = {dendrite, Density functional theory, exchange current density, Imidazole, X-ray computed tomography, zinc metal electrodeposition}, issn = {1944-8244}, doi = {10.1021/acsami.3c01310}, author = {Rana, Ashutosh and Thakare, Anup and Kumar, Nikhil and Mukherjee, Buddhadev and Torris, Arun and Das, Bidisa and Ogale, Satishchandra and Banerjee, Abhik} } @article {48765, title = {MnXWO4 nanostructure-based catalysts for single-step oxidation of cyclohexane and methane to oxygenates}, journal = {ACS Applied Nano Materials}, volume = {6}, year = {2023}, month = {APR}, pages = {7245-7258}, type = {Article}, abstract = {

Activation of the C-H bond in cyclohexane (CYH) and methane is a crucial step to obtain desirable oxygenated products using nanostructured catalyst and is a great challenge and an efficient route to mitigate the inauspicious effects of climate change. The active sites were identified using XRD, HR-TEM, SEM, N2 sorption analysis, TPR, Raman, XPS, TGA, in situ DRIFT, XAS, etc. In optimal reaction conditions, 46\% of CYH was converted into adipic acid (AA) on MnxWO4 nanostructures within 6 h. The recyclability test confirmed the catalyst heterogeneity, which revealed no appreciable loss of catalytic activity even after three consecutive reactions. In situ DRIFT study reveals that CYH is oxidized to cyclohexanone and cyclohexanol (KA oil) and is further oxidized to AA via carboxylate intermediates. DFT studies disclosed that MnOx species are responsible for the C-H activation of CYH, and the Mn2+/Mn3+ redox centers play a vital role in the absorption of KA oil to form AA. Herein, we demonstrated the significant role of the {\textquoteleft}{\textquoteleft}MnOx{\textquoteright}{\textquoteright} species and that adequate Lewis and Bronsted acidic sites, redox centers of (Mn2+/Mn3+), and lattice oxygen are accountable for the CYH conversion toward the AA. Additionally, we have reported the oxidation of methane to methanol (146 mu mole per gram of catalyst) in the presence of water at 75 degrees C without over-oxidation products.

}, keywords = {Adipic Acid, C-H bond activation, Cyclohexane oxidation, methane activation, MnOx chain, Redox center}, doi = {10.1021/acsanm.3c00319}, author = {Prabu, Marimuthu and Manikandan, Marimuthu and Samal, Pragnya Paramita and Gurrala, Lakshmi Prasad and Mekala, Siva Prasad and Archana, Ramakrishnan and Nayak, Chandrani and Bhattacharyya, D. and Jha, S. N. and Krishnamurty, Sailaja and Raja, Thirumalaiswamy} } @article {49137, title = {Modular TiO2-squaraine dyes/electrolyte interface for dye-sensitized solar cells with cobalt electrolyte}, journal = {Chemphotochem}, volume = {7}, year = {2023}, month = {APR}, type = {Article}, abstract = {

Strategies to diminish both charge recombination and aggregation of dyes on the photoanode by functionalizing the sensitizer with alkyl groups is the best approach to achieve high dyesensitized solar cell (DSSC) efficiency. Development of such a photoanode with NIR-active dyes which is compatible with a cobalt electrolyte is important to enhance the photovoltaic performance. In this report, alkyl-group-wrapped donor-acceptor-donor (D-A-D) based unsymmetrical squaraine dyes have been used for DSSC device characterization with a cobalt electrolyte. Surface passivation of photoanode was varied systematically by the extent of functionalization with alkyl groups to avoid charge recombination. DSSC device performance of 5.92\% was achieved for an alkyl-group-wrapped squaraine dye with a cobalt electrolyte. Hence, appending the alkyl groups on the donor unit of squaraine dyes helps passivating the photoanode, whereas introducing hydrophilic groups provides a leaky surface where oxidized electrolyte species reach the titanium-metal-oxide surface which promotes the charge recombination process.

}, keywords = {counter-electrode, DSSC device efficiency, Dye-sensitized solar cells, Electrolytes, unsymmetrical squaraine dye}, issn = {2367-0932}, doi = {10.1002/cptc.202200171}, author = {Singh, Ambarish Kumar and Sudhakar, Vediappan and Javaregowda, Bharathkumar H. and Bisht, Rajesh and Krishnamoorthy, Kothandam and Nithyanandhan, Jayaraj} } @article {48711, title = {Molecular mechanism of PSMa3 aggregation: a new view}, journal = {Journal of Physical Chemistry B}, volume = {127}, year = {2023}, month = {SEP}, pages = {8317-8330}, type = {Article}, abstract = {

The emergence of a novel cross-alpha fibrillar structure, unlike the commonly observed sequence-independent cross-beta one, of a 22-residue bacterial virulent amphipathic alpha-helical peptide of the phenol soluble modulin (PSM) family, PSM alpha 3, with many deleterious effects on human life, has infused uncertainty to the paradigm of the intrinsically polymorphic, multivariate, multiphasic, and cross-sequence-cross-disease entangled protein aggregation landscape and hence on the identity of the therapeutic target. We, here, deconvolute the factors contributing to the genesis and hence the transition of lower to higher order aggregates of PSM alpha 3 in its natural state and three noncanonical designed variants using conventional and enhanced sampling approach-based atomistic simulations. PSM alpha 3 shows structural polymorphism with nominal alpha-helicity, substantial beta-propensity, and dominant random-coil features, irrespective of the extent of aggregation. Moreover, the individual features of the overall amphipathicity operate alternatively depending on the extent and organization of aggregation; the dominance gradually moves from charged to hydrophobic residues with the progressive generation of higher order aggregates (dimer to oligomer to fibril) and with increasing orderedness of the self-assembled construct (oligomer vs dimer/fibril). Similarly, the contribution of interchain salt bridges decreases with increasing order of aggregation (dimer to oligomer to fibril). However, the intrachain salt bridges consistently display their role in all phases of aggregation. Such phase-independent features also include equivalent roles of electrostatic and van der Waals forces on intrachain interactions, sole contribution of van der Waals forces on interchain cross-talk, and negligible peptide-water relationship. Finally, we propose a conjugate peptide-based aggregation suppressor having a single-point proline mutation.

}, issn = {1520-6106}, doi = {10.1021/acs.jpcb.3c03806}, author = {Tammara, Vaishnavi and Das, Atanu} } @article {48719, title = {Molecular mechanisms underlying nanowire formation in pristine phthalocyanine}, journal = {Physical Chemistry Chemical Physics}, volume = {25}, year = {2023}, month = {NOV}, pages = {30259-30268}, type = {Article}, abstract = {

Understanding the molecular processes of nanowire self-assembly is crucial for designing and controlling nanoscale structures that could lead to breakthroughs in functional materials. In this work, we focus on pristine phthalocyanines as a representative example of mesogenic supramolecular assemblies and have analyzed the formation of nanowires using classical molecular dynamics simulations. In the simulations, the molecules spontaneously form multi-columnar structures resembling supramolecular polymers that subsequently grow into more ordered aggregates. These self-assemblies are concentration dependent, leading to the formation of multi-columnar, dynamic aggregates at higher concentrations and nanowires at lower concentrations. The multi-columnar assemblies on a whole are more disordered than the nanowires, but have locally ordered domains of parallel facing molecules that can fluctuate while maintaining their overall shape. The nanowire formation at lower concentrations involves the initial interaction and clustering of randomly oriented phthalocyanine molecules, followed by the merging of small clusters into elongated segments and the eventual formation of a stable nanowire. We observe three main conformers in these self-assemblies, the parallel, T-shaped and edge-to-edge stacking of the phthalocyanine dimers. We calculate the underlying free energy landscape and show that the parallel conformers form the most stable configuration which is followed by the T-shaped and edge-to-edge dimer configurations. The findings provide insights into the mechanisms and pathways of nanowire formation and a step towards the understanding of self-assembly processes in supramolecular mesogens. Understanding the molecular processes of nanowire self-assembly of phthalocyanine molecules.

}, issn = {1463-9076}, doi = {10.1039/d3cp03512c}, author = {Pinjari, Aadil and Saraf, Deepashri and Sengupta, Durba} } @article {48778, title = {Morphology-dependent catalysis by Co3O4 nanostructures in atmospheric pressure carbon dioxide hydrogenation}, journal = {Journal of Physical Chemistry C}, volume = {127}, year = {2023}, month = {JUL}, pages = {13055-13064}, type = {Article}, abstract = {

In this work, three Co3O4 nanostructureswith different morphologies (cubes, rods, and sheets) were synthesizedusing a hydrothermal method and tested for the CO2 hydrogenationreaction. The physicochemical properties of the structured Co3O4 were well characterized by X-ray diffraction(XRD), Raman spectroscopy, field-emission scanning electron microscopy(FESEM), transmission electron microscopy (TEM), high-resolution transmissionelectron microscopy (HRTEM), hydrogen temperature-programmed reduction(H-2-TPR), and X-ray photoelectron spectroscopy (XPS) techniques.Based on the characterization, cube, rod, and sheet Co3O4 nanostructures were found to expose the (100), (110),and (112) planes, respectively. The effect of cobalt oxide morphologieswith different exposed surfaces on the activity and selectivity towardCO(2) hydrogenation reaction in a plug-flow reactor operatedbetween 200 and 400 \& DEG;C under atmospheric pressure conditionswas explored. The results establish a correlation of the catalyticactivity with morphological structures in the order rods \> sheets\> cubes. H-2-TPR and XPS studies demonstrated that thehighreducibility of Co3O4 rod makes it an excellentcatalyst for CO2 hydrogenation.

}, issn = {1932-7447}, doi = {10.1021/acs.jpcc.3c02857}, author = {Gupta, Sharad and Jain, Preeti and Jagadeesan, Dinesh and Vinod, C. P.} } @article {48701, title = {Multi-bandgap quantum dots ensemble for near-infrared photovoltaics}, journal = {Energy Technology}, volume = {11}, year = {2023}, month = {JUN}, type = {Article}, abstract = {

Narrow bandgap quantum dots (QDs) are an important class of materials for near-infrared (NIR) optoelectronic devices owing to their size-tunable bandgap and chemical root processing. In photovoltaic applications, NIR QDs could be particularly useful to complement the sub-bandgap transmission loss of NIR solar radiation from perovskite and c-Si solar cells. However, insufficient carrier extraction thickness associated with the narrow NIR excitonic bandwidth of QDs limits the conversion efficacy of the broad NIR solar spectrum. Here, we utilize a multi-bandgap QD ensemble which widens the NIR absorption bandwidth to mimic the broad solar spectrum. A solution-phase ligand passivation strategy is used to control doping properties and energy level alignment of multi-bandgap QDs. We successfully developed bulk-heterojunction solar cells using the multi-bandgap QD ensemble, which yields higher carrier extraction thickness and broader NIR absorption. The gain from NIR absorption and carrier transport resulted in higher short-circuit current generation and power conversion efficiency (PCE) in solar cell devices. The champion device shows 8.73\% PCE under 1.5 AM solar illumination and 7.44\% and 5.05\% PCE for the NIR photons transmitted from perovskite and c-Si layers.

}, keywords = {bulk-heterojunctions, multi-bandgap, near-infrared, quantum dots, solar cells, surface passivation}, issn = {2194-4288}, doi = {10.1002/ente.202201375}, author = {Mahajan, Chandan and Dambhare, Neha V. and Biswas, Arindam and Sharma, Anjali and Shinde, Dipak Dattatray and Rath, Arup K.} } @article {48921, title = {Multicomponent solvate crystals of 3,5-dinitrobenzoic acid and acetamide and CSD analysis of solvates}, journal = {ACS Omega}, volume = {8}, year = {2023}, month = {JUN }, pages = {24644-24653}, type = {Article}, abstract = {

Twelve multicomponent solvate crystals (cocrystal solvates) of 3,5-dinitrobenzoic acid and acetamide were synthesized via slow evaporation method. All crystalline materials were characterized by single-crystal X-ray diffraction. All cocrystal solvates are isostructural, and crystal packing forms continuous channels where some solvent molecules are connected via weak intermolecular interactions with 3,5dinitrobenzoic acid and acetamide. All multicomponent solvate crystals encompass amide-amide dimer homo synthons and form R22 (8) motifs. Moreover, the phase purity of solvate crystals was analyzed by powder Xray diffraction. Further, most of the cocrystal solvates were analyzed by nuclear magnetic resonance and differential scanning calorimetry. Cambridge structural database analysis categorizes solvate propensity in single-crystal structures. The importance of hydrogen bond donor/ acceptor nature, size, and shape of solvents is also discussed in the context of crystallization and crystal packing.

}, keywords = {Co-Crystals, Design, Host Guest Complex, solvent}, issn = {2470-1343}, doi = {10.1021/acsomega.3c03091}, author = {Shaikh, Tabrez Rafique and Shelke, Nikita and Tothadi, Srinu} } @article {48732, title = {Multipurpose cellulases of Promicromonospora sp. VP111, with broad substrate specificity and tolerance properties}, journal = {Journal of Basic Microbiology}, volume = {63}, year = {2023}, month = {JUL}, pages = {790-800}, type = {Article}, abstract = {

Cellulolytic actinobacterium, Promicromonospora sp. VP111 concomitantly produced cellulases (CELs), xylanase and pectinase when grown on commercial cellulose and untreated agricultural lignocellulosic residues (wheat straw and sugarcane bagasse). Secreted CELs hydrolyzed (enhanced with Co2+ ion) multiple cellulosic substrates, including sodium carboxymethyl cellulose (Na-CMC), Whatman filter paper no. 1, microcrystalline cellulose (avicel), p-nitrophenyl-beta-D-glucopyranoside (pNPG), laminarin, and cellulose powder. The CELs showed stabilities in the presence of various chemicals, including glucose (0.2 M), detergents (1\%, w/v or v/v), denaturants (1\%, w/v or v/v), and sodium chloride (NaCl, 30\%, w/v). The CELs were fractionated using ammonium sulfate precipitation and dialysis. Activities (\%) of fractionated CELs were retained at 60 degrees C for endoglucanase/carboxymethyl cellulase (CMCase) (88.38), filter paper cellulase (FPase) (77.55), and beta-glucosidase (90.52), which indicated of thermo-stability. Similarly, the activities (\%) for CMCase (85.79), FPase (82.48), and beta-glucosidase (85.92) at pH 8.5 indicated of alkaline-stability. Kinetic factors, K-m and V-max for endoglucanase component of fractionated CELs were 0.014 g/l and 158.23 mu M glucose/min/mL, respectively. Fractionated CELs yielded activation energies (kJ/mol) of 17.933, 6.294, and 4.207 for CMCase, FPase, and beta-glucosidase activities, respectively in linear thermostable Arrhenius plots. Thus, this study reports on the multipurpose CELs from an untreated agricultural residue utilizing Promicromonospora in relation to broad substrate specificity, halo-tolerance, alkaline-tolerance, detergent-tolerance, thermo-tolerance, organic solvent-tolerance, and end product-tolerance.

