@article { ISI:000229103900028, title = {Degradability of composites, prepared from ethylene-propylene copolymer and jute fiber under accelerated aging and biotic environments}, journal = {Materials Chemistry and Physics}, volume = {92}, number = {2-3}, year = {2005}, month = {AUG}, pages = {458-469}, publisher = {ELSEVIER SCIENCE SA}, type = {Article}, address = {PO BOX 564, 1001 LAUSANNE, SWITZERLAND}, abstract = {

The utilization of natural fiber as reinforcement for the thermoplastic composites is growing not only for ecological concern but also for wide range of applications. In the present article, three types of composites were prepared by melt mixing of ethyl ene-propylene (EP) copolymer and (i) 3\% NaOH treated jute fiber, (ii) 17.5\% NaOH treated jute fiber and (iii) commercial microcrystalline cellulose powder using maleated EP copolymer as compatibilizer. The obtained composites were characterized by Fourier transform infrared spectroscopy (FTIR), Thermal gravimetric analysis (TGA) and microscopic measurements. The durability of the composites was evaluated under polychromatic irradiation (λ \≥ 290 nm) and composting condition for different time intervals. It was found that the treatments on the natural fiber have influenced the service life of the end product. Composites made from microcrystalline cellulose showed better mechanical properties as well as photo-resistance. The specimen containing 3\% NaOH treated fiber exhibited relatively lowest photo-resistance and biosusceptibility. It was found that the composites were less durable under both abiotic and biotic conditions in comparison of the neat polymer matrix. {\textcopyright} 2005 Elsevier B.V. All rights reserved.

}, keywords = {accelerated aging and composting, composites, ethylene-propylene (EP) copolymers, jute fibers, mechanical properties, microcystalline cellulose powder}, issn = {0254-0584}, doi = {10.1016/j.matchemphys.2005.01.027}, author = {Kumar, AP and Singh, RP and Sarwade, BD} } @conference { ISI:000238284200016, title = {Density functional response approach for electric properties of molecules}, booktitle = {International Conference on Computational Methods in Sciences and Engineering (ICCMSE 2005)}, series = {LECTURE SERIES ON COMPUTER AND COMPUTATIONAL SCIENCES}, volume = {3}, year = {2005}, note = {International Conference on Computational Methods in Sciences and Engineering (ICCMSE 2005), Corinth, GREECE, OCT 21-26, 2005}, month = {OCT}, pages = {142-151}, publisher = {Vsp BV-C/o Brill Acad Publ, Po Box 9000, 2300 Pa Leiden, Netherlands}, organization = {Vsp BV-C/o Brill Acad Publ, Po Box 9000, 2300 Pa Leiden, Netherlands}, address = {Corinth, Greece}, abstract = {

We review in this paper an implementation of the response approach to the Kohn-Sham (KS) density functional theory (DFT) for obtaining the linear and non-linear electric response properties of molecules using Gaussian type orbital basis centered on atoms. We have made a formulation in which the response of the electron density through the solution of the coupled perturbed Kohn-Sham (CPKS) equations has to be obtained only once, instead of iteratively as in the case of completely analytic procedure. Our method is based on a numerical finite-field solution of derivative KS operator, followed by analytic solution of CPKS equation. Further, using the response of the electron density, the dipole moment, polarizability and first-hyperpolarizability of the molecules are evaluated. The method is particularly useful for large systems. We tested our method using HF, BH, H2O and CO as test molecules, for which, high quality ab initio results are available. Further, our study of possible incorporation of non-dynamical electron correlation by studying BH and HF at several internuclear distances is discussed.

}, keywords = {Density functional theory, molecular properties, polarizability, Response approach}, isbn = {90-6764-442-0}, issn = {1573-4196}, author = {Pal, Sourav and Sophy, K. B.}, editor = {Maroulis, G and Simos, T} } @article { ISI:000228797100055, title = {Deposition and characterization of silver nano-films by a novel solid liquid interface reaction technique (SLIRT)}, journal = {Materials Letters}, volume = {59}, number = {14-15}, year = {2005}, month = {JUN}, pages = {1958-1961}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Solid-liquid interface reaction technique (SLIRT) is used to deposit silver film on glass substrate. The solid film of silver nitrate is formed by modified spin coating method. This film is subsequently processed by dipping it in a reducing solution so as to initiate a reaction at the interface and ultimately transform it to totally silver film. In situ transformation of silver nitrate to silver is studied with respect to time spectrophotometrically. The characterization of silver film is done by various physicochemical techniques namely XRD, XPS, ED, TEM and UV visible spectroscopy. (c) 2005 Elsevier B.V. All rights reserved.

}, keywords = {Electron microscopy, Nano-Particles, solid-liquid interface reaction, thin film}, issn = {0167-577X}, doi = {10.1016/j.matlet.2005.02.035}, author = {Godbole, P. D. and Mitra, A. and Pasricha, R. and Mandale, A. B. and Patil, K. R.} } @article { ISI:000228904900011, title = {Deposition of indium nitride films by activated reactive evaporation process - a feasibility study}, journal = {Applied Surface Science}, volume = {245}, number = {1-4}, year = {2005}, month = {MAY}, pages = {73-78}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Indium nitride (InN) films are deposited by {\textquoteleft}activated reactive evaporation (ARE){\textquoteright} process using parallel plate coupled nitrogen plasma (radio frequency source of 13.56 MHz) and evaporation of pure indium powder by resistive heating. Depositions are carried out by varying RF plasma power, on n-type silicon \&LANGBRAC; 1 0 0\&RANGBRAC; substrate, maintained at room temperature, at a nitrogen gas pressure of 1.06 x 10(-1) Pa (8 x 10 (-4) Torr). The film{\textquoteright}s crystallinity was examined by X-ray diffraction (XRD) and topography by scanning electron microscope (SEM). The diffraction pattern shows polycrystalline nature of the deposited films with characteristics of hexagonal structure. XRD peak intensity increases with increase in power. SEM observations show a smooth and pinhole free surface having improved quality of film with hexagonal structure as the power is increased from 60 to 120 W. Primary X-ray photoelectron spectroscopy (XPS) results show binding energies of the In 3d levels and N 1s level matching well with that of stoichiometric InN. Further, the refractive index of the films, measured by ellipsometry, is in the range of η = 2.79-2.91 with the variation of plasma power, which is in good agreement with the standard value for indium nitride (η = 2.9). These results indicate the feasibility of using, {\textquoteleft}activated reactive evaporation (ARE){\textquoteright} process for indium nitride depositions on silicon \&LANGBRAC; 1 0 0\&RANGBRAC; substrates maintained at room temperature. {\textcopyright} 2004 Elsevier B.V. All rights reserved.

}, keywords = {activated reactive evaporation, ellipsometry, indium nitride, SEM, XRD}, issn = {0169-4332}, doi = {10.1016/j.apsusc.2004.09.119}, author = {Patil, Sheetal J. and Bodas, Dhananjay S. and Mandale, A. B. and Gangal, S. A.} } @article { ISI:000228904900029, title = {Deposition of PTFE thin films by RF plasma sputtering on < 100 > silicon substrates}, journal = {Applied Surface Science}, volume = {245}, number = {1-4}, year = {2005}, month = {MAY}, pages = {202-207}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Polymers have been studied extensively due to the wonderful array of properties presented by them. Polymer materials can be coated/deposited by various techniques like sputtering (magnetron, ion beam, RF or dc), plasma polymerization, etc. and can be used in coatings, paint industries, etc. The present study deals with the RF sputter deposition of poly(tetrafluoro ethylene) (PTFE), commonly known as Teflon. Depositions were carried out on mirror polished silicon (1 0 0) substrates at different powers in the range of 100-200 W. The deposition time was kept constant at 60 min. The sputtered film shows lower contact angle of 50\&DEG; with water and 44\&DEG; with diiodomethane, a lower interfacial tension value of 0.76 dyne/cm, indicating hydrophilicity and good adhesion of the film with the substrate. FHR indicates presence of C-F, C-F-2 bonding groups in the deposited film. Further, XPS study shows presence of CF3 (292.2 eV), CF2 (290.8 eV), C-F (288.0 eV) and C-CF (286.4 eV) moieties indicating deposition of PTFE films at higher power levels of plasma. {\textcopyright} 2004 Elsevier B.V. All rights reserved.

}, keywords = {Contact angle measurement, FTIR, PTFE, RF plasma sputtering, XPS}, issn = {0169-4332}, doi = {10.1016/j.apsusc.2004.10.023}, author = {Bodas, Dhananjay S. and Mandale, A. B. and Gangal, S. A.} } @article { ISI:000233391900008, title = {Design, syntheses, and characterization of new thermoplastic polyureas based on 3,4-ethylenedioxythiophene}, journal = {Journal of Polymer Science Part A-Polymer Chemistry}, volume = {43}, number = {23}, year = {2005}, month = {DEC}, pages = {5823-5830}, publisher = {WILEY-BLACKWELL}, type = {Article}, address = {111 RIVER ST, HOBOKEN 07030-5774, NJ USA}, abstract = {

New thermoplastic polyureas labeled PUn (n = 2, 3, 4, 6, 7, 9, or 10), based on 3,4-ethylenedioxythiophene (EDOT) with flexible aliphatic spacers, were synthesized and characterized for the first time. EDOT was chosen as a replacement for the aromatic phenyl group in conventional thermoplastics based on urea linkages to improve solubility without compromising the thermal properties. As synthesized, all the samples exhibited a semicrystalline nature. The glass-transition and melting temperatures showed a strong dependence on the spacer length. A comparison of the thermal properties of these polyureas with the corresponding phenyl analogues indicated that EDOT was a viable heteroatomic analogue of the phenyl group to be inserted into the main-chain polyureas without hampering their thermal stability. The polyureas with spacer lengths greater than hexamethylene formed transparent gels in N-methylpyrrolidone, 1,1,2,2-tetrachloroethane, and dimethyl sulfoxide. The molecular packing of the polyureas was assigned with wide-angle X-ray diffraction studies. (c) 2005 Wiley Periodicals, Inc.