}, keywords = {cellulases, cellulose, Endoglucanase, Lignocellulose, Promicromonospora sp, VP111}, issn = {0233-111X}, doi = {10.1002/jobm.202200679}, author = {Thomas, Lebin and Ram, Hari and Singh, Ved P.} } @article {49134, title = {Multistep molecular mechanism of amyloid-like aggregation of nucleic acid-binding domain of TDP-43}, journal = {Proteins- Structure Function and Bioinformatics}, volume = {91}, year = {2023}, month = {MAY}, pages = {649-664}, type = {Article}, abstract = {

TDP-43 protein is associated with many neurodegenerative diseases and has been shown to adopt various oligomeric and fibrillar states. However, a detailed kinetic understanding of the structural transformation of the native form of the protein to the fibrillar state is missing. In this study, we delineate the temporal sequence of structural events during the amyloid-like assembly of the functional nucleic acid-binding domain of TDP-43. We kinetically mapped the aggregation process using multiple probes such as tryptophan and thioflavin T (ThT) fluorescence, circular dichroism (CD), and dynamic light scattering (DLS) targeting different structural events. Our data reveal that aggregation occurs in four distinct steps-very fast, fast, slow, and very slow. The {\textquoteleft}{\textquoteleft}very fast{\textquoteright}{\textquoteright} change results in partially unfolded forms that undergo conformational conversion, oligomerization and bind to ThT in the {\textquoteleft}{\textquoteleft}fast step{\textquoteright}{\textquoteright} to form higher order intermediates (HOI). The temporal sequence of the formation of ThT binding sites and conformational conversion depends upon the protein concentration. The HOI further undergoes structural rearrangement to form protofibrils in the {\textquoteleft}{\textquoteleft}slow{\textquoteright}{\textquoteright} step, which, consequently, assembles in the {\textquoteleft}{\textquoteleft}very slow{\textquoteright}{\textquoteright} step to form an amyloid-like assembly. The spectroscopic properties of the amyloid-like assembly across the protein concentration remain similar. Additionally, we observe no lag phase across protein concentration for all the probes studied, suggesting that the aggregation process follows a linear polymerization reaction. Overall, our study demonstrates that the amyloid-like assembly forms in multiple steps, which is also supported by the temperature dependence of the kinetics.

}, keywords = {aggregation pathway, amyloid-like assembly, conformational conversion, kinetics, oligomers}, issn = {0887-3585}, doi = {10.1002/prot.26455}, author = {Pillai, Meenakshi and Jha, Santosh Kumar} } @article {48767, title = {MXene surface terminations: a perspective}, journal = {Journal of Physical Chemistry C}, volume = {127}, year = {2023}, month = {OCT }, pages = {20197-20206}, type = {Article}, abstract = {

Two-dimensional (2D) transition metal carbides and nitrides are among the newest, and probably largest, families of 2D materials that have been discovered. They have shown promise in many applications, such as electromagnetic shielding, energy storage devices like batteries and supercapacitors, transparent conductive electrodes, as catalysts for hydrogen production, and several others. Their general formula is Mn+1XnTz (n = 1-4) or M1.33XTz, where M is an early transition metal, X is carbon and/or nitrogen, and T-z represents various terminations present upon etching the Al layer. The first MXene discovered, Ti3C2Tz, was synthesized by etching aluminum (Al) from the nanolaminated MAX phase Ti3AlC2 using hydrofluoric acid (HF). Since the discovery of Ti3C2Tz in 2011, more than 30 other MXene chemistries have been reported with different M and X elements. It has been observed that, as expected, changing the MXene chemistry also influences the properties in the range of applications listed above, allowing us to tailor them according to what suits the application of interest the best. Unlike the success in tailoring the M and X elements over the years, attempts to engineer T-z was, until recently, a challenge. A series of recent discoveries and an improved understanding of MXene surface properties has now rendered the customization of T-z possible. This progress added a new {\textquoteleft}{\textquoteleft}knob{\textquoteright}{\textquoteright} that can be turned to further tune MXene properties. The majority of this Perspective is focused on surface terminations: their engineering, characterization, and effect on MXene properties.

}, issn = {1932-7447}, doi = {10.1021/acs.jpcc.3c04324}, author = {Natu, Varun and Barsoum, Michel W.} } @article {49200, title = {Macrocyclic peptides derived from AcPHF6*and AcPHF6 to selectively modulate the Tau aggregation}, journal = {Bioorganic Chemistry}, volume = {151}, year = {2024}, month = {OCT}, pages = {107625}, type = {Article}, abstract = {

Ten macrocyclic peptides, each comprising 14 amino acids, were designed and synthesized based on the Tau aggregation model hexapeptides AcPHF6* and AcPHF6. The design took into account the aggregation tendencies of each residue in AcPHF6* and AcPHF6, their aggregation models, while employing peptide-based structural design principles including N-methylation to promote turns and to block hydrogen bond propagation and elongation of the aggregation chain. NMR analysis supported that all these peptides adopted an antiparallel beta-sheet conformation. Self-aggregation studies characterized the aggregation properties of these peptides, identifying two peptides with the highest (P3) and lowest (P8) aggregation tendencies. In cross-aggregation studies with the parent peptides AcPHF6* and AcPHF6, P3 and P8 were found to promote and reduce aggregation, respectively. Furthermore, P3 and P8 demonstrated an enhancement and diminution effect on the aggregation of K18wt, indicating their capacity to modulate aggregation even at the macromolecular level. Thus, the two simple peptides, P3 and P8 selectively exhibit pro- or anti-aggregation effects on PHF peptides and Tau. This study, has thus developed structurally well-defined non-complex peptides, derived from AcPHF6* and AcPHF6, to modulate Tau aggregation as desired, offering applications in Tau model studies and the development of Tau aggregation inhibitors or promoters.

}, keywords = {Cyclic peptides, Peptide -based drug design (PBDD), Peptide conformation, PHF peptides, Tau Aggregation}, issn = {0045-2068}, doi = {10.1016/j.bioorg.2024.107625}, author = {Dangi, Abha and Qureshi, Tazeen and Chinnathambi, Subashchandrabose and Marelli, Udaya Kiran} } @article {49336, title = {Magnetic chemiresistive Fe-doped In2O3 nanocubes to Tunably detect NO2 at ppm to ppb concentrations}, journal = {ACS APPLIED NANO MATERIALS}, volume = {7}, year = {2024}, month = {JUN }, pages = {14331-14343}, type = {Journal Article}, keywords = {GAS-SENSING PROPERTIES, METAL-OXIDE NANOSTRUCTURES}, doi = {10.1021/acsanm.4c01795}, author = {Rudra, Pratyasha and Dambhare, Neha V. and Srihari, Velaga and Das, Sagnik and Rath, Arup Kumar and Saha, Debdulal and Mondal, Swastik} } @article {49322, title = {Manganese-catalyzed chemoselective direct hydrogenation of α,β-epoxy ketones and α-ketoamides at room temperature}, journal = {Advanced Synthesis \& Catalysis}, volume = {366}, year = {2024}, month = {AUG}, pages = {3338-3345}, type = {Article}, abstract = {

Chemoselective hydrogenation of alpha,beta-epoxy ketones and alpha-ketoamides is achieved at room temperature (25 degrees C) using 2.0 bar H-2 and a pincer-ligated Mn(I) catalyst that provides synthetically valuable alpha-hydroxy epoxides and alpha-hydroxy amides. This protocol applies to a wide range of alkyl- and aryl-substituted alpha,beta-epoxy ketones, including terpenes (alpha-ionone, nootkatone, and R-carvone)- and steroids (testosterone and progesterone)-derived epoxy ketones, and tolerates H-2 sensitive functionalities, such as halides, acetyl, nitrile, nitro, epoxide, alkenyl and alkynyl groups. Additionally, alpha-ketoamides bearing reducible functional groups, including acetyl and diazo benzene, were untouched under this protocol and selectively converted to alpha-hydroxy amides. A preliminary mechanistic study highlighted the metal-ligand cooperative H-2 activation process.

}, keywords = {alpha, beta-epoxy ketones, chemoselectivity, direct hydrogenation, manganese, Metal-ligand cooperation}, issn = {1615-4150}, doi = {10.1002/adsc.202400267}, author = {Shabade, Anand B. and Singh, Rahul K. and Gonnade, Rajesh G. and Punji, Benudhar} } @article {49095, title = {Mechanistic modeling of size exclusion chromatography-assisted in vitro refolding of the recombinant biosimilar teriparatide (PTH-34)}, journal = {ACS Omega}, volume = {9}, year = {2024}, month = {JAN }, pages = {3204-3216}, type = {Article}, abstract = {

In vitro protein refolding is one of the critical unit operations in manufacturing recombinant peptides expressed using Escherichia coli as host cells. This study is focused on designing size exclusion chromatography-assisted in vitro refolding process for biosimilar recombinant parathyroid hormone. Inclusion bodies (IBs) of recombinant parathyroid hormone were solubilized at higher pH, and in vitro refolding was performed using size exclusion chromatography. In the first part of the investigation, DoE-based empirical optimization was performed to achieve a higher refolding yield for a biosimilar recombinant parathyroid hormone. The effect of solubilized inclusion body (IB) feed volume, concentration of IBs, and residence time on in vitro refolding of recombinant teriparatide was studied using the Box-Behnken design. Size exclusion chromatography (SEC)-assisted in vitro refolding was performed at 8 C-degrees at pH 10.5 by using 20 mM Tris buffer. The maximum refolding yield of 98.12\% was achieved at feed volume (12.5\% of CV) and 20 mg/mL inclusion body (IB) concentration with a residence time of 50 min and a purity of 66.1\% based on densitometric analysis using SDS-PAGE. In the latter part of the investigation, the general rate mechanistic model framework for size exclusion chromatography was developed and validated with the experimental results. The developed model helped in the accurate prediction of the elution volumes and product yield. The developed model also helps to predict the elution performance of a scalable column a priori. Post in vitro refolding, the formation of the native peptide structure was examined using various orthogonal analytical tools to study the protein{\textquoteright}s primary, secondary, and tertiary structures. The developed hybrid process development approach is a valuable tool toachieve high-yield, scalable refolding conditions for recombinant proteins without disulfide bonds.

}, issn = {2470-1343}, doi = {10.1021/acsomega.3c04463}, author = {Ughade, Santosh and Rana, Sunil and Nadeem, Mohd and Kumthekar, Rupali and Mahajani, Sanjay and Bhambure, Rahul} } @article {49011, title = {Metabolic reprogramming and signalling cross-talks in tumour-immune interaction: a system-level exploration}, journal = {Royal Society Open Science }, volume = {11}, year = {2024}, month = {MAR }, type = {Article}, abstract = {

Tumour-immune microenvironment (TIME) is pivotal in tumour progression and immunoediting. Within TIME, immune cells undergo metabolic adjustments impacting nutrient supply and the anti-tumour immune response. Metabolic reprogramming emerges as a promising approach to revert the immune response towards a pro-inflammatory state and conquer tumour dominance. This study proposes immunomodulatory mechanisms based on metabolic reprogramming and employs the regulatory flux balance analysis modelling approach, which integrates signalling, metabolism and regulatory processes. For the first time, a comprehensive system-level model is constructed to capture signalling and metabolic cross-talks during tumour-immune interaction and regulatory constraints are incorporated by considering the time lag between them. The model analysis identifies novel features to enhance the immune response while suppressing tumour activity. Particularly, altering the exchange of succinate and oxaloacetate between glioma and macrophage enhances the pro-inflammatory response of immune cells. Inhibition of glutamate uptake in T-cells disrupts the antioxidant mechanism of glioma and reprograms metabolism. Metabolic reprogramming through adenosine monophosphate (AMP)-activated protein kinase (AMPK), coupled with glutamate uptake inhibition, was identified as the most impactful combination to restore T-cell function. A comprehensive understanding of metabolism and gene regulation represents a favourable approach to promote immune cell recovery from tumour dominance.

}, keywords = {metabolic reprogramming, signalling-metabolic cross-talks, system modelling, tumour-immune interaction}, issn = {2054-5703}, doi = {10.1098/rsos.231574}, author = {Shukla, Mudita and Bhowmick, Rupa and Ganguli, Piyali and Sarkar, Ram Rup} } @article {49038, title = {Metal-free one-pot domino synthesis of oxazolidinethione derivatives of quaternary amino acids from α-amino esters and aldehydes using CS2}, journal = {Journal of Organic Chemistry}, volume = {89}, year = {2024}, month = {FEB }, pages = {7109-7114}, type = {Article}, abstract = {

We present a streamlined, metal-free, one-pot domino approach to efficiently synthesize oxazolidinethione derivatives containing substituted quaternary amino acids. This method employs alpha-amino esters, aldehydes, and CS2 under mild conditions, constructing three new bonds (C-N, C-C, and C-O) to produce oxazolidinethione compounds featuring a quaternary center and a beta-hydroxy derivative in high yields. This scalable protocol enables the creation of libraries of biologically significant, intricate amino acid derivatives using amino esters and aldehydes.

}, issn = {0022-3263}, doi = {10.1021/acs.joc.3c02217}, author = {Shinde, Dinesh R. and Krishna, Gamidi Rama and Marelli, Udaya Kiran} } @article {49369, title = {Metal-organic frameworks for enhanced hydrogen generation from syngas: a density functional theory approach}, journal = {CHEMPLUSCHEM}, volume = {89}, year = {2024}, month = {NOV}, type = {Journal Article}, keywords = {carbon capture, H-2 separation, Metal organic, Porous coordination network (PCN-250), Syngas}, issn = {2192-6506}, doi = {10.1002/cplu.202400229}, author = {Gopalsamy, Karuppasamy and Singh, Chandrodai Pratap and Krishnamurty, Sailaja and BabaRao, Ravichandar} } @article {49300, title = {Methanesulfonic acid-catalyzed friedel-crafts alkylation: towards sustainable synthesis of arylalkanes from donor-acceptor cyclopropane ketones}, journal = {Asian Journal of Organic Chemistry}, volume = {13}, year = {2024}, month = {JUL}, type = {Article}, abstract = {

We present herein Br \& oslash;nsted acid-catalyzed Friedel-Crafts alkylation of phenols with Donor-Acceptor cyclopropane ketones. The presence of the 1,4-diphenyl butan-1-one and 1,3-diphenyl propane-1-one motifs in various naturally occurring biologically significant molecules inspired us to pursue the direct synthesis of these structural frameworks. Utilizing methanesulfonic acid (MeSO3H) as a catalyst, we achieved a more environmentally friendly and high-yielding synthesis, owing to its cost-effectiveness, biodegradability, transition-metal and additives free conditions. Furthermore, we have successfully extended our developed methodology to thiophenols, resulting in the production of sulfur-based butan-1-one derivatives in good yields. The presence of 1,4-diphenyl butan-1-one and 1,3-diphenyl propane-1-one motifs in various naturally occurring biologically significant molecules prompted us to develop a Br \& oslash;nsted acid-catalyzed Friedel-Crafts alkylation of phenols with Donor-Acceptor cyclopropane. image

}, keywords = {donor-acceptor cyclopropane, Friedel-Crafts alkylation, methanesulfonic acid, Phenols, thiophenol}, issn = {2193-5807}, doi = {10.1002/ajoc.202400116}, author = {Goswami, Lakshmi and Paul, Sayantan and Mamale, Ajay G. and Gonnade, Rajesh G. and Bhattacharya, Asish K.} } @article {49105, title = {Microbial production of N-acetyl-D-glucosamine (GlcNAc) for versatile applications: biotechnological strategies for green process development}, journal = {Carbohydrate Research }, volume = {536}, year = {2024}, month = {FEB}, pages = {109039}, type = {Article}, abstract = {

N-acetyl-D-glucosamine (GlcNAc) is a commercially important amino sugar for its wide range of applications in pharmaceutical, food, cosmetics and biofuel industries. In nature, GlcNAc is polymerised into chitin biopolymer, which is one of the major constituents of fungal cell wall and outer shells of crustaceans. Sea food processing industries generate a large volume of chitin as biopolymeric waste. Because of its high abundance, chitinaceous shellfish wastes have been exploited as one of the major precursor substrates of GlcNAc production, both in chemical and enzymatic means. Nevertheless, the current process of GlcNAc extraction from shellfish wastes generates poor turnover and attracts environmental hazards. Moreover, GlcNAc isolated from shellfish could not be prescribed to certain groups of people because of the allergic nature of shell components. Therefore, an alternative route of GlcNAc production is advocated. With the advancement of metabolic construction and synthetic biology, microbial synthesis of GlcNAc is gaining much attention nowadays. Several new and cuttingedge technologies like substrate co-utilization strategy, promoter engineering, and CRISPR interference system were proposed in this fascinating area. The study would put forward the potential application of microbial engineering in the production of important pharmaceuticals. Very recently, autotrophic fermentation of GlcNAc synthesis has been proposed. The metabolic engineering approaches would offer great promise to mitigate the issues of low yield and high production cost, which are major challenges in microbial bio-processes industries. Further process optimization, optimising metabolic flux, and efficient recovery of GlcNAc from culture broth, should be investigated in order to achieve a high product titer. The current study presents a comprehensive review on microbe-based eco-friendly green methods that would pave the way towards the development of future research directions in this field for the designing of a cost-effective fermentation process on an industrial setup.

}, keywords = {Genetic engineering, GlcNAc applications, Market status, Microbial bioprocess, N-acetyl-D-glucosamine, synthetic biology}, issn = {0008-6215}, doi = {10.1016/j.carres.2024.109039}, author = {Das, Sancharini and Chowdhury, Chiranjit and Kumar, S. Pavan and Roy, Debasis and Gosavi, Suresh W. and Sen, Ramkrishna} } @article {49239, title = {Mitochondrial resilience and antioxidant defence against HIV-1: unveiling the power of Asparagus racemosus extracts and Shatavarin IV}, journal = {FRONTIERS IN MICROBIOLOGY}, volume = {15}, year = {2024}, month = {OCT}, type = {Journal Article}, keywords = {IN-SILICO, INHIBIT HIV-1}, doi = {10.3389/fmicb.2024.1475457}, author = {Jadaun, Pratiksha and Harshithkumar, R. and Seniya, Chandrabhan and Gaikwad, Shraddha Y. and Bhoite, Shubhangi P. and Chandane-Tak, Madhuri and Borse, Swapnil and Chavan-Gautam, Preeti and Tillu, Girish and Mukherjee, Anupam} } @article {49319, title = {Model predicted optimization of experimental set-up and process conditions for microwave-assisted synthesis of silver nanowires}, journal = {Chemical Engineering Journal}, volume = {498}, year = {2024}, month = {OCT}, pages = {155483}, type = {Article}, abstract = {

This work presents simulations led optimization of choice of a reactor for an experimental set-up for the continuous production of silver nanowires with certain constraints in terms of yield, reaction time, and dimensions of nanowires. The choice of reactors based on the simulations of reaction kinetics for nucleation and growth phases of driving the optimization of an experimental set-up and subsequent optimization of process conditions to maximize the yield of nanowires of desired dimensions. The optimized reactor configuration is dictated by the reaction kinetics and using a microwave in continuous mode becomes unavoidable. This makes the approach highly reproducible as well as scalable. The integration of conventional and microwave heating is simulated and subsequently optimized experimentally to attain a significant increase in nanowire yield under steady-state conditions with less than 15 min of residence time. The precise control over the rate in different reactor configurations governing nucleation, accelerated growth followed by slow growth to complete the conversion of precursor enables higher selectivity of nanowires with controllable dimensions resulting in 100 gm production per day using simple set-up. We systematically examined key reaction parameters, including the concentration of metal ions, residence time, and different reactor configurations. Our approach successfully yielded AgNWs with 40-60 nm diameter and 15 mu m length. The cost associated with this process for synthesizing AgNWs is less than 10\$ per gram. This study highlights the potential of continuous, high-throughput processes for controlling nanowire size and yield through advanced reactor engineering.

}, keywords = {Continuous synthesis, Microwave, Reactor design, Silver Nanowires}, issn = {1385-8947}, doi = {10.1016/j.cej.2024.155483}, author = {Sonawane, Jayesh R. and Kulkarni, Amol A.} } @article {49353, title = {Modular synthesis of unsymmetrical indolyl diketones from ynediones via sequential aza-Michael addition/C-H functionalization}, journal = {Organic \& Biomolecular Chemistry}, volume = {22}, year = {2024}, month = {OCT }, pages = {8152-8156}, type = {Article}, abstract = {

Herein, we disclose an efficient approach for the synthesis of unsymmetrical indolyl diketones from easily accessible 1,2-alkynediones involving a sequential aza-Michael addition/C-H Functionalization process. The two-step, one-pot strategy involves the aza-Michael addition of an aniline generating the N-aryl enaminones followed by iodine-mediated C-H functionalization.

}, issn = {1477-0520}, doi = {10.1039/d4ob00946k}, author = {Naveed, Abdul and Bag, Debojyoti and Sawant, Sanghapal D.} } @article {49245, title = {MOFite: a high-density lithiophilic and scalable metal-organic framework anode for rechargeable lithium-ion battery}, journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION}, volume = {63}, year = {2024}, month = {OCT }, type = {Journal Article}, keywords = {conjugated MOF, Energy storage, lithium ion battery, Metal-organic framework, scalable synthesis}, issn = {1433-7851}, doi = {10.1002/anie.202409256}, author = {Gaber, Safa and Mohammed, Abdul Khayum and Javaregowda, Bharathkumar H. and Martinez, Jose Ignacio and Sanchez, Pilar Pena and Gandara, Felipe and Krishnamoorthy, Kothandam and Shetty, Dinesh} } @article {49003, title = {Morphology tuning via linker modulation: metal-free covalent organic nanostructures with exceptional chemical stability for electrocatalytic water splitting}, journal = {Advanced Materials }, volume = {36}, year = {2024}, month = {MAR}, type = {Article}, abstract = {

The development of synthetic routes for the formation of robust porous organic polymers (POPs) with well-defined nanoscale morphology is fundamentally significant for their practical applications. The thermodynamic characteristics that arise from reversible covalent bonding impart intrinsic chemical instability in the polymers, thereby impeding their overall potential. Herein, a unique strategy is reported to overcome the stability issue by designing robust imidazole-linked POPs via tandem reversible/irreversible bond formation. Incorporating inherent rigidity into the secondary building units leads to robust microporous polymeric nanostructures with hollow-spherical morphologies. An in-depth analysis by extensive solid-state NMR (1D and 2D) study on H-1, C-13, and N-14 nuclei elucidates the bonding and reveals the high purity of the newly designed imidazole-based POPs. The nitrogen-rich polymeric nanostructures are further used as metal-free electrocatalysts for water splitting. In particular, the rigid POPs show excellent catalytic activity toward the oxygen evolution reaction (OER) with long-term durability. Among them, the most efficient OER electrocatalyst (TAT-TFBE) requires 314 mV of overpotential to drive 10 mA cm(-2) current density, demonstrating its superiority over state-of-the-art catalysts (RuO2 and IrO2).

}, keywords = {bi-functional electrocatalysts, chemically robust, hollow-spherical morphologies, imidazole-linked, inherent rigidity, metal-free, water splitting}, issn = {0935-9648}, doi = {10.1002/adma.202209919}, author = {Karak, Shayan and Koner, Kalipada and Karmakar, Arun and Mohata, Shibani and Nishiyama, Yusuke and Duong, Nghia Tuan and Thomas, Neethu and Ajithkumar, Thalasseril Govindankuttykaimal and Hossain, Munshi Sahid and Bandyopadhyay, Subhajit and Kundu, Subrata and Banerjee, Rahul} } @article {49358, title = {Multi-dimensional impact of captopril modification on human serum albumin}, journal = {International Journal of Biological Macromolecules}, volume = {274}, year = {2024}, month = {AUG}, pages = {133289}, type = {Article}, abstract = {

Captopril is a thiol drug, widely used for the management of hypertension and cardiovascular diseases. Reactive thiols are found to covalently modify the cysteines of plasma proteins and affect their structure and function. Human serum albumin (HSA) is prone to undergo modification by various low molecular weight compounds, including drugs. Cysteine34 (Cys34) in HSA has a free thiol group with antioxidant properties, considered to be the most redox-sensitive amino acid in plasma. Through mass-spectrometric analysis, we demonstrate for the first time that captopril forms a disulfide adduct at Cys34 residue and increases the protease susceptibility of HSA to trypsin. As evidenced by our biophysical and electron microscopy studies, HSA undergoes structural alteration, aggregation and morphological changes when treated with different captopril concentrations. Molecular dynamics studies further revealed the regions of secondary structural changes in HSA due to disulfide adduct formation by captopril at Cys34. It also elucidated the residues involved in the noncovalent interactions with captopril. It is envisaged that structural change in HSA may influence the efficacy of drug delivery as well as its own biological function. These findings may thus provide significant insights into the field of pharmacology intriguing further investigation into the effects of long-term captopril treatment.

}, keywords = {Captopril, Electron microscopy, Human serum albumin, Mass spectrometry, Molecular dynamic simulation, Spectrophotometry}, issn = {0141-8130}, doi = {10.1016/j.ijbiomac.2024.133289}, author = {Ghosh, Amrita and Jani, Vinod and Sonavane, Uddhavesh and Naphade, Anvi N. and Joshi, Rajendra and Kulkarni, Mahesh J. and Giri, Ashok P.} } @article {49458, title = {Multifunctional metabolites of Streptomyces kunmingensis BS19 from bamboo rhizosphere soil}, journal = {International Microbiology}, year = {2024}, month = {NOV}, type = {Article}, abstract = {

A pigmented bioactive molecule from\ Streptomyces kunmingensis\ BS19 was isolated, characterized, and evaluated for anti-infective, antiproliferative, and wound-healing properties. The yellow{\textendash}red pigment produced from the strain BS19 showed promising activity against methicillin-resistant\ Staphylococcus aureus\ (MRSA) and\ Mycobacterium tuberculosis. Extracellular bioactive pigment from the strain BS19 was produced by agar surface fermentation and purified through bioassay guided preparative HPLC-based purification. Based on the results of UV, FT-IR, GC{\textendash}MS,\ 1H NMR, and\ 13C NMR spectral analyses, the purified pigment was identified as a chromopeptide class of molecule with phenoxazinone chromophore. Its molecular weight was determined as the chemical formula C64H90N12O16\ and molecular weight 1283\ g/mol. It exhibited promising antimicrobial activity against\ Staphylococcus aureus\ (ATCC 1720) and antiproliferative activity against 14 types of human cancer cell lines. It showed good in vivo wound-healing activity in the rat model. The present study explored\ Streptomyces kunmingensis\ as a newly added source for the isolation of chromopeptide antibiotics for antimicrobial, wound-healing, and anticancer applications.

}, doi = {10.1007/s10123-024-00619-2}, author = {Sangeetha, Murthy and Sasirekha, Sivakumar and Mahendran, Jaganathan and Sivarajan, Anbalmani and Radhakrishnan, Manikkam and Manigundan, Kaari and Dastager, Syed G. and Sengottuvelu, Singaravel and Balagurunathan, Ramasamy} } @article {49400, title = {Multi-site red-edge excitation shift reveals the residue-specific solvation dynamics during the native to amyloid-like transition of an amyloidogenic protein}, journal = {Journal of Physical Chemistry B}, year = {2024}, month = {DEC}, type = {Article; Early Access}, abstract = {

Changes in water-protein interactions are crucial for proteins to achieve functional and nonfunctional conformations during structural transitions by modulating local stability. Amyloid-like protein aggregates in deteriorating neurons are hallmarks of neurodegenerative disorders. These aggregates form through significant structural changes, transitioning from functional native conformations to supramolecular cross-beta-sheet structures via misfolded and oligomeric intermediates in a multistep process. However, the site-specific dynamics of water molecules from the native to misfolded conformations and further to oligomeric and compact amyloid structures remain poorly understood. In this study, we used the fluorescence method known as red-edge excitation shift (REES) to investigate the solvation dynamics at specific sites in various equilibrium conformations en route to the misfolding and aggregation of the functional domain of the TDP-43 protein (TDP-43tRRM). We generated three single tryptophan-single cysteine mutants of TDP-43tRRM, with the cysteines at different positions and tryptophan at a fixed position. Each sole cysteine was fluorescently labeled and used as a site-specific fluorophore along with the single tryptophan, creating four monitorable sites for REES studies. By investigating the site-specific extent of REES, we developed a residue-specific solvation dynamics map of TDP-43tRRM during its misfolding and aggregation. Our observations revealed that solvation dynamics progressively became more rigid and heterogeneous to varying extents at different sites during the transition from native to amyloid-like conformations.

}, issn = {1520-6106}, doi = {10.1021/acs.jpcb.4c07067}, author = {More, Sonal R. and Jha, Santosh Kumar} } @article {49693, title = {Magnesium-catalyzed primary, secondary, and tertiary amide hydroboration}, journal = {Inorganic Chemistry}, volume = {64}, year = {2025}, month = {JUN}, pages = {13405-13414}, type = {Article}, abstract = {

Catalytic hydroboration of amides is highly important because the resultant amines are commonly found in natural products, pharmaceuticals, agrochemicals, dyes, and other applications. In comparison to the conventional reduction of amides using (over)stoichiometric reductants, hydroboration of amides using magnesium compounds represents a green and sustainable approach because magnesium is both Earth abundant and environmentally benign. However, there is only one report on magnesium-catalyzed deoxygenative hydroboration of secondary and tertiary amides. Here, we describe the synthesis and structural authentication of two new magnesium compounds (1 and 2) featuring a flexible PNP ligand and the utilization of 2 as a catalyst for the pinacolborane-mediated reduction of primary, secondary, and tertiary amides to amines. The reaction scope is explored, and a mechanism is proposed based on experimental and theoretical insights.