}, keywords = {3, 4-ethylenedioxythiophene, heteroaromatic polymers, Polyurea, polyurea gels, Thermogravimetric analysis (TGA), thermoplastics, WAXS}, issn = {0887-624X}, doi = {10.1002/pola.21065}, author = {Ojha, U. P. and Ramesh, C. and Kumar, Anil} } @article { ISI:000227299100006, title = {Destructive adsorption of methyl parathion over nanocrystalline MgO}, journal = {Indian Journal of Chemistry Section A-Inorganic Bio-Inorganic Physical Theoretical \& Analytical Chemistry}, volume = {44}, number = {2}, year = {2005}, month = {FEB}, pages = {251-255}, publisher = {NATL INST SCIENCE COMMUNICATION}, type = {Article}, address = {DR K S KRISHNAN MARG, NEW DELHI 110 012, INDIA}, abstract = {

Destructive adsorption of methyl parathion (MP) has been investigated over few transition metal oxides and alkali earth metal oxides. Performance of alkaline earth oxides have been found to be better than transition metal oxides and best performance has been shown by aerogel method prepared nanocrystalline AP-MgO. The AP-MgO powder has been characterized by XRD, AFM and BET surface area measurements. Destructive adsorption of MP over AP-MgO has been compared with that of activated carbon. Both are found to adsorb methyl parathion effectively. An IR investigation of the surface of treated AP-MgO and activated carbon reveals that activated carbon adsorbs methyl parathion as such in the molecular form and AP-MgO adsorbs it destructively.

}, issn = {0376-4710}, author = {Reddy, V. S. and RadheShyam, A. and Dwivedi, Reena and Gupta, R. K. and Chumbhale, Vilas R. and Prasad, R.} } @article { ISI:000233790400003, title = {Determination of C-13 CSA tensors: extension of the model-independent approach to an RNA kissing complex undergoing anisotropic rotational diffusion in solution}, journal = {Journal of Biomolecular NMR}, volume = {33}, number = {3}, year = {2005}, month = {NOV}, pages = {163-174}, publisher = {SPRINGER}, type = {Article}, address = {VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS}, abstract = {

Chemical shift anisotropy (CSA) tensor parameters have been determined for the protonated carbons of the purine bases in an RNA kissing complex in solution by extending the model-independent approach [Fushman, D., Cowburn, D. (1998) J. Am. Chem. Soc. 120, 7109-7110]. A strategy for determining CSA tensor parameters of heteronuclei in isolated X-H two-spin systems (X = C-13 or N-15) in molecules undergoing anisotropic rotational diffusion is presented. The original method relies on the fact that the ratio kappa(2)=R-2(auto)/R-2(cross) of the transverse auto- and cross-correlated relaxation rates involving the X CSA and the X-H dipolar interaction is independent of parameters related to molecular motion, provided rotational diffusion is isotropic. However, if the overall motion is anisotropic kappa(2) depends on the anisotropy D parallel to/D-perpendicular to of rotational diffusion. In this paper, the field dependence of both kappa(2) and its longitudinal counterpart kappa(1)=R-1(auto)/R-1(cross) are determined. For anisotropic rotational diffusion, our calculations show that the average kappa(av) = 1/2 (kappa(1)+kappa(2)), of the ratios is largely independent of the anisotropy parameter D parallel to/D-perpendicular to. The field dependence of the average ratio kappa(av) may thus be utilized to determine CSA tensor parameters by a generalized model-independent approach in the case of molecules with an overall motion described by an axially symmetric rotational diffusion tensor.

}, keywords = {anisotropic rotational diffusion, chemical shift anisotropy tensors, cross-correlation, model-independent approach, NMR}, issn = {0925-2738}, doi = {10.1007/s10858-005-3472-7}, author = {Ravindranathan, S and Kim, CH and Bodenhausen, G} } @article { ISI:000232691500012, title = {Development of a simple assay protocol for high-throughput screening of mycobacterium tuberculosis glutamine synthetase for the identification of novel inhibitors}, journal = {Journal of Biomolecular Screening}, volume = {10}, number = {7}, year = {2005}, month = {OCT}, pages = {725-729}, publisher = {SAGE PUBLICATIONS INC}, type = {Article}, address = {2455 TELLER RD, THOUSAND OAKS, CA 91320 USA}, abstract = {

Mycobacterium tuberculosis glutamine synthetase (GS) is an essential enzyme involved in the pathogenicity of the organism. The screening of a compound library using a robust high-throughput screening (HTS) assay is currently thought to be the most efficient way of getting lead molecules, which are potent inhibitors for this enzyme. The authors have purified the enzyme to a \> 90\% level from the recombinant Escherichia coli strain YMC21E, and it was used for partial characterization as well as standardization experiments. The results indicated that the K-m of the enzyme for L-glutamine and hydroxylamine were 60 mM and 8.3 mM, respectively. The K-m for ADP, arsenate, and Mn2+, were 2 mu M, 5 mu M, and 25 mu M, respectively. When the components were adjusted according to their K-m values, the activity remained constant for at least 3 h at both 25 degrees C and 37 degrees C. The Z{\textquoteright} factor determined in microplate format indicated robustness of the assay. When the signal/noise ratios were determined for different assay volumes, it was observed that the 200-mu l volume was found to be optimum. The DMSO tolerance of the enzyme was checked up to 10\%, with minimal inhibition. The IC50 value determined for L-methionine S-sulfoximine on the enzyme activity was 3 mM. Approximately 18,000 small molecules could be screened per day using this protocol by a Beckman Coulter HTS setup.

}, keywords = {Beckman Coulter, Glutamine synthetase, high-throughput screening, Mycobacterium tuberculosis}, issn = {1087-0571}, doi = {10.1177/1087057105278013}, author = {Singh, U and Panchanadikar, V and Sarkar, Dhiman} } @article { ISI:000227246800051, title = {Diastereoselective amidoalkylation of (3S,7aR)-6-benzyl-7-hydroxy-3-phenyltetra-hydro-5H-imidazo[1,5-c][1, 3]thiazol-5-one : a short and highly efficient synthesis of (+)-biotin}, journal = {Journal of Organic Chemistry}, volume = {70}, number = {5}, year = {2005}, month = {MAR}, pages = {1901-1903}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

A short and highly efficient synthesis of W-biotin in 10 steps with 20\% overall yield has been achieved from L-cysteine involving amidoalkylation of hydroxy imidazothiazolone 4 via an acyliminium ion intermediate to furnish C-7-substituted imidazothiazolones 5b as the key step.

}, issn = {0022-3263}, doi = {10.1021/jo0488107}, author = {Chavan, Subhash P. and Chittiboyina, A. G. and Ravindranathan, T. and Kamat, Subhash K. and Kalkote, Uttam R.} } @article { ISI:000232166800028, title = {Diastereoselective and general route to 5-amino-5-deoxysugars: influence of C-3 substitution on the addition of amines to C-5 of vinyl sulfone-modified Hex-5-enofuranosyl carbohydrates}, journal = {Journal of Organic Chemistry}, volume = {70}, number = {20}, year = {2005}, month = {SEP}, pages = {8047-8054}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

In the synthesis of vinyl sulfone-modified hex-5-enofuranosides, the E/Z ratios of the products are influenced by the stereoelectronic property of a group present at the C-3 position. This observation has been utilized to influence the diastereoselectivity of addition of amines to C-5 of vinyl sulfone-modified hex-5-enofuranosides, which are efficient Michael acceptors. The stereoelectronic effect of OMe attached to the beta-face of C-3 (gluco derivative) is sufficient to impose diastereoselectivity overwhelmingly in favor of L-ido-aminosugars when the Michael acceptor is reacted with both primary and secondary amines. 3-O-Benzylated gluco derivative is also effective in producing L-ido-aminosugars but only in reactions with primary amines. The selectivity is lost when an allo derivative with OBn at the alpha-face of C-3 is used. Selected products were desulfonated to establish this new approach as a general and versatile strategy for accessing 5-amino-5-deoxysugars.

}, issn = {0022-3263}, doi = {10.1021/jo051143c}, author = {Das, Indrajit and Pathak, T. and Suresh, C. G.} } @article { ISI:000232743700020, title = {Direct synthesis of well-ordered and unusually reactive FeSBA-15 mesoporous molecular sieves}, journal = {Chemistry of Materials}, volume = {17}, number = {21}, year = {2005}, month = {OCT}, pages = {5339-5345}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Large-pore hexagonal SBA-15 molecular sieves partially substituted with iron(III) have been synthesized for the first time in highly acidic media. The degree of iron(III) incorporation into SBA-15 can easily be controlled by a simple adjustment of the molar ratio of water and hydrochloric acid. All the materials have been characterized by XRD, N-2 adsorption, UV-Vis DRS, ESR, and XANES spectroscopy. The characterization of the FeSBA-15 materials by UV-Vis DRS, ESR, and XANES spectroscopies suggests that the iron atoms are highly dispersed and mostly occupy isolated tetrahedral sites. XANES studies revealed that the proportion of tetrahedrally coordinated Fe atoms decreases with decreasing n(Si)/n(Fc) ratios. Benzylation of benzene (or substituted benzenes) using benzyl chloride as the alkylating agent over FeSBA-15 with different n(Si)/n(Fe) ratios was investigated as was the same reaction using AISBA-15 as catalyst. The influence of parameters such as reaction temperature, reactant feed ratio, and the presence of electron-donating substituents on the activity and selectivity of AISBA-15 was studied. Under optimized reaction conditions, the FeSBA-15 catalyst showed a superior catalytic performance in the benzylation of benzene and other aromatics using benzyl chloride, with a clean conversion of benzyl chloride to the monoalkylated product (100\% selectivity) with a very high rate constant when compared to other mesoporous materials such as AISBA-15 and FeHMS. Interestingly, use of FeSBA-15(21) resulted in quantitative conversion of benzyl chloride with a high rate constant of 2420.5 x 10(-4) min(-1) under the optimized reaction conditions.