}, issn = {0020-1669}, doi = {10.1021/acs.inorgchem.5c01787}, author = {Mahata, Biplab and Devaraj, V. and Dash, Soumya Ranjan and Gonnade, Rajesh G. and Vanka, Kumar and Sen, Sakya S.} } @article {49518, title = {Magnesium-ligand cooperation in breaking the O-H and C-H bonds of water and diazoalkane}, journal = {Organometallics}, volume = {44}, year = {2025}, month = {MAR}, pages = {875-881}, type = {Article}, abstract = {

In our previous paper, we reported that the reaction of a tridentate nacnac ligand with a pendant picolyl group, with KHMDS and MgI2, resulted in the formation of a homoleptic hexacoordinate magnesium compound. Here, we show that the analogous reaction of the ligand with CH3MgBr led to a heteroleptic magnesium bromide species (1). Attempts to generate the magnesium hydride species from 1 led to the dearomatization of the pyridine ring, and the resulting product was a magnesium hydroxide (3) presumably generated due to an adventitious amount of water. The reaction of the ligand with nBu2Mg afforded a unique dearomatized magnesium species (2) in high yield. Theoretical calculations reveal the presence of a nonbonding orbital on the magnesium, susceptible to nucleophilic attack. Indeed, the reaction of 2 with H2O/D2O cleaves the O-H/D bond via magnesium-ligand cooperation and generates a magnesium hydroxide (4 and 5). In addition, 2 reacts with Me3SiCHN2 and cleaves the C-H bond to generate another unusual, well-defined magnesium compound with a bridging isocyanide moiety (6) via migration of the SiMe3 group from the carbon to the nitrogen atom. The latter can be described as a dimer of magnesium isocyanamide. DFT calculations were performed to understand the electronic structures of the synthesized molecules.

}, issn = {0276-7333}, doi = {10.1021/acs.organomet.5c00031}, author = {Sharma, Vishal and Dash, Soumya Ranjan and Vanka, Kumar and Gonnade, Rajesh G. and Sen, Sakya S.} } @article {49498, title = {Magnetically separable Br{\o}nsted acid catalyst for the synthesis of Bisguaiacol-F}, journal = {New Journal of Chemistry}, volume = {49}, year = {2025}, month = {FEB}, pages = {3273-3284}, type = {Article}, abstract = {

Currently, polycarbonates, epoxy resins, and plastics are commercially made from Bisphenol-A. However, BPA-containing materials are well known for causing major health problems and have been banned in several countries. To address this concern, Bisguaiacol-F (BGF) has been developed as a safer and more sustainable alternative to Bisphenol-A. We created a novel sulfonic acid-functionalized, magnetically separable heterogeneous Br \& oslash;nsted acid catalyst, [Fe3O4@SiO2-(Pr)3-N-Bu-SO3H][HSO4-], which was successfully utilized for the manufacture of BGF by condensing 37\% aq. formaldehyde with two molecules of guaiacol. The main objective for this reaction was to avoid using excess guaiacol while also completing the conversion of both starting components. Surprisingly, our manufactured catalyst promotes the complete conversion of aqueous formaldehyde and guaiacol into regioisomers such as pp {\textquoteleft}-BGF, mp {\textquoteleft}-BGF and op {\textquoteleft}-BGF with 62\%, 15\%, and 6\% selectivity, respectively. Our novel magnetically separable heterogeneous catalyst has improved catalytic activity in terms of starting material conversion and product distribution, which can be attributed to its unique structural characteristics. It contains a pendant -SO3H group that is connected to a lengthy butyl chain, making it conveniently accessible in the reaction. We have created the framework for a promising and environmentally aware approach to the synthesis of Bisguaiacol-F by meticulously optimizing reaction parameters such as time, temperature, reactant molar ratio, and catalyst loading. The catalyst was extensively characterized using acid-base titration, FT-IR, XRD, TGA, and NMR techniques to confirm the structure and reveal remarkable stability and activity. Notably, the catalyst demonstrated recyclability across six consecutive runs, with no noticeable reduction in its effectiveness. The catalytic activity was also tested for guaiacol condensation with a variety of aldehydes to create Bisguaiacol derivatives.

}, issn = {1144-0546}, doi = {10.1039/d4nj04624b}, author = {Tarade, Komal and Rode, Chandrashekhar and Kamble, Sanjay} } @article {49399, title = {Manganese-mediated cascade radical oxidative cyclization/1,6-conjugate addition of unsaturated oximes with p-quinone methides: facile access to β,β-diarylmethine substituted isoxazolines}, journal = {Chemistry-An Asian Journal}, volume = {20}, year = {2025}, month = {JAN}, type = {Article}, abstract = {

A simple and efficient strategy for the synthesis of structurally diverse beta,beta-diarylmethine substituted isoxazoline derivatives have been developed. This approach employs a manganese-promoted oxidative cyclization coupled with a 1,6-conjugate addition of unsaturated oximes to p-quinone methides. The key features of this study include the formation of C-O and C-C bonds through intramolecular and intermolecular interactions, facilitated by in situ generated iminoxyl radicals. beta,beta-diarylmethine substituted isoxazolines, bearing a wide range of functional groups, were isolated in high yields.

}, keywords = {p-Quinone methide, diarylmethine substituted isoxazolines, Iminoxy radical, Manganese catalyzed}, issn = {1861-4728}, doi = {10.1002/asia.202401079}, author = {Vara, Vijay and Thete, Kishor R. and Ghotekar, Ganesh S. and Muthukrishnan, M.} } @article {49704, title = {Manganese(i)-catalyzed dehydrogenative borylation of terminal alkynes}, journal = {Dalton Transactions}, volume = {54}, year = {2025}, month = {JUL}, pages = {10426-10432}, type = {Article}, abstract = {

Compounds containing carbon-boron bonds serve as valuable intermediates for constructing more complex molecules by transforming these bonds into other carbon-element bonds. The catalytic dehydrogenative borylation of carbon-hydrogen bonds using HBpin presents an appealing method for synthesizing carbon-boron bonds. While this approach has been extensively explored with noble metals for various types of carbon-hydrogen bonds, its application with manganese-based catalysts remains rare. This study explores a dehydrogenative borylation process employing an Earth-abundant transition metal catalyst, FcbpyMn(CO)3Br (Mn(i)), in combination with HBpin under mild conditions. Arylalkynes featuring electron-withdrawing, electron-donating, and heteroaryl substituents yielded good to excellent results. Thorough DFT calculations were performed to understand the mechanism.

}, issn = {1477-9226}, doi = {10.1039/d5dt00577a}, author = {Ghanwat, Pratiksha B. and Bora, Debashree and Pandya, Rinu and Vanka, Kumar and Saha, Biswajit and Sen, Sakya S.} } @article {49530, title = {Material selection for enhanced performance in anion exchange membrane water electrolyzers: a study of membranes and gaskets}, journal = {Industrial \& Engineering Chemistry Research}, volume = {64}, year = {2025}, month = {MAR}, pages = {7211-7219}, type = {Article}, abstract = {

Anion exchange membrane water electrolyzer (AEMWE) is an emerging technology for large-scale hydrogen production, where membrane electrode assembly (MEA) plays a critical role in the electrolyzer efficiency. This study investigates the effects of different membranes (Piperion, Aemion, and Sustainion) and gaskets (Viton, poly(tetrafluoroethylene) (PTFE), and Silicon) using a non-platinum group metal (non-PGM) bifunctional electrocatalyst under fixed compression and flow rates. Membrane properties such as ionic resistance and diffusion and gasket properties like thermal suitability and compressibility significantly affect the overall performance of AEMWE. The results indicate that Sustainion and Aemion membranes are best suited for lab-scale and industrial applications, respectively, while Silicon and PTFE gaskets are optimal for corresponding scales. Understanding these effects can help to improve the efficiency and guide material selection. This study provides valuable insights for researchers developing AEMWE technology, enabling advancements from laboratory research to megawatt-level industrial hydrogen production and supporting the transition to clean-energy solutions.

}, issn = {0888-5885}, doi = {10.1021/acs.iecr.4c04336}, author = {Singh, Kailash and Selvaraj, Kaliaperumal} } @article {49717, title = {Mechanical flexibility, photosalience, and acidochromism of benzylidene indanone-based molecular crystals}, journal = {Crystal Growth \& Design}, volume = {25}, year = {2025}, month = {JUN}, pages = {4481-4493}, type = {Article}, abstract = {

Molecular crystals that respond to multiple external stimuli are of great interest in smart, responsive materials in various fields. However, the integration of multiple responsive properties within the same crystal still remains a significant challenge for materials scientists due to the complex structural and electronic interactions. Previous studies on benzylidene indanone-based molecular crystals have shown only mechanical plasticity; however, we design crystals to elicit diverse responses to external stimuli, including mechanical stress, light, and acid vapor. Herein, we report two benzylidene indanone derivative-based crystals 1 and 2. Crystal 1 is mechanically brittle and exhibits light-induced photosalient splitting and jumping, attributed to [2 + 2] cycloaddition facilitated by the presence of a vinyl moiety. On the other hand, crystal 2 demonstrates anisotropic mechanical flexibility, exhibiting elasticity on one face and plasticity on alternate faces. Furthermore, crystals 1 and 2 both display reversible acidochromism in response to acid vapor. A detailed structure-property correlation has been established to elucidate the distinct mechanical responses of these molecular crystals. The development of such multistimuli-responsive smart materials holds significant potential for applications in flexible acid sensors, multifunctional responsive smart devices, and actuators, paving the way for advanced smart or intelligent molecular materials with tunable mechanical and optical properties.

}, issn = {1528-7483}, doi = {10.1021/acs.cgd.5c00389}, author = {Ahamed, Riyaaz and Bhowmik, Aritra and Mishra, Manish Kumar and Ghosh, Soumyajit} } @article {49848, title = {Mechanochemical large-scale rapid synthesis of ultrapure sodium hexafluorophosphate}, journal = {ChemPlusChem}, volume = {90}, year = {2025}, month = {JUL}, type = {Article}, abstract = {

Among the sodium battery electrolytes, sodium hexafluorophosphate (NaPF6) exhibits superior conductivity, anodic stability, and stable cathode electrolyte interface compared to other electrolytes. Therefore, the synthesis of pure NaPF6 through a simple process is very important. Usually, NaPF6 is synthesized using HF. In our approach, NaPF6 is synthesized by grinding dry ammonium hexafluorophosphate (NH4PF6) and sodium metal. Sodium injects an electron into the ammonium ion, which results in the formation of ammonia and hydrogen. The gram scale synthesis is completed in about 30 min. Purification of the product is not needed. The product purity is confirmed by various spectroscopic and electrochemical techniques. Usually, NaPF6 comprises NaF, HF, and solvents as impurities that affect the performance of SIBs. It has been confirmed that the NaPF6 synthesized by our mechanochemical approach in the absence of solvent is devoid of impurities despite the absence of product purification step. Furthermore, the synthesis of pure NaPF6 (250 g) is demonstrated using a grinder used as household item in cooking Indian pancakes, which costs about 300 USD. The duration of the synthesis of 250 g pure NaPF6 is 1 h. The purity of this sample is comparable to that of NaPF6 (5 g) synthesized using mortar and pestle.

}, keywords = {ammonium hexafluorophosphate, Batteries, carbonates, sodium hexafluorophosphate, sodium vanadium phosphate}, issn = {2192-6506}, doi = {10.1002/cplu.202400640}, author = {Senthilkumaran, Marimuthu and Javaregowda, Bharathkumar H. and Rajendran, Prakash Babu and Balasubramanian, Rajalakshmi and Ajithkumar, Thalasseril G. and Ravindranathan, Sapna and Krishnamoorthy, Kothandam} } @article {49808, title = {Membrane remodeling by the caveolin-1 8s oligomeric complex}, journal = {Biophysical Journal}, volume = {124}, year = {2025}, month = {OCT}, pages = {3206-3216}, type = {Article}, abstract = {

Caveolin-1 is a scaffolding protein crucial for the formation of caveolae, specialized membrane structures that are involved in diverse cellular processes such as endocytosis, mechanosensing, and lipid regulation. Recently, a unique structure of the 8S oligomeric complex of caveolin-1 was resolved by cryoelectron microscopy, providing a foundational basis for understanding its molecular mechanisms. In this study, we probe the membrane interactions of the oligomeric caveolin-1 complex in membrane lipid bilayers and vesicles. We performed coarse-grained molecular dynamics simulations to delineate the interactions of the palmitoylated and nonpalmitoylated caveolin-1 with multicomponent membranes. During the simulations, the caveolin-1 complex binds to the membranes, partially to one of the leaflets in a shallow monotopic arrangement. A remodeling of the lipids in its vicinity of the complex was observed in both vesicles and planar bilayers. However, the caveolin-1 complex binds to vesicles without inducing any significant change to the curvature, whereas it appears to induce increased curvature in the planar bilayers leading to the formation of highly curved nanodomains. Cholesterol and phosphoserine lipid enrichment, hallmarks of caveolin-1 binding, were observed in a membrane topology-dependent manner. The differential cholesterol clustering observed between vesicles and bilayers highlights the curvature-dependent nature of caveolin-1-mediated lipid organization. Our work highlights the dual significance of lipid organization and membrane topology in the functional dynamics of caveolin-1, shedding light on its role in inducing and sensing membrane curvature, which is pivotal for various cellular processes. SIGNIFICANCE The rather unanticipated experimental structure of the oligomeric complex of caveolin-1 has opened up multiple questions such as how caveolin-1 interacts with cell membranes and how curvature can be induced or stabilized by a relatively flat protein complex. Here, we identify the molecular mechanisms underlying membrane curvature by caveolin-1 using coarse-grained molecular dynamics simulations. We show that the caveolin-1 complex can bind in a shallow monotopic arrangement and initiate clustering cholesterol and phosphoserine lipids. In vesicles, caveolin-1 binding does not lead to differences in curvature, but binding to planar bilayer leads to the formation of highly curved nanodomains. Our work is an important step to identify novel mechanisms of caveolin-1 stabilized or induced membrane curvature.