}, issn = {0897-4756}, doi = {10.1021/cm050883z}, author = {Vinu, A. and Sawant, D. P. and Ariga, Katsuhiko and Hossain, K. Z. and Halligudi, Shivappa B. and Hartmann, Martin and Nomura, M.} } @article { ISI:000233352800026, title = {Diversity oriented synthesis of tricyclic compounds from glycals using the ferrier and the pauson-khand reactions}, journal = {Journal of Combinatorial Chemistry}, volume = {7}, number = {6}, year = {2005}, month = {NOV}, pages = {968-976}, publisher = {AMER CHEMICAL SOC}, type = {a}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Diversity oriented synthesis of tricyclic compounds was achieved using a combination of the Ferrier reaction and the Pauson-Khand reaction. Ferrier reaction was effected using NbCl5, and the Pauson-Khand reaction was carried out using CO2(CO)(8), acetonitrile-dimethoxyethane. Michael additions using various alkyl, aryl, and heterocyclic thiols were also performed successfully. The Ferrier, Pauson-Khand, and Michael addition reactions were found to be highly diastereoselective.

}, issn = {1520-4766}, doi = {10.1021/cc050079+}, author = {Hotha, Srinivas and Tripathi, A.} } @article { ISI:000226473300004, title = {DNA and PNA as templates for building nanoassemblies via electrostatic complexation with gold nanoparticles}, journal = {Current Applied Physics}, volume = {5}, number = {2}, year = {2005}, note = {Indo-Japan Workshop on Advanced Molecular Electronics and Bionics, Kyushu Inst Technol, Grad Sch Life Sci \& Syst Engn, Kitakyushu, JAPAN, DEC 11-13, 2003}, month = {FEB}, pages = {102-107}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Organisation of nanoparticles on structurally well-defined templates is a first step towards creating nanomachines. In this respect, nucleic acids are ideal structural templates and a variety of secondary structures realizable from DNA/RNA - e.g., duplexes, hairpins, triplexes, cruciforms, tetraplexes can be exploited to engineer nanoparticle organization at will. We have used oligonucleotides and their analogues such as phosphorothioates and peptide nucleic acids to electrostatically encapsulate cationic-capped gold nanoparticles. This article describes synthesis and characterization of DNA/PNA-gold nanoparticle composites using TEM and UV-T-m techniques. These types of assemblies may have potential for creating nanowires and lithographic circuits. (C) 2004 Elsevier B.V. All rights reserved.

}, keywords = {DNA, DNA-gold nanoparticle interactions, nanoassemblies, PNA}, issn = {1567-1739}, doi = {10.1016/j.cap.2004.06.020}, author = {Gourishankar, A and Shukla, S and Pasricha, R and Sastry, M and Ganesh, Krishna N.} } @article { ISI:000230717500010, title = {DNA-binding studies of mixed ligand cobalt(III) complexes}, journal = {Transition Metal Chemistry}, volume = {30}, number = {3}, year = {2005}, month = {APR}, pages = {312-316}, publisher = {SPRINGER}, address = {VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS}, abstract = {

The DNA binding characteristics of mixed ligand complexes of the type [Co(en)(2)(L)]Br-3 where en = N,N{\textquoteright}-ethylenediamine and L = 1,10-phenanthroline (phen), 2,2{\textquoteright}-bipyridine (bpy), 1,10-phenanthroline-5,6-dione (phendione), dipyrido[3,2-a:2{\textquoteright},3{\textquoteright}-c]phenazine (dppz) have been investigated by absorption titration, competitive binding fluorescence spectroscopy and viscosity measurements. The order of intercalative ability of the coordinated ligands is dppz \> phen \> phendione \> bpy in this series of complexes.

}, issn = {0340-4285}, doi = {10.1007/s11243-004-5855-0}, author = {Barve, A. C. and Ghosh, Smita and Kumbhar, A. A. and Kumbhar, A. S. and Puranik, Vedavati G.} } @article { ISI:000232802700002, title = {Durability of natural fiber-reinforced composites of ethylene-propylene copolymer under accelerated weathering and composting conditions}, journal = {Journal of Thermoplastic Composite Materials}, volume = {18}, number = {6}, year = {2005}, month = {NOV}, pages = {489-508}, publisher = {SAGE PUBLICATIONS LTD}, type = {Article}, address = {1 OLIVERS YARD, 55 CITY ROAD, LONDON EC1Y 1SP, ENGLAND}, abstract = {

Three types of composites are prepared by the melt mixing of ethylene-propylene copolymer (EPC) with (i) 3 \% NaOH-treated jute fiber, (ii) 17.5 \% NaOH-treated jute fiber, and (iii) commercial microcrystal line cellulose powder using maleated EPC as compatibilizer. The composites obtained are characterized by FTIR and microscopic measurements. Their mechanical properties are measured using a UTM (Instron model 4204). The durability of the composites is evaluated in an irradiation chamber with UV radiation of wavelength lambda \>= 290 mn and composting conditions at different time intervals. The composites made from microcrystalline cellulose show superior mechanical properties, biodisintegrability, as well as photoresistance whereas the specimen containing 3\% NaOH-treated fiber exhibited the lowest photoresistance. Increasing the quantity of maleated EP (MEP) in the composition decreases photostability. Neat EPC has been found to be highly stable than all the composites with increasing UV irradiation. It has been found that the composites are less durable under both abiotic and biotic conditions in comparison to the neat polymer.

}, keywords = {compatibilization, composites, jute fiber, mechanical properties, Microcrystalline cellulose, photodegradation and composting}, issn = {0892-7057}, doi = {10.1177/0892705705054411}, author = {Kumar, A. P. and Depan, Dilip and Singh, R. P.} } @article { ISI:000226083500005, title = {Dynamics of drop impact on solid surface: experiments and VOF simulations}, journal = {AICHE Journal}, volume = {51}, number = {1}, year = {2005}, month = {JAN}, pages = {59-78}, publisher = {JOHN WILEY \& SONS INC}, type = {Article}, address = {111 RIVER ST, HOBOKEN, NJ 07030 USA}, abstract = {

The process of spreading/recoiling of a liquid drop after collision with a flat solid surface was experimentally, and computationally studied to identify the key issues in spreading of a liquid drop oil a solid surface. The long-term objective of this study is to gain an insight in the phenomenon of wetting of solid particles in the trickle-bed reactors. Interaction of a falling liquid drop with a solid surface (impact, spreading, recoiling, and bouncing) was studied using a high-speed digital camera. Experimental data oil dynamics of a drop impact on flat surfaces (glass and Teflon) are reported over a range of Reynolds numbers (550-2500) and Weber numbers (2-20). A computational fluid dynamics (CFD) model, based on the volume of fluid (VOF) approach, was used to simulate drop dynamics on the flat sufaces. The experimental results were compared with the CFD simulations. Simulations showed reasonably good agreement with the experimental data. A VOF-based computational model was able to capture key features of the interaction of a liquid drop with solid surfaces. The CFD simulations provide information about finer details of drop interaction with the solid surface. Information about gas-liquid and liquid-solid drag obtained from VOF simulations would be useful for CFD modeling of trickle-bed reactors. (C) 2004 American Institute of Chemical Engineers.

}, keywords = {CFD, drop impact, recoiling, spreading, trickle bed, VOF}, issn = {0001-1541}, doi = {10.1002/aic.10300}, author = {Gunjal, P. R. and Ranade, V. V. and Chaudhari, Raghunath V.} } @article { ISI:000237525300035, title = {Densities and heat capacities of the ammonia plus water plus NaOH and ammonia plus water plus KOH solutions}, journal = {Journal of Chemical and Engineering Data}, volume = {51}, number = {3}, year = {2006}, month = {MAY}, pages = {1020-1025}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Ammonia + water + sodium hydroxide and ammonia + water + potassium hydroxide mixtures were chosen as potential candidates for absorption chillers driven by low-temperature heat sources. Heat capacity and density were studied between (293.15 and 353.15) K at a constant pressure of 1.8 MPa for these solutions using a heat flux Calvet-type calorimeter and a vibrating-tube densimeter, respectively. Measured data were well-correlated with temperature and composition using simple polynomial equations. The relative deviations between the experimental and calculated values in the density and heat capacity measurements were 0.20 \% and 0.49 \% for NH3 + H2O + NaOH solutions and 0.10 \% and 0.36 \% for NH3 + H2O + KOH solutions, respectively. Also, two density prediction methods were checked using the experimental data. Previously, it was necessary to measure the density of ammonia and hydroxide aqueous solutions in similar conditions. The results showed that both methods are suitable for predicting the density of these solutions.

}, issn = {0021-9568}, doi = {10.1021/je050512z}, author = {Salavera, D. and Libotean, S. and Patil, K. R. and Esteve, X. and Coronas, Alberto} } @article {42756, title = {Derivatisation and transition metal chemistry of a new monophosphinite ligand: 2-(diphenylphosphinoxy)naphthyl}, journal = {Indian Journal of Chemistry Section A-Inorganic Bio-Inorganic Physical Theoretical \& Analytical Chemistry}, volume = {45}, year = {2006}, month = {JUN}, pages = {1390-1394}, type = {Article}, abstract = {

Reaction of monophosphinite ligand, 2-(diphenylphosphinoxy) naphthyl, C10H7PPh2 (1) with elemental sulphur or selenium gives the corresponding sulphide C10H7OP(S)Ph2 (2) or selenide C10H7OP(Se)ph2 (3) derivatives. Reaction of 1 with [CpRu(PPh3)2Cl] gives monosubstituted complex, [CpRu(C10H7OPPh2)(PPh3)C1] (4) as well as the disubstituted complex. [CpRu(C10H7PPh2)2Cl] (5) depending upon the reaction conditions. Treatment of 1 with [Rh(CO)2Cl]2 affords a trans-complex, [Rh(CO)(C10H7PPh2Cl] (6). Reaction of 1 with [Pd(COD)Cl2] results in the formation of an unexpected chlorobridged dipalladium complex: [Pd (PPh2O)( PPh2OH)(μ-Cl)]2 (7), whereas similar reaction with [pt(COD)Cl2] gives cis-[Pt(C10H7PPh2)2Cl2] (8) in good yield.

}, author = {Punji, Benudhar and Balakrishna, Maravanji S.} } @article { ISI:000241967600018, title = {Design and synthesis of fluconazole/bile acid conjugate using click reaction}, journal = {Tetrahedron}, volume = {62}, number = {48}, year = {2006}, month = {NOV}, pages = {11178-11186}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, type = {Article}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

Novel fluconazole/bile acid conjugates were designed and their regioselective synthesis was achieved in very high yield via Cu(I) catalyzed intermolecular 1,3-dipolar cycloaddition. These new molecules showed good antifungal activity against Candida species. (c) 2006 Elsevier Ltd. All rights reserved.

}, keywords = {1, 2, 3-Triazole, Antifungal agent, bile acid, Click chemistry, fluconazole/bile acid conjugate}, issn = {0040-4020}, doi = {10.1016/j.tet.2006.09.021}, author = {Pore, Vandana S. and Aher, Nilkanth G. and Kumar, Manish and Shukla, Praveen K.} } @article { ISI:000242940500015, title = {Development of a simple high-throughput screening protocol based on biosynthetic activity of Mycobacterium tuberculosis glutamine synthetase for the identification of novel inhibitors}, journal = {Journal of Biomolecular Screening}, volume = {11}, number = {8}, year = {2006}, month = {DEC}, pages = {1035-1042}, publisher = {SAGE PUBLICATIONS INC}, type = {Article}, address = {2455 TELLER RD, THOUSAND OAKS, CA 91320 USA}, abstract = {

A high-throughput screening protocol has been developed for Mycobacterium tuberculosis glutamine synthetase by quantitative estimation of inorganic phosphate. The K., values determined at pH 6.8 are 22 mM for L-glutamic acid, 0.75 mM for NH4Cl, 3.25 mM for MgCl2, and 2.5 mM for adenosine triphosphate. The K-m value for glutamine is affected significantly by the increase in pH of assay buffer. At the saturating level of the substrate, the enzyme activity at pH 6.8 and 25 degrees C is found to be linear up to 3 h. The reduction of enzyme activity is negligible even in presence of 10\% DMSO. The Z{\textquoteright} factor and signal-to-noise ratio are found to be 0.75 and 6.18, respectively, when the enzyme is used at 62.5 mu g/ml concentration. The IC50 values obtained at pH 6.8 for both L-methionine S-sulfoximine and DL-phosphothriacin are 500 mu M and 30 pM, respectively, which is lowest compared to the values obtained at other pH levels. The Beckman Coulter high-throughput screening platform was found to take 5 h 9 min to complete the screening of 60 plates. For each assay plate, a replica plate is used to normalize the data. Screening of 1164 natural product fractions/extracts and synthetic molecules from an in-house library was able to identify 12 samples as confirmed hits. Altogether, the validation data from screening of a small set of an in-house library coupled with Z{\textquoteright} and signal-to-noise values indicate that the protocol is robust for high-throughput screening of a diverse chemical library.

}, keywords = {Beckman Coulter, biosynthetic activity, Glutamine synthetase, high-throughput screening, Mycobacterium tuberculosis}, issn = {1087-0571}, doi = {10.1177/1087057106292798}, author = {Singh, Upasana and Sarkar, Dhiman} } @article { ISI:000239359100012, title = {Dielectric properties of BaTiO3 ceramics prepared from powders with bimodal distribution}, journal = {Journal of Industrial and Engineering Chemistry}, volume = {12}, number = {4}, year = {2006}, month = {JUL}, pages = {584-588}, publisher = {KOREAN SOC INDUSTRIAL ENGINEERING CHEMISTRY}, type = {Article}, address = {A-803 TWIN BLDG, 275-3, YANGJAE-DONG, SEOCHO-KU, SEOUL 137-130, SOUTH KOREA}, abstract = {

BaTiO3 (BT) powders having bimodal distribution were synthesized successfully through a simple classical solid-state reaction route using cheap BaCO3 and TiO2 as starting materials. These powders were further processed in the form of green pellets to obtain dense BT ceramics having densities of similar to 94 similar to 96 \% after sintering in air at 1350 and 1400 degrees C/4 h in air. The room temperature dielectric constant (epsilon(RT)) of similar to 1500 at 1 KHz frequency was increased to : 10000 at a Curie temperature (T-C) similar to 126 degrees C, showing a very sharp transition from a polar tetragonal to a non-polar cubic structure. The dielectric loss factor (tan 6) was similar to 1.5 \%. SEM studies revealed the presence of dense microstructures having a distribution of smaller grains (size: 2 similar to 3 gm) surrounded by larger grains (\>= 35 mu m). The ferroelectric hysteresis loop measurements on these samples gave values of spontaneous polarization (P-s) of similar to 12.0 mu C/cm(2), a coercive field (E-C) of similar to 2 similar to 2.5 kV/cm, and a dielectric strength (E-b) of similar to 48.0 kV/cm. DC-resistivity as high as 1.5 x 10(9) Omega-cm was obtained in these samples. All these results are quite comparable with reported ferroelectric/dielectric data and are discussed elaborately in this paper.

}, keywords = {BaTiO3, dielectric-ferroelectric properties, Microstructure, Sintering, stoichiometry}, issn = {1226-086X}, author = {Deshpande, S. B. and Potdar, H. S. and Patil, M. M. and Deshpande, V. V. and Khollam, Y. B.} } @article { ISI:000245010200010, title = {Differentially expressed gene transcripts in roots of resistant and susceptible chickpea plant (Cicer arietinum L.) upon Fusarium oxysporum infection}, journal = {Physiological and Molecular Plant Pathology}, volume = {68}, number = {4-6}, year = {2006}, month = {APR}, pages = {176-188}, publisher = {ACADEMIC PRESS LTD ELSEVIER SCIENCE LTD}, type = {Article}, address = {24-28 OVAL RD, LONDON NW1 7DX, ENGLAND}, abstract = {

Differentially expressed genes in chickpea, (Cicer arietinum L.) during root infection by Fusarium oxysportan f sp. ciceri Racel, were identified using cDNA-RAPD and cDNA-AFLP approaches. The former employed decamer primers on cDNA template and revealed nine differentially expressed transcripts in the resistant-infected chickpea variety. Among the 2000 transcript-derived fragments (TDFs) screened by cDNA-AFLP, 273 were differentially expressed in chickpea roots during Fusaritan infection. Only 13.65\% of the TDFs were differentially regulated during pathogen challenge, while the other 86\% were expressed non-differentially during the process of pathogen infection in chickpea roots. Nineteen TDFs, which expressed differentially in the resistant-infected chickpea variety were cloned and sequenced. Two of these TDFs were similar to transcription factors like WRKY proteins and 14-3-3 proteins, while three TDFs represented the NBS-LRR-type gene sequences. Two TDFs had sequence identity to genes known to have function in defense. The RAPID TDF CaFRi60 showed sequence identity to gamma-glutamyl-cysteine synthetase. Among the TDFs examined by cDNA-AFLP, 19 were confirmed by Reverse Northern blot to be differentially expressed. The data confirms the effectiveness of the cDNA-AFLP technique in detecting differentially expressed genes during pathogenesis. (c) 2006 Elsevier Ltd. All rights reserved.

}, keywords = {cDNA-AFLP, Chickpea, Cicer arietinum, differentially expressed genes, fusarium oxysporum, Transcriptome}, issn = {0885-5765}, doi = {10.1016/j.pmpp.2006.10.003}, author = {Nimbalkar, Suhas B. and Harsulkar, Abhay M. and Giri, Ashok P. and Sainani, Mohini N. and Franceschi, Vincent R. and Gupta, Vidya S.} } @article { ISI:000240713700017, title = {Direct hydrothermal synthesis of highly ordered Sn-SBA-15 mesoporous materials}, journal = {Chemistry Letters}, volume = {35}, number = {8}, year = {2006}, month = {AUG}, pages = {860-861}, publisher = {CHEMICAL SOC JAPAN}, type = {Article}, address = {1-5 KANDA-SURUGADAI CHIYODA-KU, TOKYO, 101-8307, JAPAN}, abstract = {

Well-ordered Sn4+-incorporated mesoporous silica SBA-15 samples have been synthesized from tetraethyl orthosilicate (TEOS) and SnCl4 (Si/Sn = 114-15) using nonionic surfactants under a slightly higher pH medium (optimum H2O to HCl molar ratio) and characterized by XRD (an increase in lattice parameter), TEM (no SnO2 species) and UV-vis spectral (absorption at 211 nm) techniques to show that Sn4+ ions are in tetrahedral coordination in Sn-SBA-15.