}, issn = {0006-3495}, doi = {10.1016/j.bpj.2025.08.019}, author = {Malshikare, Hrushikesh and Sengupta, Durba} } @article {49706, title = {Mesoporous Fe2O3-TiO2 integrated with plasmonic Ag nanoparticles for enhanced solar H2 production}, journal = {Chemistry-An Asian Journal}, volume = {20}, year = {2025}, month = {MAY}, type = {Article}, abstract = {

Present work describes a sol-gel assisted one-pot synthesis of mesoporous Fe2O3-TiO2 nanocomposites (TiFe) with different Ti : Fe ratios, and fabrication of Ag-integrated with TiFe nanocomposites (TiFeAg) by a chemical reduction method and demonstrated for high solar H2 generation activity in direct sunlight. Enhanced solar H2 production is attributed to the light absorption from entire UV+Visible region of solar spectrum combined with Schottky (Ag-semiconductor) and heterojunctions (TiO2-Fe2O3), as evidenced from HRTEM and various characterization studies. TiFeAg-2 thin film (1 wt \% Ag-loaded TiFe-4) displayed the highest activity with a solar H2 yield of 7.64 mmol h-1g-1, which is 48 times higher than that of bare TiO2 and 5 times higher in thin film form compared to its powder counterpart. Schottky and heterojunctions formed at the interface efficiently separate the charge carriers and increase the hydrogen production activity. The highest H2 production activity of TiFeAg-2 is partly attributed to the heterogeneous distribution of Fe3+ and metallic Ag-species with relatively high Ag/Ti surface atomic ratio. A plausible photocatalytic reaction mechanism on TiFeAg nanocomposite may involve the direct electron transfer from both Fe2O3 and TiO2 to Ag nanoparticles which are subsequently utilized for the reduction of H+ to H2.

}, keywords = {energy conversion, green hydrogen, Photocatalysis, Solar harvesting, water splitting}, issn = {1861-4728}, doi = {10.1002/asia.202401664}, author = {Mani, Sunesh S. and Rajendran, Sivaraj and Saju, Simi and Babu, Bindhya M. and Mathew, Thomas and Gopinath, Chinnakonda S.} } @article {49705, title = {Metabolomic profiling unravels the role of sphingolipid pathways in spot blotch resistance in wheat}, journal = {Acta Physiologiae Plantarum}, volume = {47}, year = {2025}, month = {JUN}, pages = {67}, type = {Article}, abstract = {

Spot blotch, caused by the soil- and air-borne fungal pathogen Bipolaris sorokiniana, is a major threat to wheat production. The disease is reaching epidemic proportions in wheat-growing areas, particularly in South Asia, South America, Africa, and Australia. In India, over 25 million hectares of wheat-growing area is threatened by this disease. A systematic study of metabolites can provide insights into the molecular basis of this disease. In the present study, we evaluated the impact of B. sorokiniana inoculation on two wheat varieties, Chirya3 (resistant to spot blotch) and DDK1025 (susceptible to spot blotch). We performed time-course non-targeted metabolite profiling of the pathogen-inoculated and mock-inoculated plants using liquid chromatography coupled with high-resolution mass spectrometry (LC-HRMS). Multivariate analysis was performed to construct a comprehensive statistical workflow, which led to the defined {\textquoteleft}{\textquoteleft}metabolomic phenotypes{\textquoteright}{\textquoteright}. Modeling by Orthogonal Projection to Latent Structures-Discriminant Analysis (OPLS-DA) revealed significant metabolites in responses of the resistant and susceptible varieties to pathogen inoculation. A total of 699 metabolites displayed significant variations during the progression of infection. B. sorokiniana-inoculated Chirya3 exhibited high levels of some metabolites, such as sphingolipids, cysteine, phenylalanine, shikimates, etc. The study revealed that sphingolipid pathways are critical in resistance mechanisms contributing to enhanced lignification and disease resistance in wheat.

}, keywords = {Cochliobolus sativus, High-resolution mass spectrometry, LC-HRMS, Metabolite profiling, OPLS-DA, plant-pathogen interaction}, issn = {0137-5881}, doi = {10.1007/s11738-025-03813-5}, author = {Yadav, Sagar and Maiti, Saborni and Mundhe, Swapnil and Kadoo, Narendra} } @article {49534, title = {Metal deficiency tuned charge transfer in intermetallic Ni2-xSn (x =0.37-0.65) enhances selective conversion of furfural to furfuryl alcohol towards the theoretical limit}, journal = {Journal of Materials Chemistry A}, volume = {13}, year = {2025}, month = {FEB}, pages = {6042-6048}, type = {Article}, abstract = {

Heterogeneous catalysis facilitated by intermetallic nanoparticles has recently been the subject of increased scrutiny, given the enhanced selectivity and stability they bestow on many chemical reactions compared to their monometallic components. This paper explores a series of Ni-Sn (Ni2-xSn, where x = 0.65, 0.5, 0.37) intermetallic compounds supported on a high-surface-area support, SBA-15, as catalysts for the selective hydrogenation of furfural to furfuryl alcohol. Rietveld refinements of the X-ray diffraction data show catalysts with mixed intermetallic phases that assist in the catalysis. At the same time, X-ray photoelectron spectroscopy (XPS) studies and X-ray absorption studies indicate the role played by charge transfer from Sn to Ni for the catalysis. Selectivity to the desired furfuryl alcohol in all the intermetallic samples was high (\>97\%), but Ni1.35Sn had a relatively lower conversion than the other intermetallic compounds.

}, issn = {2050-7488}, doi = {10.1039/d4ta06383j}, author = {Cherevotan, Arjun and Singh, Ashutosh Kumar and Yadav, Anish and Maligal-Ganesh, Raghu V. and Raj, Jithu and Pulparambil, Anu and Goud, Devender and Vinod, Chathakudath P. and Peter, Sebastian C.} } @article {49618, title = {Methoxyl-containing hyper-crosslinked polymer from largely bio-based biphenyl methyl ether and its application in lithium-sulfur battery}, journal = {Reactive \& Functional Polymers}, volume = {207}, year = {2025}, month = {FEB}, pages = {106139}, type = {Article}, abstract = {

A new biphenyl methyl ether viz 2,2 {\textquoteleft},3,3 {\textquoteleft}-tetramethoxy-5,5 {\textquoteleft}-bis(methoxymethyl)-1,1 {\textquoteleft}-biphenyl (TBMB) was synthesized starting from vanillin via three-step reaction sequence. The self-polycondensation of TBMB by employing two Bronsted acid catalysts, viz, p- toluenesulfonic acid (PTSA) and trifluoromethanesulfonic acid (TFSA) led to the formation of organic hyper-crosslinked polymers (HCPs) containing built-in methoxyl groups. HCPs were characterized by FTIR, solid state 13 C NMR, XPS, XRD, TGA, BET, and FESEM analysis techniques. HCPs synthesized using PTSA (HCP-PTSA) and TFSA (HCP-TFSA) exhibited a Brunauer-Emmett-Teller (BET) surface area of 480 +/- 5 and 590 +/- 4 m2/g, respectively and consisted of hierarchical pore structures with both micropores and mesopores. HCP-TFSA was evaluated as an active coating layer on conventional polypropylene (PP) separator in lithium-sulfur batteries to suppress the polysulfide shuttling on account of the ability of methoxyl groups to anchor soluble polysulfide species via coordination. The significant polysulfide adsorption capacity and improved cycling stability with a capacity of 617.2 mAh g- 1 at 0.5C and 99\% capacity retention highlighted the potential of porous HCP containing built-in methoxyl groups in the development of attractive lithium-sulfur battery systems.

}, keywords = {Active coating layer, bio-based, Biphenyl methyl ether, Hyper-crosslinked polymer, lithium-sulfur battery, Methoxyl groups, Self-polycondensation}, issn = {1381-5148}, doi = {10.1016/j.reactfunctpolym.2024.106139}, author = {Wale, Apparav K. and Das, Anoushka K. and Patil, Nita R. and Shelke, V. Manjusha and Ambade, V. Ashootosh and Wadgaonkar, Prakash P.} } @article {49532, title = {MH-PCTpro: a machine learning model for rapid prediction of pressure-composition-temperature (PCT) isotherms}, journal = {Iscience}, volume = {28}, year = {2025}, month = {APR }, pages = {112251}, type = {Article}, abstract = {

We present a machine-learning powered Metal Hydride{\textquoteright}s Pressure-Composition-Temperature isotherm Predictor (MH-PCTpro) for metal compositions. To train the MH-PCTpro, an experimental database of PCT isotherms is built from published literature. The database comprises over 14,000 data points extracted from 237 PCT isotherms representing 138 distinct compositions. The dataset encompasses more than 25 elements and spans a broad spectrum of absorption temperatures (263-653 K) and hydrogen pressures (0.001-40 MPa). The model is validated on a wide range of alloy families and its predictions are consistent with experimental results. The model also captures temperature-dependent variations in plateau pressure, enabling determination of enthalpy and entropy of hydride formation through Van{\textquoteright}t Hoff plots. Hence, MH-PCTpro can be used as an ML tool for guiding PCT experiments, offering PCT isotherm predictions and valuable thermodynamic insights into materials suitable for solid-state hydrogen storage.

}, doi = {10.1016/j.isci.2025.112251}, author = {Verma, Ashwini and Joshi, Kavita} } @article {49910, title = {Microbiome knowledge graph as a tool to understand bacteria-host associations}, journal = {Archives of Microbiology}, volume = {207}, year = {2025}, month = {AUG}, pages = {222}, type = {Article}, abstract = {

Gut bacteria are well known to significantly influence human health and physiology. Knowledge Graph (KG) can effectively integrate the heterogenous factors modulating gut bacteria-host associations. Limited studies describe the construction and application of KGs capturing these associations for domain experts. This work outlines a methodology for constructing microbiome-centric KG and demonstrates how it enhances conventional microbiome data analysis workflows. Towards construction and deployment of this domain centric KG, methodologies involved in collection of data, selecting relevant entities and relationships, and preprocessing them are discussed. Key relevant entities include bacteria, host genetic and immune factors, chemicals and diseases. The KG construction in both RDF (Resource Description Framework) and LPG (Labeled Property Graph) models are demonstrated. Comparison of the querying techniques in both these models and applications of the KG using biologically relevant case studies are also presented. Overall, the work is intended to provide domain experts with a complete protocol for construction of a microbiome-centric KG starting from entity selection and schema design to utilizing the KG for microbiome data analysis and hypothesis generation.

}, keywords = {Bacteria-host association, Bioinformatics, Knowledge graph, Knowledge graph question answering, Microbiome}, issn = {0302-8933}, doi = {10.1007/s00203-025-04413-0}, author = {Pudavar, Anand Eruvessi and Baksi, Krishanu Das and Pokhrel, Vatsala and Kuntal, Bhusan K.} } @article {50001, title = {Microgels of hydrophobically modified-ethyl hydroxy ethyl cellulose (HM-EHEC) with 5-flurouracil for drug delivery applications}, journal = {Research Journal of Biotechnology}, volume = {20}, year = {2025}, month = {AUG}, pages = {212-218}, type = {Article}, abstract = {

The polysaccharides (e.g. celluloses and proteins) which form the basic building blocks of life, are gaining increased interest in recent times for researchers to develop newer health care products from renewable bio-polymers which are cheaper and easily available with different desirable properties. Gels are highly swollen three dimensional networks of hydrophilic polymers cross-linked by physical or chemical interactions. Our focus was to design and develop a novel microgel system which would effectively deliver the anti-cancer drug to the targeted site by slow and sustained release for longer times. The water soluble hydrophobically modified ethyl hydroxy ethyl cellulose (HM-EHEC) biopolymer was used in the synthesis of microgels by Michael-type addition reaction between the primary hydroxyl groups of HM-EHEC and Divinyl sulphone (DVS) crosslinker using water-in-oil emulsion technique. The microgels obtained were spherical in shape having flower type morphology with average size of 5 to 8 μm. The anti-cancer drug 5-Flurouracil (5-FU) drug was successfully incorporated and around 56\% of the 5-FU was released in 72 hours with a loading efficiency of 95\%.

The cell viability (MTT assay) studies confirmed the cycto-toxicity on the MDA-MB 231 breast cancer cell line. There was an increase in the cell death with increase in the concentration of microgel containing drug concentration. The HM-EHEC microgels could be effectively used in the form of a topical cream in the skin and breast cancer for on-site slow and targeted delivery.

}, doi = {10.25303/2010rjbt2120218}, author = {Wali, Ashwini and Badiger, Manohar} } @article {49619, title = {Mimicking characteristics of cast iron for enhanced electrocatalytic dehydrogenation of methane}, journal = {Fuel}, volume = {381}, year = {2025}, month = {FEB}, pages = {133674}, type = {Article}, abstract = {

Enhancing the efficiency of methane dehydrogenation through chemical modification of electrocatalytic iron surfaces with impurities that resemble cast iron properties is demonstrated computationally using Density Functional Theory methodologies. Investigating methane dehydrogenation on thermally stable Fe surfaces with discrete planes and anchoring impurities such as Al, C, and Si minimized reduction barriers. Electrochemical treatment of methane on these robust surfaces yields clean hydrogen and carbon-based compounds, such as carbon nanomaterials and carbon black. As for the most efficient active sites for enhanced methane dehydrogenation, the active plane 100 with 5.5 \% C impurities and 0.51 eV reduction barrier is determined to be the most dependable, followed by the active plane 110 with 5.5 \% Si impurities and the lower 0.98 eV reduction barrier. Utilizing CI-NEB (Nudged Elastic Band), the dissociation barrier investigation established the electrolytic catalysts{\textquoteright} performance. This work paves the way for experimentalists and demonstrates the economic viability of Fe-based catalysts for the Catalytic Dehydrogenation of Methane.

}, keywords = {carbon black, Density Functional Theory (DFT), Dry methane reforming (DMR), Electrochemical methane dehydrogenation, Fe surface catalyst}, issn = {0016-2361}, doi = {10.1016/j.fuel.2024.133674}, author = {Verma, Tushar Singh and Devi, R. Nandini and Krishnamurty, Sailaja} } @article {49803, title = {Mobile RNAs and proteins: impacts on plant growth and productivity}, journal = {Journal of Experimental Botany}, volume = {76}, year = {2025}, month = {SEP}, pages = {3927-3942}, type = {Review}, abstract = {

Short- and long-distance mobile signals (mobile RNAs and proteins) are integral parts of the local and systemic communications that coordinate various physiological processes at the whole-plant level and have far-reaching impacts on plant productivity. In this review, we aim to provide a comprehensive description of the integral roles of these mobile signals in controlling phenotypic traits and plant productivity. We describe how key mobile RNAs (mRNAs, small RNAs, and long non-coding RNAs) and proteins (including RNA-binding proteins) function as vital regulators of multi-faceted aspects of phenotypic traits that ultimately govern plant productivity, such as the formation of the shoot apical meristem, leaf morphology, root architecture, flowering, ripening of fleshy fruits, tuberization, crop yield, and abiotic stress responses. We also describe recent advances in the study of macromolecular transport mechanisms, such as cyclophilin-mediated transport and extracellular vesicle-based signal delivery, as well as the identification of novel signature motifs on mobile RNAs. In addition, we consider the discovery of new mobile signals and highlight how these signals can potentially be explored with advanced biotechnological interventions, virus-induced flowering, genome-editing tools, and emerging breeding approaches (e.g. the xenia-based mobile RNA delivery system for fleshy fruits) with the aim of designing strategies for enhancing valuable phenotypic traits and improving plant productivity. Mobile RNAs and proteins act as key regulators of shoot apical meristem development, leaf morphology, root architecture, flowering, fleshy fruit ripening, tuberization, yield, and responses to abiotic stresses in plants.