}, issn = {0366-7022}, doi = {10.1246/cl.2006.860}, author = {Shah, Pallavi and Ramaswamy, Arumugamangalam V. and Ramaswamy, Veda} } @article { ISI:000238728500016, title = {Direct oxidation of H-2 to H2O2 over Pd-based catalysts: influence of oxidation state, support and metal additives}, journal = {Applied Catalysis A-General}, volume = {308}, year = {2006}, month = {JUL}, pages = {128-133}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

The influence of oxidation state (reduced and oxidized), support (ZrO2, Ga2O3, CeO2, SiO2, H-beta, ThO2, CeO2-ZrO2, BPO4 and Pd/Al2O3) and precious metal additives (Au, Pt, Rh and Ru) on the direct H2O2 synthesis has been investigated over Pd-based catalysts. For all the supports investigated herein, the oxidized Pd catalysts showed significantly superior H2O2 yields as compared to their reduced counterparts. The effect of the Pd oxidation state was found to be more important for determining the H2O2 yields than the particle size and surface area properties of the catalyst system. An excellent correlation was observed between the H2O2 selectivity and H2O2 decomposition activity of the oxidized Pd catalysts. The oxidized Pd catalysts showed almost an order of magnitude lower H2O2 decomposition activity than the reduced catalysts. The H2O2 yield in the H-2 to H2O2 oxidation passed through a maximum with increase in the An concentration. Although a similar effect was also observed in case of Pt, Au was found to be a superior promoter for the direct H2O2 synthesis process. Addition of Rh and Ru was found to be detrimental for the H2O2 yields; these results can be explained in terms of increased H2O2 decomposition activity and/or enhanced H-2 to H2O reaction activity in their presence. (c) 2006 Elsevier B.V. All rights reserved.

}, keywords = {decomposition, direct synthesis, H2O2, metal additives, oxidation state, Pd catalysts, supports}, issn = {0926-860X}, doi = {10.1016/j.apcata.2006.04.010}, author = {Choudhary, Vasant R. and Samanta, C. and Choudhary, Tushar V.} } @article { ISI:000241849000022, title = {Direct somatic embryogenesis and plant regeneration in Garcinia indica Choiss}, journal = {Current Science}, volume = {91}, number = {8}, year = {2006}, month = {OCT}, pages = {1074-1078}, publisher = {CURRENT SCIENCE ASSN}, type = {Article}, address = {C V RAMAN AVENUE, PO BOX 8005, BANGALORE 560 080, INDIA}, abstract = {

Direct somatic embryogenesis without an intervening callus phase was induced from immature seeds of Gar- cinia indica Choiss. Woody plant medium supplemented with 6-benzyl amino purine (BAP) (4.44-22.19 mu m) alone or in combination with a-naphthaleneacetic acid (2.69 mu m) produces somatic embryos within a period of 2-3 weeks with 80\% frequency. Embryo induction was observed all over the explant surface. Origin of the embryo was confirmed histologically from sub-epidermal layer of the seed. Maturation of these embryos was achieved after 12 weeks of culture on a medium containing BAP (16.08 mu m) in combination with indole-3-acetic acid (2.85-5.71 mu m) and/or kinetin (4.65 mu m). About 75\% of the regenerated somatic embryos germinated into complete plantlets. The plantlets were acclimatized successfully with 92\% survival in greenhouse.

}, keywords = {Garcinia indica, guttifereae, seeds, somatic embryos}, issn = {0011-3891}, author = {Thengane, Shubhada Ratnakar and Deodhar, Swapna R. and Bhosle, S. V. and Rawal, S. K.} } @article { ISI:000239542900032, title = {Direct synthesis of nanocrystalline silver from the reaction between silver carboxylates and n-trioctylphosphine}, journal = {Journal of Nanoscience and Nanotechnology}, volume = {6}, number = {7}, year = {2006}, month = {JUL}, pages = {2095-2102}, publisher = {AMER SCIENTIFIC PUBLISHERS}, type = {Article}, address = {26650 THE OLD RD, STE 208, VALENCIA, CA 91381-0751 USA}, abstract = {

Neat n-Trioctylphosphine (TOP) has been used for the first ever time for reduction of silver nitrate and silver carboxylates (citrate, oleate, and myristate) under mild thermal reaction conditions. UV-visible absorption measurements of re-dispersible silver particles that were obtained by reduction of silver myristrate (product-IV) and silver nitrate (product-I) showed surface plasmon resonance absorption peak at 400 nm. The powder XRD pattern of fcc zero-valent silver resulted in diameters in the range of about 25-30 nm. TEM analysis showed particle diameter similar to that was observed by the XRD. FTIR spectroscopy revealed that the organics from the carboxylate group are retained by the nano-particles in case of product-IV however, presence of TOP is observed in product-I. It is found that when silver nitrate is reduced by TOP, spherical silver nano-particles with poor redispersity are formed but extended heating results in formation of long silver rods of micrometer size however, the re-dispersible nano-particles are easily formed when silver carboxylates are reduced by TOP.

}, keywords = {Chemical synthesis, Nanocrystalline, noble metal, XRD}, issn = {1533-4880}, doi = {10.1166/jnn.2006.339}, author = {Charan, Shobhit and Singh, Narendra and Khanna, P. K. and Patil, K. R.} } @article { ISI:000237477400077, title = {Directed organization of gold nanoclusters on silver nanowires: a step forward in heterostructure assembly}, journal = {Applied Physics Letters}, volume = {88}, number = {19}, year = {2006}, month = {MAY}, pages = {193103}, publisher = {AMER INST PHYSICS}, type = {Article}, address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA}, abstract = {

We investigate the directed assembly of tridecylamine protected gold nanoclusters of 4-5 nm size on functionalized silver nanowires of 55-60 nm diameter and the electron transfer behavior of this integrated structure using transmission electron microscopy, non-contact atomic force microscopy, and scanning tunneling microscopy/spectroscopy. Linear I-V for bare silver nanowire suggests metallic behavior but high tunnel resistance indicates presence of insulating layer on the surface. Identical I-Vs obtained for isolated gold nanoparticle and heterostructure suggests that electron transport across nanowires in the latter is governed by gold nanoparticles in contrast to expected ballistic or diffusive transport along their length.(c) 2006 American Institute of Physics.

}, issn = {0003-6951}, doi = {10.1063/1.2200284}, author = {Sharma, J. and Vivek, J. P. and Vijayamohanan, K. P. and Singh, P. and Dharmadhikari, C. V.} } @article {42469, title = {DMAP-catalyzed reaction of beta-ketoesters and dimethyl acetylenedicarboxylate: an efficient synthesis of polysubstituted benzenes and biaryls}, journal = {Tetrahedron}, volume = {62}, year = {2006}, month = {SEP}, pages = {10136{\textendash}10140}, type = {Article}, abstract = {

A DMAP catalyzed tandem addition{\textendash}cyclization{\textendash}dehydration sequence involving dimethyl acetylenedicarboxylate and β-ketoesters leading to polysubstituted benzene/biaryl derivatives is presented.

}, doi = {10.1016/j.tet.2006.08.031}, author = {Nair, Vijay and Vidya, N. and Biju, Akkattu T. and Deepthi, Ani B. and Abhilash, K. G. and Eringathodi, Suresh} } @article { ISI:000239289800024, title = {Double intramolecular oxymercuration: stereoselective synthesis of highly substituted bis-tetrahydrofuran}, journal = {Tetrahedron Letters}, volume = {47}, number = {33}, year = {2006}, month = {AUG}, pages = {5943-5947}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, type = {Article}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

Stereoselective intramolecular oxymercuration has been demonstrated as the key reaction for the efficient preparation of mono- and dihydroxylated unsymmetrical bis-tetrahydrofuran skeletons present in naturally occurring biologically active acetogenins using carbohydrates. These trans- and syn-selective intramolecular oxymercurations were explored in an enantio selective synthesis of the bis-tetrahydrofuran skeleton of mucoxin. (c) 2006 Elsevier Ltd. All rights reserved.

}, keywords = {acetogenins, Barton-McCombie deoxygenation, demercuration, intramolecular oxymercuration, unsymmetrical bis-tetrabydrofuran, Wittig reaction}, issn = {0040-4039}, doi = {10.1016/j.tetlet.2006.06.049}, author = {Mohapatra, Debendra K. and Mohapatra, Seetaram and Gurjar, Mukund K.} } @article { ISI:000251244900032, title = {Data-driven dynamic modeling and control of a surface aeration system}, journal = {Industrial \& Engineering Chemistry Research}, volume = {46}, number = {25}, year = {2007}, note = {Joint 6th International Symposium on Catalysis in Multiphase Reactors/5th International Symposium on Multifunctional Reactors (CAMURE-6/ISMR-5-), Pune, INDIA, JAN 14-17, 2007}, month = {DEC}, pages = {8607-8613}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

In this study we have developed a support vector regression (SVR) based data-driven model for predicting two important design parameters of surface aerators, namely, the volumetric mass transfer coefficient (k(L)(a) under bar) and fractional gas hold-up (epsilon(G)). The dynamical state of the surface aerator system was captured by acquiring pressure fluctuation signals (PFSs) at various design and operating conditions. The most informative features from PFS were extracted using the chaos analysis technique, which includes estimation of Lyapunov exponent, correlation dimensions, and Kolmogorov entropy. At similar conditions the values of k(L)(a) under bar and epsilon(G) were also measured. Two different SVR models for predicting the volumetric mass transfer coefficient (k(L)(a) under bar) and overall gas hold-up (epsilon(G)) as a function of chaotic invariants, design parameters, and operating parameters were developed showing test accuracies of 98.8\% and 97.1\%, respectively. Such SVM based models for the surface aerator can be potentially useful on a commercial scale for online monitoring and control of desired process output variables.