}, keywords = {Long non-coding RNA, mobile protein, mobile RNA, plant productivity, RNA-binding protein, small RNA}, issn = {0022-0957}, doi = {10.1093/jxb/eraf185}, author = {Kondhare, Kirtikumar R. and Bhide, Amey J. and Banerjee, Anjan K.} } @article {50000, title = {Modification of some steps in the synthesis of Ivacaftor by mechano-chemical approach}, journal = {Sustainable Chemistry for Climate Action}, volume = {7}, year = {2025}, month = {DEC}, pages = {100097}, type = {Article}, abstract = {

Recently implementation of the mechano-chemistry approach for carrying out some of the steps in the synthesis of API{\textquoteright}s, is considered an attractive and environment friendly approach as it permits solvent-free reactions or the use of activators for the reaction, making the process efficient and economical. In this study, we focused on the modification of some steps in the drug Ivacaftor, which is one of the most expensive drugs in the market. For the first time, a mechano-chemical approach was employed to replace some steps in the synthesis of Ivacaftor. One of the fragment 5-amino-2,4-di-tert-butyl-phenol (5) required in the synthesis of Ivacaftor was prepared in two steps from commercially available 2, 4-bis(1,1-dimethylethyl)-5-nitrophenyl methyl carbonate (6) by mechano-chemistry approach in good yields. In the last step, fragment 5-amino-2,4-di-tert-butyl-phenol (5) was coupled with 4-quinolone-3-carboxylic acid\ (4)\ using mechano-chemistry to obtain Ivacaftor (1) in good yields. The advantage of this methodology was it avoided the use of solvent in all three steps of ivacaftor synthesis, making the process efficient and economical.

}, doi = {https://doi.org/10.1016/j.scca.2025.100097}, author = {Bankar, Shubham R. and Jadhav, Vrushali H.} } @article {49975, title = {Modulation in surface properties by Ni doping in Na2Ti3O7: effect on dry reforming of methane}, journal = {ACS Applied Engineering Materials}, volume = {3}, year = {2025}, month = {MAY}, pages = {1503{\textendash}1512}, type = {Article}, abstract = {

Dry reforming of CH4\ using CO2\ is considered as an excellent process for converting two greenhouse gases to platform chemicals. However, the challenge is severe coking as well as sintering and consequent deactivation in the absence of steam as in the more prevalent steam reforming. Here, we present a layered Ti-based oxide with appropriate basicity to facilitate CO2\ adsorption and active metal Ni incorporated in the lattice sites to minimize sintering. Ni-doped Na2Ti3O7\ was synthesized using the sol{\textendash}gel method and subsequently characterized and screened in dry reforming of methane. Characterization results indicate the successful formation of the monoclinic phase of Na2Ti3O7. The variant Na2Ni0.2Ti2.8O7, which contains a higher concentration of Ni, exhibited improved reducibility and basicity, as determined through H2-TPR and CO2-TPD analysis. The presence of hydroxide, carbonate, and bicarbonate species was confirmed via X-ray photoelectron spectroscopy (XPS) and diffuse reflectance infrared Fourier transformation (DRIFT) studies, leading to increased conversion of CH4\ and CO2\ over extended periods with the Na2Ti2.8Ni0.2O7\ catalyst. Basic Ti{\textendash}OH groups replenished under reaction conditions may play a vital role in reducing coke formation in this catalyst. Post-reaction characterization revealed phase transformations in low Ni content catalysts, as evidenced by X-ray diffraction (XRD) and RAMAN analysis. Additionally, the suppression of coke formation and morphological changes were assessed through thermogravimetric analysis (TGA) and field emission scanning electron microscopy (FESEM) analyses in Na2Ti2.8Ni0.2O7\ catalyst, respectively. The study highlighted the significant influence of elevated Ni concentrations on phase stability and conversion efficiency in the dry reforming of methane. This also evidences the importance of defects created by appropriate doping, which modulates the surface properties facilitating coke gasification.

}, doi = {https://doi.org/10.1021/acsaenm.5c00025}, author = {Ghodke, Seema R. and Devi, R. Nandini} } @article {49767, title = {Modulation of lithium ion transport and cycling stability using rigid and flexible urethane moieties on the backbone of polymers}, journal = {ACS Applied Materials \& Interfaces}, volume = {17}, year = {2025}, month = {NOV }, pages = {63784-63791}, type = {Article}, abstract = {

Graphite is the anode of choice for lithium-ion batteries. Due to volume change and poor conductivity of inorganic materials, they do not show comparable performance to that of graphite. Conjugated polymers are attractive because of their modularity and ease of synthesis. Herein, we report three polymers based on diketopyrrolopyrrole (DPP) as the anode. In an energy device, stored charges are due to a diffusive and capacitive component. Increasing the capacitive component is a challenge in both organic and inorganic systems. In our polymers, we installed urethane moieties that increase the capacitive component. The excellent Li+ ion transporting urethane moiety is part of the polymer chain. The Li+ ion transport is also impacted by the packing of the polymer chain. Therefore, the DPP units and urethane moieties are connected with either an alkyl chain, phenyl or biphenyl. The polymers with either alkyl or phenyl spacers showed stable cycling stability over 4000 charge-discharge cycles. On the other hand, the specific capacity of the batteries comprising a polymer with biphenyl started decreasing after 500 charge-discharge cycles. This is due to the solubility of the polymer in the battery electrolyte. The polymer with a phenyl spacer showed a higher Li+ ion diffusion coefficient due to the space generated between the polymer chains. The X-ray photoelectron spectroscopy analysis showed that the Li+ ions are bound to carbonyls, indicating the role of urethane in the charge transport. The polymer with an alkyl spacer showed a very high specific capacity of 600 mAh/g (1500th cycle) at a current density of 0.2 A/g, which is much higher than the theoretical capacity of graphite (372 mAh/g). The charge storage in all these polymers is dominated by a capacitive component, with the highest metric of 81\% shown by a polymer with an alkyl spacer.

}, keywords = {Cycling stability, diketopyrrolopyrrole, high capacity, lithium-ion battery, non-conjugatedpolymer, urethane}, issn = {1944-8244}, doi = {10.1021/acsami.5c15080}, author = {Kargude, Radhakisan and Rajendran, Prakash Babu and Kika, Sharmin Percy and Krishnamoorthy, Kothandam} } @article {49999, title = {Moisture- responsive controlled-release herbicide system using guar gum and nano cellulose for sustainable weed management in rainfed agriculture}, journal = {Results in Engineering}, volume = {27}, year = {2025}, month = {SEP}, pages = {106576}, type = {Article}, abstract = {

Weed management poses a significant challenge in rainfed agricultural system, with chemical control being the predominant strategy due to its expeditious nature. However, the efficacy of herbicides in these systems is heavily dependent on optimal soil moisture, making the application of pre-emergence herbicides difficult due to erratic rainfall patterns. Sudden rainfall events post-sowing can result in sticky or muddy fields, complicating the application process and leading to infrequent use of pre-emergence herbicides in rainfed agriculture. To address these challenges, an innovative approach was developed involving the herbicide molecules entrapment in hydrogel matrices synthesized from biopolymers. This study focuses on the design and preparation of atrazine-loaded hydrogel using guar gum and nanocellulose, aimed at managing weeds in maize crops, which are prevalent in rainfed regions. The paper details the protocol for synthesizing the hydrogels and entrapment of atrazine, characterizing the formulations, and conducting pot validation trials to assess phytotoxicity and weed control efficacy compared to commercial atrazine application. The results demonstrated high water retention capacities and entrapment efficiency of the hydrogel for preferable application. FTIR analysis confirmed the presence of atrazine at 802 cm-1\ and other excipients in the encapsulated formulations, while XRD analysis verified the presence of nanocellulose. The release pattern indicated a sustained and controlled release of atrazine from the hydrogels over 40 h in-vitro studies, compared to the complete dissolution of pure atrazine within three hours. Screening trial further validated the crop safety and improved weed control efficiency of the entrapped formulations relative to commercial atrazine. The encapsulated formulations using biopolymer-based hydrogels show promise as a viable alternative for weed management in rainfed agriculture, offering controlled herbicide release and improved application efficiency under variable moisture conditions.

}, doi = {https://doi.org/10.1016/j.rineng.2025.106576}, author = {Prasanna, Jakku and Marimuthu, S. and Gowtham, G. and Shanmuganathan, K. and Lakshmanan, A. and Chandana, Pebbeti and Karthikeyan, S. and Somasundaram, E.} } @article {49985, title = {Molecular determinants of Neu5Ac binding to a tripartite ATP independent periplasmic (TRAP) transporter}, journal = {Elife}, volume = {13}, year = {2025}, month = {FEB}, type = {Article}, abstract = {

N\ -Acetylneuraminic acid (Neu5Ac) is a negatively charged nine-carbon amino sugar that is often the peripheral sugar in human cell-surface glycoconjugates. Some bacteria scavenge, import, and metabolize Neu5Ac or redeploy it on their cell surfaces for immune evasion. The import of Neu5Ac by many bacteria is mediated by tripartite ATP-independent periplasmic (TRAP) transporters. We have previously reported the structures of SiaQM, a membrane-embedded component of the\ Haemophilus influenzae\ TRAP transport system, (Currie et al., 2024). However, none of the published structures contain Neu5Ac bound to SiaQM. This information is critical for defining the transport mechanism and for further structure-activity relationship studies. Here, we report the structures of\ Fusobacterium nucleatum\ SiaQM with and without Neu5Ac. Both structures are in an inward (cytoplasmic side) facing conformation. The Neu5Ac-bound structure reveals the interactions of Neu5Ac with the transporter and its relationship with the Na+\ binding sites. Two of the Na+-binding sites are similar to those described previously. We identify a third metal-binding site that is further away and buried in the elevator domain. Ser300 and Ser345 interact with the C1-carboxylate group of Neu5Ac. Proteoliposome-based transport assays showed that Ser300-Neu5Ac interaction is critical for transport, whereas Ser345 is dispensable. Neu5Ac primarily interacts with residues in the elevator domain of the protein, thereby supporting the elevator with an operator mechanism. The residues interacting with Neu5Ac are conserved, providing fundamental information required to design inhibitors against this class of proteins.

}, doi = {10.7554/eLife.98158.}, author = {Goyal, Parveen and Dhanabalan, KanagaVijayan and Scalise, Mariafrancesca and Friemann, Rosmarie and Indiveri, Cesare and Dobson, Renwick C. J. and Vinothkumar, Kutti R. and Ramaswamy, Subramanian} } @article {49441, title = {Molecular insights into the oleic acid accumulation in safflower}, journal = {Journal of the American Oil Chemists Society}, volume = {102}, year = {2025}, month = {FEB}, pages = {351-363}, type = {Article}, abstract = {

Most of the Indian safflower (Carthamus tinctorius L.) varieties produce oil rich in linoleic acid (LA, similar to 75\%) and low in oleic acid (OA, similar to 15\%). In the fatty acid biosynthetic pathway, the fatty acid desaturase 2 (FAD2) enzyme converts OA to LA. Safflower is reported to have 12-20 FAD2 genes. Gene expression analysis of four FAD2 genes during seed development in a high LA variety, PBNS-12, revealed high expression of FAD2-1 at 21 days after flowering (DAF), correlating with high LA accumulation. Fatty acid profiling of 448 Indian safflower germplasm accessions revealed four lines to have high (58\%-77\%) OA content, with NASF-39 having the highest OA content. Interestingly, all four high OA lines showed the same mutation in the FAD2-1 gene. The DNA sequence of FAD2-1 from the four high OA lines showed a deletion of C at the +606 position, resulting in a premature stop codon at the +733 position and a truncated protein of 244 amino acids. Hence, despite the high expression levels of FAD2-1 in NASF-39 at 18-21 DAF, it exhibited high OA (77\%). The dysfunctional nature of the truncated FAD2-1 in NASF-39 was evident in molecular docking studies with 1-stearoyl-2-oleoyl phosphatidylcholine. We also sequenced FATB, a thioesterase responsible for releasing stearic acid from acyl carrier protein for further desaturation to oleic acid, where an A773G substitution was observed. This resulted in E258G substitution in NASF-39 FATB compared to that of PBNS-12. This probably made the acyl-binding pocket of NASF-39 FATB unstable, contributing to high OA accumulation. Thus, the outcomes of this study can help develop super and ultra-high oleic safflower varieties through various genetics and genomics approaches.

}, keywords = {Carthamus tinctorius, FAD2, FATB, Fatty acid desaturase, fatty acid thioesterase, linoleic acid}, issn = {0003-021X}, doi = {10.1002/aocs.12892}, author = {Salunke, Gayatri and Badhe, Yogesh and Singh, Vrijendra and Ghorpade, Prakash and Hegde, Mahabaleshwar and Kadoo, Narendra} } @article {49414, title = {Molecular interactions of the pioneer transcription factor GATA3 With DNA}, journal = {Proteins-Structure Function and Bioinformatics}, volume = {93}, year = {2025}, month = {FEB}, pages = {555-566}, type = {Article}, abstract = {

The GATA3 transcription factor is a pioneer transcription factor that is critical in the development, proliferation, and maintenance of several immune cell types. Identifying the detailed conformational dynamics and interactions of this transcription factor, as well as its clinically important population variants will allow us to unravel its mode of action. In this study, we analyze the molecular interactions of the GATA3 transcription factor bound to dsDNA as well as three clinically important population variants by atomistic molecular dynamics simulations. We identify the effect of the variants on the DNA conformational dynamics and delineate the differences compared to the wildtype transcription factor that could be related to impaired function. We highlight the structural plasticity in the binding of the GATA3 transcription factor and identify important DNA-protein contacts. Although the DNA-protein contacts are persistent and appear to be stable, they exhibit nanosecond timescale fluctuations and several binding/unbinding events. Further, we identify differential DNA binding in the three variants and show that the N-terminal binding is reduced in two of the variants. Our results indicate that reduced minor groove width and DNA diameter are important hallmarks for the binding of GATA3. Our work is an important step towards understanding the functional dynamics of the GATA3 protein and its clinically significant population variants.

}, keywords = {DNA-protein interactions, GATA protein, Molecular dynamics simulations, molecular mechanism, population variants, transcription factor}, issn = {0887-3585}, doi = {10.1002/prot.26749}, author = {Gharui, Sowmomita and Sengupta, Durba} } @article {49559, title = {Molecular modeling of non-canonical intramolecular RNA triple helix structures predicted from TRIPinRNA and their in vitro biophysical structure validation}, journal = {Journal of Physical Chemistry B}, volume = {129}, year = {2025}, month = {APR}, pages = {4298-4308}, type = {Article}, abstract = {

RNA triple helices have traditionally been characterized by pyrimidine-type UA-U or CG-C triplets, with other base triplets considered to be destabilizing. However, the presence of non-canonical triplets in riboswitches and self-splicing introns suggests that triplexes containing longer stretches of such triplets may exist in the human genome too. Using molecular modeling, we investigated a chimeric triple helix derived from the FLRT2-AS1 lncRNA, confirming its stability over a 500 ns simulation. Biophysical analyses further support the formation of this triplex in vitro. Although these non-canonical structures exhibit less thermal stability compared to traditional UA-U triplets found in lncRNAs like metastasis associated lung adenocarcinoma transcript 1 and NEAT1, they may serve distinct biological functions, suggesting a dynamic and more temporal role in cellular processes. The triplex selected for this study is found in a human long non-coding RNA gene, paving the way for investigating the intriguing roles of these triple helices in cell biology.

}, issn = {1520-6106}, doi = {10.1021/acs.jpcb.5c00160}, author = {Rakheja, Isha and Panda, Gayatri and Maiti, Souvik and Ray, Arjun} } @article {49866, title = {A Molecular View of Lipid Nanoparticles: Insights into their Morphology and Structural Plasticity}, journal = {Small}, volume = {21}, year = {2025}, month = {OCT}, pages = {e05404}, type = {Review}, abstract = {

Lipid nanoparticles (LNPs) have emerged as versatile delivery vehicles for nucleic acid-based therapeutics. Despite their increasing importance, the molecular structure and physico-chemical characteristics of LNPs still remain unclear. In this review, the structural features and phase behavior of LNPs are highlighted. First, the various compositional elements, such as cationic lipids, helper lipids and sterols are discussed, illustrating their functional roles in the self-assembly and stability of LNPs. Molecular models derived from experimental and computational approaches are discussed to provide insights into the structural organization of the LNP components. The influence of sterols and helper lipids in modulating LNP architectures, including membrane fluidity and phase separation, which are key factors for both fusion potential and endosomal escape, is discussed. Variations in sterol content and headgroup chemistry can induce transitions from lamellar to non-lamellar structures, thereby influencing gene transfection outcomes. Further, how cationic lipids induce structural phase transitions, such as lamellar-to-hexagonal and inverse cubic rearrangements under physiological and acidic pH, mimicking extracellular and endosomal conditions, are described. These transitions play a pivotal role in ribonucleic acid (RNA) release and membrane fusion events. This comprehensive review allows to reconcile molecular and structural dynamics that would be necessary for rational design of RNA delivery systems.

}, keywords = {drug delivery, lipid nanoparticles, phase separation, vaccine delivery}, issn = {1613-6810}, doi = {10.1002/smll.202505404}, author = {Porte, Sudha and Vadhana, V. and Sengupta, Durba} } @article {49583, title = {Monitoring influenza A (H1N1, H3N2), RSV, and SARS-CoV-2 using wastewater-based epidemiology: A 2-year longitudinal study in an Indian megacity covering omicron and post-omicron phases}, journal = {Food and Environmental Virology}, volume = {17}, year = {2025}, month = {MAR}, pages = {3}, type = {Article}, abstract = {

{The bourgeoning field of wastewater-based epidemiology (WBE) for the surveillance of several respiratory viruses which includes Influenza A, H1N1pdm09, H3N2, respiratory syncytial viruses (RSV), and severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is of interest for public health concerns. However, there are few long-term monitoring studies globally. In this study, respiratory viruses were detected and quantified from 11 sewer sheds by utilizing reverse transcription-quantitative polymerase chain reaction analysis in Pune city, India, from Jan 2022 to Dec 2023. The RNA fragments of respiratory viruses were detected in sewage samples before clinical cases were reported, underscoring the potential of WBE for early detection and monitoring within the population. The Spearman correlation of wastewater viral copies was positively and significantly correlated with the clinically positive case of H1N1pdm09 (rho = 0.55

}, keywords = {Influenza A, Quantitative reverse transcription-PCR, Respiratory viruses, SARS-CoV-2, Wastewater-based epidemiology}, issn = {1867-0334}, doi = {10.1007/s12560-024-09618-y}, author = {Pramanik, Rinka and Nannaware, Kiran and Malik, Vinita and Shah, Priyanki and Sangewar, Poornima and Gogate, Niharika and Shashidhara, L. S. and Boargaonkar, Radhika and Patil, Dhawal and Kale, Saurabh and Bhalerao, Asim and Jain, Nidhi and Kamble, Sanjay and Dastager, Syed and Dharne, Mahesh} } @article {49944, title = {Morphology rearrangement by mixing of internally hydrogen-bonded nanoparticles comprising triazine-based amphiphilic diblock copolymers}, journal = {Macromolecules}, volume = {58}, year = {2025}, month = {NOV }, pages = {11611-11620}, type = {Article}, abstract = {

The self-assembly of block copolymers holds significant potential for designing functional nanoparticles in materials science, nanomedicine, and nanotechnology. While the self-assembly of amphiphilic diblock copolymers is relatively well understood, the influence of specific supramolecular interactions, particularly hydrogen bonding, in directing their morphological behavior remains largely unexplored. In this study, it was demonstrated that nanoparticles self-assembled in water/DMSO (75/25 vol/vol; 2 mg/mL) comprising amphiphilic diblock copolymers with a small amount of triazine-based guanine-cytosine (GCB) motifs incorporated in the hydrophobic block can undergo spontaneous rearrangement into new morphologies on mixing. For example, mixing spheres with vesicles resulted in spontaneous transformation into worms (nanofibers), and this transformation was accelerated at elevated temperature. The hydrogen bonding motif features three complementary hydrogen bonding sites on either side of the nucleobase unit, thereby having a Janus character. Amphiphilic diblock copolymers comprising dimethyl acrylamide (hydrophilic segment) and n-butyl acrylate (hydrophobic segment) were synthesized by reversible addition-fragmentation chain transfer (RAFT) polymerization with a variable content of acrylate monomer functionalized with the Boc-protected form of the GCB motif as part of the hydrophobic segment. The present work represents a completely new approach for controlling self-assembly processes, paving the way for the design of functional nanoparticles for a range of applications.

}, issn = {0024-9297}, doi = {10.1021/acs.macromol.5c01472}, author = {Haque, Farah and Thompson, Steven W. and Ishizuka, Fumi and van der Tol, Joost J. B. and Singh, Dharmendra and Sanjayan, Gangadhar J. and Zetterlund, Per B.} } @article {49620, title = {Multifunctional luminogens with synergy of aggregation-induced delayed fluorescence, two-photon absorption and photocurrent generation}, journal = {Chemical Communications}, volume = {61}, year = {2025}, month = {JAN}, pages = {1447-1450}, type = {Article}, abstract = {

In this study, we investigated the aggregation-induced delayed fluorescence (AIDF) properties of three luminogens - TN, TA, and TP. Our comprehensive theoretical analysis reveals a significant reduction in the Delta EST in their aggregated or solid-state, activating TADF, on a similar to mu s time-scale. Additionally, these luminogens demonstrate two-photon excited anti-Stokes photoluminescence emission and improved photocurrent generation, attributed to their strong charge transfer characteristics and longer singlet exciton lifetimes.

}, issn = {1359-7345}, doi = {10.1039/d4cc05113k}, author = {Chatterjee, Abhijit and Narayanan, Sundaravalli and Thorat, Sachin and Malik, Ajay J. and Ambhore, Madan D. and Narayanan, Aswini and Sihag, Anil Kumar and Babu, Sukumaran Santhosh and Lahiri, Mayurika and Hazra, Partha} } @article {49621, title = {Multifunctional NiO/Ti3+-TiO2 for concurrent water reduction and glycerol oxidation to value added products by sunlight driven photocatalysis}, journal = {Journal of Materials Chemistry A}, volume = {13}, year = {2025}, month = {JAN}, pages = {2105-2120}, type = {Article}, abstract = {

The present work describes the synthesis of bifunctional-mesoporous-self-doped Ti3+ containing NiO/TiO2 photocatalysts for concurrent utilization of e- and h+ to produce H2 and value-added products (VAPs), respectively, from aqueous glycerol. UV-vis diffuse reflectance results and band gap analysis revealed an improved light absorption due to integration of Ni2+ with Ti3+/TiO2. Various electrochemical, PL and TRPL spectral analyses demonstrate p-n heterojunction formation between NiO and Ti3+-TiO2, which enhances charge separation and helps in achieving improved activity. HRTEM analysis of NiO/Ti3+-TiO2 nanocomposites revealed that NiO is highly dispersed on TiO2 with interfacial heterojunctions between them. XPS results demonstrate the partial reduction of Ti4+ to Ti3+ and Ni-Ti synergetic interaction in NiO/TiO2 to form NiO/Ti3+-TiO2 nanocomposites. EXAFS studies show that the Ni-O bond distance is similar to that of NiTiO3 suggesting electronic integration of components of the photocatalyst by forming a Ni2+-O-Ti3+/Ti4+ lattice network. Ni2+/Ti3+-TiO2 nanocomposites as a bifunctional photocatalyst exhibited significantly enhanced activity in H2 production and conversion of glycerol to VAPs, namely, glycolaldehyde, 1,3-dihydroxyacetone, and formic acid; formation of these products highlights not only oxidation, but also C-C cleavage of glycerol. The NiO/Ti3+-TiO2 photocatalysts fabricated in thin film form displayed higher photocatalytic efficiency than their powder counterpart. Among NiO/Ti3+-TiO2 nanocomposites NiT-3 exhibits the highest H2 yield at 15.62 mmol h-1 g-1, which is 38 times higher than that of bare TiO2. The enhanced photocatalytic activity is ascribed to the high charge carrier density, the synergistic interaction between Ni2+ and Ti3+-TiO2, formation of a p-n heterojunction at the interface between NiO and Ti3+-TiO2 and effective utilization of charge carriers for redox reactions.

}, issn = {2050-7488}, doi = {10.1039/d4ta06910b}, author = {Rajendran, Sivaraj and Saju, Simi and Mani, Sunesh S. and Asoka, Anantha Krishnan and Saha, Arindam and Arun, Pushkaran S. and Ghosh, Biplab and Mathew, Thomas and Gopinath, Chinnakonda S.} } @article {49446, title = {Multifunctional NiO/Ti3+{\textendash}TiO2 for concurrent water reduction and glycerol oxidation to value added products by sunlight driven photocatalysis}, journal = {Journal of Materials Chemistry A}, volume = {13}, year = {2025}, month = {JAN}, pages = {2105-2120}, type = {Article}, abstract = {

The present work describes the synthesis of bifunctional-mesoporous-self-doped Ti3+\ containing NiO/TiO2\ photocatalysts for concurrent utilization of e-\ and h+\ to produce H2\ and value-added products (VAPs), respectively, from aqueous glycerol. UV-vis diffuse reflectance results and band gap analysis revealed an improved light absorption due to integration of Ni2+\ with Ti3+/TiO2. Various electrochemical, PL and TRPL spectral analyses demonstrate p{\textendash}n heterojunction formation between NiO and Ti3+{\textendash}TiO2, which enhances charge separation and helps in achieving improved activity. HRTEM analysis of NiO/Ti3+{\textendash}TiO2\ nanocomposites revealed that NiO is highly dispersed on TiO2\ with interfacial heterojunctions between them. XPS results demonstrate the partial reduction of Ti4+\ to Ti3+\ and Ni{\textendash}Ti synergetic interaction in NiO/TiO2\ to form NiO/Ti3+{\textendash}TiO2\ nanocomposites. EXAFS studies show that the Ni{\textendash}O bond distance is similar to that of NiTiO3\ suggesting electronic integration of components of the photocatalyst by forming a Ni2+{\textendash}O{\textendash}Ti3+/Ti4+\ lattice network. Ni2+/Ti3+{\textendash}TiO2\ nanocomposites as a bifunctional photocatalyst exhibited significantly enhanced activity in H2\ production and conversion of glycerol to VAPs, namely, glycolaldehyde, 1,3-dihydroxyacetone, and formic acid; formation of these products highlights not only oxidation, but also C{\textendash}C cleavage of glycerol. The NiO/Ti3+{\textendash}TiO2\ photocatalysts fabricated in thin film form displayed higher photocatalytic efficiency than their powder counterpart. Among NiO/Ti3+{\textendash}TiO2\ nanocomposites NiT-3 exhibits the highest H2\ yield at 15.62 mmol h-1\ g-1, which is 38 times higher than that of bare TiO2. The enhanced photocatalytic activity is ascribed to the high charge carrier density, the synergistic interaction between Ni2+\ and Ti3+{\textendash}TiO2, formation of a p{\textendash}n heterojunction at the interface between NiO and Ti3+{\textendash}TiO2\ and effective utilization of charge carriers for redox reactions.

}, doi = {https://doi.org/10.1039/D4TA06910B}, author = {Rajendran, Sivaraj and Saju, Simi and Mani, Sunesh S. and Asoka, Anantha Krishnan and Saha, Arindam and Arun, Pushkaran S. and Ghosh, Biplab and Mathew, Thomas and Gopinath, Chinnakonda S.} } @article {49554, title = {Multiphasic heterojunctions: a strategic approach to enhance the charge transfer dynamics of titania for superior solar photocatalytic hydrogen production}, journal = {International Journal of Hydrogen Energy}, volume = {113}, year = {2025}, month = {MAR}, pages = {133-146}, type = {Article}, abstract = {

Multiphasic titania has been prepared to study the role of multiple heterojunctions on the charge transfer dynamics and resultant photocatalytic hydrogen production. Through an acid regulated hydrothermal method, four materials with following phase compositions were prepared viz. single phase anatase and rutile, biphasic anatase-rutile and triphasic anatase-brookite-rutile. The phase compositions of the materials were confirmed through XRD and HRTEM studies. The biphasic and triphasic materials were found to be highly nanoparticulate in nature while forming numerous and diverse heterojunctions. In the triphasic material, various binary and ternary heterojunctions were observed. These heterojunctions performed in harmony to ensure efficient charge transport as shown by the low charge transfer resistance and high electron lifetime. This subsequently ensured a high reduction capability and photocurrent response. This all culminated into the triphasic material outperforming all other materials in solar photocatalytic hydrogen production. The H2 yield from the triphasic material was 81\% and 40\% higher than the pristine anatase and the biphasic material respectively. Additionally, by using the triphasic material in thin film form, a 4-fold increase in the hydrogen yield with a high apparent quantum efficiency of 8.2 \% was achieved over the particulate form. The superior charge transport and photocurrent response due to the greater varied heterojunction formation in the anatase-rutile-brookite material as opposed to that in the biphasic material led to this superior performance. Thus, multiple heterojunctions, in this case, a triphasic heterojunction of anatase, rutile and brookite phases opens up a new avenue of research for efficient green hydrogen production.