}, issn = {0888-5885}, doi = {10.1021/ie0700765}, author = {Gandhi, Ankit B. and Joshi, Jyeshtharaj B. and Jayaraman, Valadi K. and Kulkarni, Bhaskar D.} } @article { ISI:000250636200009, title = {Decomposition and/or hydrogenation of hydrogen peroxide over Pd/Al2O3 catalyst in aqueous medium: factors affecting the rate of H2O2 destruction in presence of hydrogen}, journal = {Applied Catalysis A-General}, volume = {332}, number = {1}, year = {2007}, month = {NOV}, pages = {70-78}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Hydrogen peroxide destruction by its decomposition and/or hydrogenation to water in the presence of H-2 over Pd(5 wt.\%)/Al2O3 catalyst in an aqueous reaction medium, similar to that used in the H-2-to-H2O2 oxidation, has been thoroughly investigated at different reaction conditions. The H2O2 destruction is strongly influenced by the oxidation state of Pd in the catalyst and also by the presence of different halide anions (viz. F-, Cl-, Br- and I-) in the acidic aqueous medium or in the catalyst, depending upon the concentration of halide anions. The cations associated with halide anions have, however, a little or no influence on the H2O2 destruction. The iodide anions strongly poisoned the catalyst, even at their very low concentration. The fluoride anions have only a small effect on the H2O2 destruction. The chloride or bromide anions drastically inhibit the rapid H2O2 decomposition, but promote the slower H2O2 hydrogenation. The H2O2 destruction reactions are strongly influenced by the halide anion and acid concentrations. The presence of acid (protons) plays a very important role in drastically reducing the H2O2 destruction, particularly in the presence of chloride anions. Both in the presence and absence of Cl- or Br- anions, the H2O2 destruction activity of the catalyst is markedly reduced because of the oxidation of Pd but it is drastically increased due to the presence of H-2. A plausible reaction mechanism for the rapid H2O2 decomposition and slower H2O2 hydrogenation reactions, prevailing under the different reaction conditions, has also been discussed. (C) 2007 Elsevier B.V. All rights reserved.

}, keywords = {decomposition of H2O2, halide anions as catalyst promoter or indicator, Hydrogen peroxide, hydrogenation of H2O2, Pd/Al2O3}, issn = {0926-860X}, doi = {10.1016/j.apeata.2007.08.004}, author = {Choudhary, Vasant R. and Samanta, Chanchal and Jana, Prabhas} } @article { ISI:000246282600007, title = {Density functional static dipole polarizability and first-hyperpolarizability calculations of Na-n (n=2, 4, 6, 8) clusters using an approximate CPKS method and its comparison with MP2 calculations}, journal = {Journal of Chemical Theory and Computation}, volume = {3}, number = {3}, year = {2007}, month = {MAY}, pages = {716-727}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

{We report the static dipole polarizability and first-hyperpolarizability of the sodium atom clusters, Na-n

}, issn = {1549-9618}, doi = {10.1021/ct6003627}, author = {Sophy, K. B. and Calaminici, Patrizia and Pal, Sourav} } @article { ISI:000249329300010, title = {Deprotonation of 1,2-dialkylpyridinium ions: a DFT study of reactivity and site selectivity}, journal = {Journal of Physical Chemistry A}, volume = {111}, number = {36}, year = {2007}, month = {SEP}, pages = {8823-8828}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

A site-selectivity model, based on the Fukui function as a local reactivity descriptor, has been applied to 1.2-disubstituted pyridinium ions incorporating two competing sites of similar reactivity, i.e., 1-methylene and 2-methylene, which may undergo deprotonation depending on the nature of substituent present on these moieties. Applicability of the local HSAB rule, in context with the Li-Evans{\textquoteright} generalized HSAB principle suggesting the hard-hard interactions to be controlled by minimum Fukui function, has been illustrated. Global and local reactivity descriptors have been computed by carrying out DFT calculations at B3LYP/6-31++G** level using Mulliken and NPA methods for charge analysis. A comparison with the calculated deprotonation energies involving two sites indicates that the observed site selectivity in differently substituted pyridinium ions is better explained by the Li-Evans rule of minimum Fukui function for hard-hard interactions.

}, issn = {1089-5639}, doi = {10.1021/jp072812o}, author = {Gupta, Neelima and Garg, Reena and Shah, Kirti Kr. and Tanwar, Akhilesh and Pal, Sourav} } @article { ISI:000252235900014, title = {Design, synthesis, and micellar properties of bile acid dimers and oligomers linked with a 1,2,3-triazole ring}, journal = {Tetrahedron}, volume = {63}, number = {52}, year = {2007}, month = {DEC}, pages = {12927-12934}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, type = {Article}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

1,3-Dipolar cycloaddition of propargyl esters of bile acids to azide group attached at different positions of bile acids gave dimers, trimer, and tetramer linked with 1,2,3-triazole. These dimeric and oligomeric structures were able to solubilize hydrophilic dye-cresol red, in nonpolar solvent. (c) 2007 Elsevier Ltd. All rights reserved.

}, issn = {0040-4020}, doi = {10.1016/j.tet.2007.10.042}, author = {Aher, Nilkanth G. and Pore, Vandana S. and Patil, Sachin P.} } @article { ISI:000244119200031, title = {Designing a self-associated cationic polymer for enhanced compatibility, palatability, and gastric release of cefuroxime axetil}, journal = {Biomacromolecules}, volume = {8}, number = {2}, year = {2007}, month = {FEB}, pages = {532-542}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Cefuroxime axetil (CA) has exhibited interactions with the polymers hydroxypropyl methylcellulose phthalate, cellulose acetate trimellitate, and Eudragit E resulting in the generation of unacceptable amounts of impurities and degradation. Formulations, which mask the bitter taste of CA and release it immediately in the stomach, have therefore not been possible. In an attempt to overcome the interaction with CA, we report a self-associated cationic polymer (NREP) containing methyl methacrylate (MMA), 2-hydroxy ethylmethacrylate (HEMA), and 4-vinyl pyridine (4-VP). The hydrogen bonding between the pyridine nitrogen and the hydroxyl groups of HEMA results in strong intrachain associations, prevents interactions between NREP and CA, and inhibits degradation of CA. This has been validated by differential scanning calorimetry, Fourier transform infrared spectroscopy, NMR, and high-performance liquid chromatography analysis. These self-associations restrict polymer chain motions, enhance biocompatibility, and lead to a higher T-g, which ensures that NREP does not become tacky in processes involving heat. The judicious choice of the hydrophobic and hydrophilic monomers renders the polymer hydrophobic enough as to mask the bitter taste of CA at near neutral pH. Incorporation of the basic monomer 4-VP ensures rapid dissolution of the polymer and release of CA at the acidic pH prevalent in the stomach. The work indicates an approach to design pH-sensitive polymers for dosage forms that meet the pharmacokinetic requirements of the drug.

}, issn = {1525-7797}, doi = {10.1021/bm060673v}, author = {Menjoge, Anupa R. and Kulkarni, Mohan G.} } @article { ISI:000245098400014, title = {Development of a soft sensor for a batch distillation column using support vector regression techniques}, journal = {Chemical Engineering Research \& Design }, volume = {85}, number = {A2}, year = {2007}, month = {FEB}, pages = {283-287}, publisher = {INST CHEMICAL ENGINEERS}, type = {Article}, address = {165-189 RAILWAY TERRACE, DAVIS BLDG, RUGBY CV21 3HQ, ENGLAND}, abstract = {

A support vector regression (SVR)-based model is developed for a batch distillation process in order to estimate the product compositions from temperature measurements. Kernel function such as linear, polynomial and RBF are employed for SVR modelling. The original process data was generated by simulating the batch distillation process, varying the initial feed composition and boilup rate from batch to batch. Within each batch reflux ratio was also randomly changed to represent the true dynamics of the batch distillation. The results show the potential of the method for developing softsensor for chemical processes.

}, keywords = {Batch distillation, composition estimation, soft sensor, support vector regression}, issn = {0263-8762}, doi = {10.1205/cherd05026}, author = {Jain, P. and Rahman, I. and Kulkarni, B. D.} } @article { ISI:000251763600015, title = {Development of support vector regression (SVR)-based correlation for prediction of overall gas hold-up in bubble column reactors for various gas-liquid systems}, 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 = {7078-7089}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, type = {Article}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

The objective of this study was to develop a unified data-driven correlation for the overall gas hold-up for various gas-liquid systems using support vector regression (SVR)-based modeling technique. Over the years, researchers have amply quantified the hydrodynamics of bubble column reactors in terms of the overall gas hold-up. In this work, about 1810 experimental points were collected from 40 open sources spanning the years 1965-2007. The model for overall gas hold-up was established as a function of several parameters which include superficial gas velocity, superficial liquid velocity, gas density, molecular weight of gas, sparger type, sparger hole diameter, number of sparger holes, liquid viscosity, liquid density, liquid surface tension, operating temperature, operating pressure and column diameter of the gas-liquid system. For understanding the hold-up behavior, the data used for training the model was grouped into various gas-liquid systems viz., air-water, gas-aqueous viscous liquids, gas-organic liquids, gas-aqueous electrolyte solutions and gas-liquid systems operated over a wide range of pressure. A generalized model established using SVR was evaluated for its performance for various gas-liquid systems. Statistical analysis showed that the proposed generalized SVR-based correlation for overall gas hold-up has prediction accuracy of 97\% with average absolute relative error (\% AARE) of 12.11\%. A comparison of this correlation with the selected system specific correlations in the literature showed that the developed SVR-based correlation significantly gives enhanced prediction of overall gas hold-up. (C) 2007 Published by Elsevier Ltd.

}, keywords = {bubble column reactor, overall gas hold-up, support vector regression}, issn = {0009-2509}, doi = {10.1016/j.ces.2007.07.071}, author = {Gandhi, Ankit B. and Joshi, Jyeshtharaj B. and Jayaraman, Valadi K. and Kulkarni, Bhaskar D.} } @article { ISI:000242468700017, title = {Development of transdermal drug-delivery films with castor-oil-based polyurethanes}, journal = {Journal of Applied Polymer Science}, volume = {103}, number = {2}, year = {2007}, month = {JAN}, pages = {779-788}, publisher = {JOHN WILEY \& SONS INC}, type = {Article}, address = {111 RIVER ST, HOBOKEN, NJ 07030 USA}, abstract = {

Two different types of polyurethanes (PUs) were prepared with castor oil, ethylene glycol, isophorene diisocyanate and castor oil, and isophoren diisocyanate and poly(ethylene glycol) (400 or 600). PU films were prepared and characterized by Fourier transform infrared spectroscopy, differential scanning calorimetry, and gel permeation chromatography. We prepared transdermal patches by loading different amounts of drug, plasticizer, and penetration enhancer. In vitro drug permeability through the castor-oil-based aliphatic PU patches was examined with a Keshary-Chien diffusion cell. The effect of castor oil on the film-forming properties and the effect of penetration enhancers on diffusion characteristics of indomethacin (IDM) drug through the castor-oil-based PU were investigated. Prolonged release of IDM was observed from the prepared PU patches. In vitro drug diffusion revealed that slow and prolonged release of IDM was achieved in the absence of penetration enhancers. The use of penetration enhancers showed a significant effect on drug diffusion. (c) 2006 Wiley Periodicals, Inc.

}, keywords = {castor oil, drug delivery, polyurethane, transdermal}, issn = {0021-8995}, doi = {10.1002/app.25070}, author = {Shelke, Namdev B. and Sairam, Malladi and Halligudi, Shivaraj B. and Aminabhavi, Tejraj M.} } @article {AYC:AYCHJ3047, title = {Different interaction motifs of dipolar S = O center dot center dot center dot C = O contacts that associate diastereomers of 2,4(6)-di-O-benzoyl-6(4)-O-{[(1S)-7,7-dimethyl-2-oxo-bicyclo[2.2.1]heptan-1-ylmethyl]-sulfonyl}-myo-inositol 1,3,5-ortho-acetate}, journal = {Acta Crystallographica Section C-Structural Chemistry}, volume = {63}, number = {9}, year = {2007}, month = {SEP}, pages = { O555-O558}, publisher = {Blackwell Publishing Ltd}, type = {Article}, abstract = {

Diastereomeric mixtures of 2,4(6)-di-O-benzoyl-6(4)-O-[(1S)-10-camphorsulfonyl]-myo-inositol 1,3,5-orthoesters associate in their crystal structures via different geometries of S=O...C=O short contacts, depending upon the substitution. A comparison of the dimeric association in the orthoacetate and orthoformate (solvated) derivatives shows a sheared parallel motif of dipolar S=O...C=O contacts bridging the former, whereas perpendicular S=O...C=O contacts occur in the latter. The title compound, C32H34O11S, is chiral, owing to the presence of the camphor moiety.

}, issn = {1600-5759}, doi = {10.1107/S0108270107035858}, author = {Manoj, Kochunnoonny and Gonnade, R. G. and Bhadbhade, Mohan M. and Shashidhar, M. S.} } @article { ISI:000246060000033, title = {Dipole moments and polarizabilities of some small radicals using constrained variational response to fock-space multi-reference coupled-cluster theory}, journal = {Chemical Physics Letters}, volume = {438}, number = {4-6}, year = {2007}, month = {APR}, pages = {321-325}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

In this Letter, we present dipole moments and polarizabilities of some open-shell doublet radicals, obtained analytically using constrained variational response to Fock-space (FS) multi-reference (MR) coupled cluster (CC) theory. These radicals can be treated as electron attached (EA) states of the corresponding closed-shell cations. Additionally, we also report analytical polarizabilities of some doublet radicals, which can be considered as ionized (IP) states of the corresponding anions. We compare our results with finite field FSMRCC response and the available benchmark results. (c) 2007 Elsevier B.V. All rights reserved.

}, issn = {0009-2614}, doi = {10.1016/j.cplett.2007.02.075}, author = {Manohar, Prashant Uday and Pal, Sourav} } @article { ISI:000244006000001, title = {Direct comparison of the aging and memory effects of magnetic nanoclusters and nanoparticles}, journal = {Solid State Communications}, volume = {141}, number = {6}, year = {2007}, month = {FEB}, pages = {307-310}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, type = {Article}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

The magnetic characteristics of a dense magnetic nanoparticle system and a spin glass system consisting of magnetic nanoclusters are compared. Zero field cooled and field cooled magnetization measurements, including aging and memory experiments, of the nanoparticle and the magnetic cluster systems show similar characteristics, suggesting a common origin for the spin glass-type behavior of the magnetic nanoparticle and nanocluster systems. (C) 2006 Published by Elsevier Ltd.

}, keywords = {Magnetic nanoparticles, magnetic properties, spin glasses}, issn = {0038-1098}, doi = {10.1016/j.ssc.2006.11.015}, author = {Sankar, C. Raj and Vijayanand, S. and Verma, Seema and Joy, Pattayil Alias} } @article { ISI:000251208900068, title = {Direct formation of H2O2 from H-2 and O-2 and decomposition/hydrogenation of H2O2 in aqueous acidic reaction medium over halide-containing Pd/SiO2 catalytic system}, journal = {Catalysis Communications}, volume = {8}, number = {12}, year = {2007}, month = {DEC}, pages = {2222-2228}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Formation of H2O2 from H-2 and O-2 and decomposition/hydrogenation of H2O2 have been studied in aqueous acidic medium over Pd/SiO2 catalyst in presence of different halide ions (viz. F-, Cl- and Br-). The halide ions were introduced in the catalytic system via incorporating them in the catalyst or by adding into the reaction medium. The nature of the halide ions present in the catalytic system showed profound influence on the H2O2 formation selectivity in the H-2 to H2O2 oxidation over the catalyst. The H2O2 destruction via catalytic decomposition and by hydrogenation (in presence of hydrogen) was also found to be strongly dependent upon the nature of the halide ions present in the catalytic system. Among the different halides, Br- was found to selectivity promote the conversion of H-2 to H2O2 by significantly reducing the H2O2 decomposition and hydrogenation over the catalyst. The other halides, on the other hand, showed a negative influence on the H2O2 formation by promoting the H-2 combustion to water and/or by increasing the rate of decomposition/hydrogenation of H2O2 over the catalyst. An optimum concentration of Br- ions in the reaction medium or in the catalyst was found to be crucial for obtaining the higher H2O2, yield in the direct synthesis. (c) 2007 Elsevier B.V. All rights reserved.

}, keywords = {Br- catalyst promoter, direct H2O2 formation, H2O2 decomposition, Pd/SiO2 catalyst}, issn = {1566-7367}, doi = {10.1016/j.catcom.2007.05.007}, author = {Samanta, Chanchal and Choudhary, Vasant R.} } @article { ISI:000244798300028, title = {Direct hydrothermal synthesis of mesoporous Sn-SBA-15 materials under weak acidic conditions}, journal = {Microporous and Mesoporous Materials}, volume = {100}, number = {1-3}, year = {2007}, month = {MAR}, pages = {210-226}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

A direct synthetic route for the preparation of Sn-SBA-15 materials with n(Si)/n(Sn), ratios ranging from 100 to 10 under milder acidic conditions than normally employed for the preparation of Si-SBA-15 is reported. The changes in the pH conditions of the gel were made through an adjustment of the molar ratio of n(H2O) to n(HCl) (\< 1 pH \< 2) during preparation. The samples prepared under three different acidic conditions have been characterized by various techniques. An expansion of the lattice (powder XRD) and an increase in mesopore area (low temperature N-2 adsorption) indicate that the hexagonal structure of the SBA- 15 is maintained with no loss of long range ordering. The UV-vis reflectance spectra of Sn-SBA-15 samples show the presence of Sn4+ ions both in tetrahedral and octahedral environment. Si-29 MAS NMR spectra of samples prepared under an intermediate acid condition show the presence Of Q(3) and Q(4) species. Their ratio increases with a decrease in tin content. The presence of Si in (2Si, 2Sn) i.e., Q(2) environment may point to incorporation of considerable Sn4+ ions in tetrahedral positions. Sn-Mossbauer spectroscopic studies reveal that Sn2+ species form upon reductive treatments and can probably be stabilized in the pore wall upon reoxidation. This to some extent is an indication of the formation and stabilization of Si-O-Sn-O-Si linkages in Sn-SBA-15. A progressive increase in the pH of the medium (increasing the n(H2O) to n(HCl), ratio) results in the location of Sn4+ ions, (a) at the surface of the mesopores (surface of the corona region) as a thin film of SnO2 or small aggregates (loss in mesopore area) depending on the concentration of Sn; (b) at the walls of the mesopore structure, substituting Si4+ ions (some lattice expansion and tetrahedral Sn4+ ions); and/or (c) as a part of the corona region, neutralizing the resulting Si-OH groups (a loss of micropore area and octahedral Sn4+ ions). The studies reveal that the method of preparation, n(H2O)/n(HCl) ratio and the n(Si)/n(Sn) ratio (concentration of SnCl4) of the gel significantly influence the type of tin species in the resulting Sn-SBA-15 samples. (c) 2006 Elsevier Inc. All rights reserved.