}, keywords = {Green hydrogen production, heterojunction, Photocatalysis, Photoelectrochemical analysis, thin film, titania}, issn = {0360-3199}, doi = {10.1016/j.ijhydene.2025.02.395}, author = {Ningthoukhongjam, Pujita and Gopinath, Chinnakonda S. and Nair, Ranjith G.} } @article {49508, title = {MYB proteins: Versatile regulators of plant development, stress responses, and secondary metabolite biosynthetic pathways}, journal = {International Journal of Biological Macromolecules}, volume = {288}, year = {2025}, month = {FEB}, pages = {138588}, type = {Review}, abstract = {

MYB proteins are ubiquitous in nature, regulating key aspects of plant growth and development. Although MYB proteins are known for regulating genes involved in secondary metabolite biosynthesis, particularly phenylpropanoids, their roles in terpenoid, glucosinolate, and alkaloid biosynthesis remain less understood. This review explores the structural and functional differences between activator and repressor MYB proteins along with their roles in plant growth, development, stress responses, and secondary metabolite production. MYB proteins serve as central hubs in protein-protein interaction networks that regulate expression of numerous genes involved in the adaptation of plants to varying environmental conditions. Thus, we also highlight key interacting partners of MYB proteins and their roles in these adaptation mechanisms. We further discuss the mechanisms regulating MYB proteins, including autoregulation, epigenetics, and post-transcriptional and post-translational modifications. Overall, we propose MYB proteins as versatile regulators for improving plant traits, stress responses, and secondary metabolite production.

}, keywords = {Activator, defense, Development, MYB protein, Repressor, Secondary metabolites}, issn = {0141-8130}, doi = {10.1016/j.ijbiomac.2024.138588}, author = {Bhatt, Preshita A. and Gurav, Tanuja P. and Kondhare, Kirtikumar R. and Giri, Ashok P.} } @article {49966, title = {Mycobacteria-specific prodrug to overcome phenotypic AMR in mycobacterium tuberculosis}, journal = {Journal of Medicinal Chemistry}, volume = {68}, year = {2025}, month = {DEC}, pages = {24935-24952}, type = {Article}, abstract = {

Most front-line tuberculosis (TB) drugs are ineffective against hypoxic nonreplicating Mycobacterium tuberculosis (Mtb), largely due to poor permeability, leading to reduced drug accumulation and target engagement. To overcome this phenotypic antimicrobial resistance (AMR), we developed nitroheteroaryl prodrugs for Moxifloxacin (MXF), a front-line TB drug. These prodrugs are activated by bacterial nitroreductases (NTR), which are overexpressed in hypoxic Mtb. NTR-mediated electron transfer and protonation facilitate rapid cleavage of the protective group, releasing active MXF. The lead prodrug exhibited comparable efficacy to MXF in replicating Mtb and significantly enhanced lethality in nonreplicating Mtb. Drug accumulation studies confirmed a modest but significant increase in MXF levels in nonreplicating Mtb treated with the prodrug, suggesting improved permeability. A mathematical model integrating growth and drug-killing kinetics further elucidated how permeability differences impact lethality. Together, these findings highlight enzyme-activated prodrugs as a promising strategy to address phenotypic AMR in Mtb

}, issn = {0022-2623}, doi = {10.1021/acs.jmedchem.5c01848}, author = {Kumar, T. Anand and Birua, Shalini and Mallojjala, Sharath Chandra and Mukherjee, Piyali and Singh, Samsher and Kaul, Grace and Ramachandran, Aparna and Akhir, Abdul and Chopra, Sidharth and Gadgil, Chetan J. and Hirschi, Jennifer S. and Singh, Amit and Chakrapani, Harinath} } @article {50034, title = {Mechanistic insights in the role of trehalose transporter in metabolic homeostasis in response to dietary trehalose}, journal = {G3-Genes Genomes Genetics}, volume = {16}, year = {2026}, month = {FEB}, pages = {jkaf303}, type = {Article}, abstract = {

Trehalose is the major sugar in insect hemolymph and plays a diverse role. Its level is regulated by the dynamics of biosynthesis and distribution by sugar transporters. The metabolic balance between trehalose synthesis and uptake remains poorly understood, despite its critical role in homeostasis. Here, we examined the role of the putative gut-specific sugar transporter, HaST46, in regulating trehalose levels in Helicoverpa armigera, a model Lepidopteran pest. Analysis of publicly available transcriptomics, proteomics data, and qRT-PCR study suggests that HaST46 showed localization in the posterior midgut and its expression alters in response to dietary contents. The liquid chromatography-mass spectrometry (LC-MS) analysis of HaST46 overexpressing Sf9 cells indicated that trehalose transport is preferred over glucose. HaST46 expression was found to be modulated tissue-specific manner in response to dietary trehalose availability. Furthermore, trehalose synthesis genes were found to be downregulated in the case of a 50 mM trehalose diet. This suggests that a potential increase in exogenous trehalose uptake may attenuate its endogenous synthesis. HaST46 overexpression and silencing lead to altered trehalose levels in the insect, while also having impact on trehalose metabolizing enzymes. Overall, our findings reveal the role of gut predominant sugar transporter, HaST46, in metabolic fine-tuning between exogenous trehalose uptake and endogenous synthesis.

}, keywords = {gut, Helicoverpa armigera, Metabolism, sugar uptake, transporters, trehalose}, issn = {2160-1836}, doi = {10.1093/g3journal/jkaf303}, author = {Chaudhari, Bhagyashri Y. and Nichit, Vikram J. and Barvkar, Vitthal T. and Joshi, Rakesh S.} } @article {50039, title = {Mechanistic principles of antimicrobial peptides uncovered by charge density-based machine learning}, journal = {Chemical Communications}, volume = {62}, year = {2026}, month = {FEB}, pages = {PMID 9610838}, type = {Article}, abstract = {

Antimicrobial peptides (AMPs) are emerging as potent alternatives to conventional antibiotics, yet their diverse nature due to divergent mechanisms of action hinders rational design. Here, we present an electrostatics-stratified computational framework that uncovers key physicochemical principles governing AMP activity. Experimentally validated peptides were grouped by average charge per residue (i.e., the charge/length of the peptide) and analyzed through integrated sequence-, structure-, and chemistry-based descriptors. Distinct molecular signatures emerged across electrostatic regimes: low-charge/length peptides rely on amphipathic organization via structural compactness, whereas the intermediate-charge/length peptides exhibit balanced hydrophobicity and electrostatics. The high-charge peptides couple strong cationic attraction with lipophilicity and tryptophan anchoring to mainly disrupt membranes. Interestingly, hydrophobic moment, which is a measure of the amphipathicity, is found to be important in all three classes of AMPs. This study identifies distinguishing features of AMP sub-groups and suggests design guidelines for developing selective and potent next-generation AMPs.

}, issn = {1359-7345}, doi = {10.1039/d5cc06374d}, author = {Malshikare, Hrushikesh and Priyakumar, U. Deva and Chatterjee, Prathit and Sengupta, Durba} } @article {50020, title = {Metal films from a single source and their application in nanoporous filtration synthesis, electromagnetic interference shielding, and electroadhesion}, journal = {ACS Omega}, volume = {11}, year = {2026}, month = {MAR}, pages = {14203-14211}, type = {Article}, abstract = {

Electroless metal depositions are carried out by a series of reduction steps involving multiple metal ions to obtain a film on synthetic and natural substrates. Herein, we report the use of metal ions from a single element to deposit metal films on various substrates. In a typical metal deposition procedure, Pd2+ ions are anchored on a polycarbonate membrane with vertically aligned pores of 0.6 mu m, which was reduced to its nanoparticles by sodium borohydride. The Pd nanoparticle-modified membrane was then immersed in a Pd plating bath. The Pd2+ ions are reduced by the reducing agent present in the plating bath. The reaction is catalyzed by the Pd nanoparticles. The Pd-modified membrane with vertically aligned Pd tubes were used to convert p-nitrophenol to p-aminophenol, which is an important molecule in the production of acetaminophen. While filtering the reactants through the Pd tubes, due to increased collision between the reactants and the catalyst Pd tubes, 100\% conversion is achieved within 5 min. On the contrary, the conversion is only 10\% if the membrane is placed in a vessel comprising the reactants. Due to the versatile nature of the metal deposition procedure, nickel was deposited on cotton substrates by a similar procedure. The nickel film-coated cotton cloth showed an impressive electromagnetic shielding interference efficiency of -60 dB while the uncoated cotton cloth did not shield electromagnetic radiation. To demonstrate the versatility of the approach, Pd-coated synthetic polymeric substrates are used to electroadhere gels and gel-like substances. Nickel-coated substrates are not suitable for electroadhesion; hence, a conjugated polymer was deposited on the substrate to electroadhere gel-like substances.

}, issn = {2470-1343}, doi = {10.1021/acsomega.4c07730}, author = {Veerasubash, Muthupandi and Birajdar, Sarika Hanamant and Kika, Sharmin Percy and Senthilkumaran, Marimuthu and Deshpande, Karan and Shevate, Rahul and Krishnamoorthy, Kothandam} } @article {50052, title = {Methoxy substituted furan chalcones: an insight into anti-inflammatory, antioxidant, antidiabetic, antibacterial, and molecular docking studies}, journal = {ChemistrySelect}, volume = {11}, year = {2026}, month = {MAR}, pages = {e05798}, type = {Article}, abstract = {

A series of methoxy-substituted furan-based chalcones (5a-m) were synthesized, characterized, and evaluated for in vitro anti-inflammatory, antioxidant, antidiabetic, and antibacterial activities. Among the series, compounds 5l, 5j, 5h, 5a, 5g, 5f, 5c, 5k, and 5e showed remarkable anti-inflammatory activity when compared to diclofenac sodium. The compounds 5k, 5e, 5m, 5h, and 5l showed outstanding activity in the DPPH free radical scavenging experiment, along with remarkable ferric ion reducing power activity in comparison to standard ascorbic acid. Compounds 5l, 5m, and 5g demonstrated significant alpha amylase inhibitory activity, comparable to that of the standard drug Acarbose, suggesting their potential as effective antidiabetic agents along with a good antibacterial profile against S. aureus and E. coli. The molecular docking studies revealed that compounds 5f and 5c showed the best docking profiles with BSA, while 5l and 5m demonstrated superior binding characteristics with amylase, highlighting their potential as promising bioactive candidates.

}, keywords = {Anti-inflammatory, Antibacterial, antidiabetic, Antioxidant, methoxy substituted furan chalcones, Molecular docking}, issn = {2365-6549}, doi = {10.1002/slct.202505798}, author = {Ghorpade, Sujay A. and Kulkarni, Arati S. and Dandge, Padma B. and Chaugule, Hanmant N. and Ingle, Snehal S. and Bavi, Rohit S. and Bhosale, Raghunath B. and Peerzade, Nargisbano A. and Zaki, Magdi E. A. and Masand, Vijay H. and Patil, Nita R. and Jadhav, Shravan Y.} } @article {50018, title = {Molecularly engineered PW12@Polypyrrole/MXene composite for high-energy, high-rate lithium-ion capacitor}, journal = {Journal of Energy Storage}, volume = {148}, year = {2026}, month = {FEB }, pages = {120165}, type = {Article}, abstract = {

Due to inherent differences in the charge storage mechanisms of anode and cathode in a hybrid lithium-ion capacitor (LIC), a significant kinetic balance exists, necessitating the need to improve the ion/electron transfer capability of anode materials. In this study, we have developed a ternary pseudocapacitive composite comprising redox-active phosphotungstic acid nanoclusters (PW12) anchored to polypyrrole nanofibers (PPy), which are further decorated with Ti3C2Tx MXene (PW12@PPy/Ti3C2Tx) synthesized via an in-situ polymerization strategy. Here, Ti3C2Tx MXene serves as a conductive scaffold for PW12 wrapped PPy nanofibers, promoting efficient electron/ion transport. Simultaneously, the incorporation of PW12-anchored PPy nanofibers effectively mitigates the natural tendency of MXene to restack, thus preserving its layered structure. The PW12@PPy/Ti3C2Tx hybrid composite material delivers a high specific capacity of 767 mAh g-1 at 0.1 A g-1 after 100 cycles and a promising cycling stability of 280 mAh g-1 at 1 A g-1 up to 600 cycles. Moreover, an assembled LIC device using PW12@PPy/Ti3C2Tx as anode with nitrogen-doped sucrose carbon (NSC) as cathode demonstrates the highest energy density of 125 Wh kg-1 and maximum power density of 17,058 W kg-1. The device also maintains good cycling stability of 78.4 \% capacity retention after 10,000 cycles at 1 A g-1. These results highlight a promising pathway for designing MXene-based hybrid composites with enhanced lithium storage performance, effectively addressing the kinetic mismatch challenges in LIC anode applications.

}, keywords = {Full cell device, Li ion diffusion, Lithium-ion capacitor, MXene, polyoxometalates, polypyrrole}, issn = {2352-152X}, doi = {10.1016/j.est.2025.120165}, author = {Pawar, Meenakshi D. and Pandey, Priyanshi and Shelke, Manjusha} } @article {50038, title = {Morphological characteristics of antennal microstructure and its ecological significance in xanthopimpla pedator (hymenoptera: ichneumonidae: pimplinae): insights into cocoon-concealed host detection}, journal = {Microscopy and Microanalysis}, volume = {32}, year = {2026}, month = {FEB}, pages = {ozag006}, type = {Article}, abstract = {

Xanthopimpla pedator (Fabricius) (Hymenoptera: Ichneumonidae: Pimplinae) is a specialist solitary pupal endoparasitoid of the tropical Tasar silkworm, Antheraea mylitta (Drury) (Lepidoptera: Saturniidae), causing significant ecological and economic losses each year. Female oviposits into cocoon-concealed pupae of A. mylitta, where the developing larva consumes the host, ultimately killing it. During host searching, females rely on their antennae as the principal sensory organs to detect and evaluate host suitability, although sensory structures on the ovipositor may also contribute to oviposition decisions. Scanning electron microscopy (SEM) revealed nine distinct microstructure/sensilla types: trichodea, basiconica, chaetica, placodea, grooved peg sensilla, campaniformia, microtrichia, B \& ouml;hm{\textquoteright}s bristles, and glandular pores, including their respective subtypes. Additional microstructures, such as apical pegs, cuticular pores, and cuticular folds, were also observed. Sensilla trichodea were most abundant, followed by placodea, chaetica, and basiconica. Apical pegs at the antennal apex in both sexes are hypothesized to function in vibrational sounding during antennal tapping. Minimal sexual dimorphism in antennal sensilla was observed, limited to antennal length and flagellomere counts. These antennal features, including chemosensory and mechanosensory sensilla, are likely essential for host detection, discrimination, and oviposition, providing insights that could inform the development of semiochemical-based pest management tactics.

}, keywords = {antennal sensilla, endoparasitoid, host detection, scanning electron microscopy, tasar silkworm, ultrastructure}, issn = {1431-9276}, doi = {10.1093/mam/ozag006}, author = {Gathalkar, Ganesh B. and Sharma, V. Pooja and Barsagade, Deepak D.} }