}, keywords = {direct synthesis of Sn-SBA-15, Si-29 and Sn-119 MAS-NMR, Sn-mossbauer spectroscopic studies, Sn-SBA-15, tin-mesoporous silica}, issn = {1387-1811}, doi = {10.1016/j.micromeso.2006.10.042}, author = {Shah, P. and Ramaswamy, A. V. and Lazar, Karoly and Ramaswamy, Veda} } @article { ISI:000249542900010, title = {Direct oxidation of H-2 to H2O2 over Br and F-promoted Pd/Al2O3 in aqueous acidic medium: influence of the concentration of Br and F and the method of incorporation of the two halogens in the catalyst on their beneficial synergetic effect on the net H2O2}, journal = {Applied Catalysis A-General}, volume = {329}, year = {2007}, month = {OCT}, pages = {79-85}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Influence of the addition of F (0-1.1 mmol/g) in the pre-brominated Pd/Al2O3 (Br loading = 0.13 mmol/g) and also that of Br (0.13 mmol/g) in the pre-fluorinated Pd/Al2O3 (F loading = 0.53 mmol/g) on the net H2O2 formation in the H-2-to-H2O2 oxidation (with H-2/O-2 mole ratio of 1.0) over the halogenated catalysts in aqueous acidic (0.1 M H3PO4) medium have been investigated. In both the cases, the highest synergetic effect (resulting in the highest net H2O2 formation) produced by the addition of other halogen is observed at its optimum concentration (viz. 0.13 mmol Br/g in the fluorinated Pd/Al2O3 and 0.13 mmol F/g in the pre-brominated Pd/Al2O3). The beneficial synergetic effect of the two halogens is also found to be strongly influenced by the way of incorporation of the two halogens in the catalyst. The enhancement in the net rate of H2O2 formation due to the synergetic effect for the different methods of Pd/Al2O3 halogenation is in the following order: simultaneous bromination and fluorination \< first fluorination and then bromination \< first bromination and then fluorination. The fluorination (at optimum concentration of 0.13 mmol F/g) of the pre-brominated (0.13 mmol Br/g) Pd/Al2O3 led to the best catalyst for the H-2-to-H2O2 oxidation with 100\% H-2 conversion and 78\% H2O2 yield/selectivity. The destruction of H2O2 by its decomposition and/or hydrogenation over the halogenated catalysts has also been studied. (c) 2007 Published by Elsevier B.V.

}, keywords = {F and Br-promoted Pd/Al2O3, Hydrogen peroxide, oxidation of H-2-to-H2O2, synergetic effect of F and Br}, issn = {0926-860X}, doi = {10.1016/j.apcata.2007.06.024}, author = {Choudhary, Vasant R. and Jana, Prabhas} } @article { ISI:000251244900026, title = {Direct oxidation of hydrogen to hydrogen peroxide over Pd (or PdO)/Al2O3 in aqueous reaction medium: influence of different acids and halide anions in reaction medium on formation and destruction of H2O2}, journal = {Industrial \& Engineering Chemistry Research}, volume = {46}, number = {25}, year = {2007}, note = {Joint 6th International Symposium on Catalysis in Multiphase Reactors/5th International Symposium on Multifunctional Reactors (CAMURE-6/ISMR-5-), Pune, INDIA, JAN 14-17, 2007}, month = {DEC}, pages = {8566-8573}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Effects of different mineral acids (viz. H2SO4, H3PO4, HNO3, HCl, HBr, and HI), acid (H3PO4) concentration, different halide anions (viz. F-, Cl-, Br-, and I-), and halide anion concentration in aqueous reaction medium on the H2O2 formation (in H-2-to-H2O2 oxidation) and/or on the H2O2 destruction (by H2O2 decomposition and hydrogenation) activities of Pd (or PdO)/Al2O3 catalyst (at 300 K and atmospheric pressure) have been thoroughly investigated. Among the different halide anions, Br- anions are most effective for promoting the H2O2 formation and inhibiting the H2O2 destruction by both the H2O2 decomposition and/or hydrogenation. The cations associated with the halide anions, however, have only a little or no influence on both the H2O2 formation and destruction. The concentration of the different halide anions has a strong influence on the H-2 conversion and H2O2 formation and destruction activities of the Pd/Al2O3. The H2O2 formation activity in the presence of Br- or Cl- anions is highest at the optimum concentration of halide (about 1.0 mmol/dm(3)). it is also highest at the optimum concentration of phosphoric acid (between 0.1 and 0.3 mol/dm(3)). In general, the H2O2 formation is increased with decreasing the H2O2 destruction activity of the catalyst, indicating a close relationship between the two. Br- anions act as an excellent catalyst promoter for Pd/Al2O3 catalyst, but they show only a small promoting effect for PdO/Al2O3 catalyst. The next choice for halide promoter for Pd/Al2O3 catalyst is Cl- anions. F- and I- anions are, however, catalyst inhibitor and strong poison, respectively, for the H2O2 formation. At the same concentration, Br- anions are more effective than Cl- anions for inhibiting the H2O2 destruction reactions over Pd/Al2O3 Catalyst. For both halide promoters (Cl- and Br-), the net H2O2 formation is controlled by the H2O2 hydrogenation rather than by the H2O2 decomposition.

}, issn = {0888-5885}, doi = {10.1021/ie061653c}, author = {Choudhary, Vasant R. and Ingole, Yugesh V. and Samanta, Chanchal and Jana, Prabhas} } @article { ISI:000242759500015, title = {Direct synthesis of H2O2 from H-2 and O-2 over Pd/H-beta catalyst in an aqueous acidic medium: influence of halide ions present in the catalyst or reaction medium on H2O2 formation}, journal = {Catalysis Communications}, volume = {8}, number = {1}, year = {2007}, month = {JAN}, pages = {73-79}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

The influence of different halide ions present in the catalyst or reaction medium on the performance of Pd/H-beta catalyst in the direct H2O2 synthesis in an aqueous acidic (0.03 M H3PO4) reaction medium at 27 degrees C and atmospheric pressure has been thoroughly investigated. The results showed a strong influence of both the bulk Pd oxidation state in the catalyst and the halide ions added to the reaction medium on the performance of the catalyst in the H-2 to H2O2 oxidation, H2O2 decomposition/hydrogenation reactions. The different ammonium halides impregnated reduced Pd/H-beta catalyst calcined in inert (N-2) and oxidizing (air) gaseous atmospheres also revealed that the bulk Pd oxidation state and nature of the halide ions present in the catalyst together control the overall performance of the catalyst in the H2O2 formation reaction. The presence of halide ions in reaction medium or in the catalyst significantly changes the selectivity for H2O2 formation in the direct H2O2 synthesis. Bromide ions are found to remarkably enhance the H2O2 selectivity in the direct H2O2 synthesis irrespective of the Pd oxidation state in the catalyst. The promoting action of Br- is attributed mainly to the large decrease in the H2O2 decomposition and hydrogenation activities of the catalyst and also inhibition for the non-selective H-2-to-water oxidation over the catalyst. (c) 2006 Elsevier B.V. All rights reserved.

}, keywords = {direct H2O2 synthesis, H-P supported Pd catalyst, H2O2 decomposition, H2O2 hydrogenation, promoting action of bromide ions}, issn = {1566-7367}, doi = {10.1016/j.catcom.2006.05.027}, author = {Samanta, Chanchal and Choudhary, Vasant R.} } @article { ISI:000249864300003, title = {Direct synthesis of H2O2 from H-2 andO(2) and decomposition/hydrogenation of H2O2 in an aqueous acidic medium over halide-modified Pd/Al(2)O3 catalysts}, journal = {Applied Catalysis A-General}, volume = {330}, year = {2007}, month = {OCT}, pages = {23-32}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Direct synthesis Of H2O2 from its elements was carried out in an acidic aqueous reaction medium over halide-modified oxidized and reduced Pd/ Al2O3 catalysts under very mild conditions (at 27 degrees C and atmospheric pressure). The halide ions were introduced into the catalyst by incorporating halide ions into supported Pd/gamma-Al2O3 catalyst or via depositing halide ions on the support (gamma-Al2O3) prior to Pd deposition. The H2O2 decomposition and hydrogenation over the corresponding catalysts were also carried out under the reaction conditions similar to those employed for the H2O2 synthesis in order to elucidate the factors strongly affecting the H2O2 yield/selectivity in the direct H2O2 process. The performance of halide-modified Pd/Al2O3 catalysts in the direct H2O2 synthesis revealed that halide insertion in the catalyst system prior to or after Pd deposition on the support had comparable qualitative effect on the H2O2 formation. Both the Pd oxidation state and the nature of the halide ions had strong influences on the H-2 conversion (in direct H2O2 Synthesis process) and H2O2 decomposition and/or hydrogenation reaction. While the effect of Pd oxidation state on the H2O2 formation was significant for the catalytic system containing F- and Cl- ions, the influence of the Pd oxidation state was found less important for the catalyst system containing Br- ions; the H2O2 formation selectivity increased significantly due to the presence of Br- ions, irrespective of the Pd oxidation state. The nature of the H2O2 destruction pathway (i.e. hydrogenation and/or decomposition) in the presence of hydrogen over halide-modified Pd/Al2O3 catalysts was found to be strongly dependent upon the nature of the halide ions incorporated in the catalyst during halide-modification of the catalyst. (C) 2007 Elsevier B.V. All rights reserved.

}, keywords = {direct H2O2 synthesis, H2O2 decomposition, H2O2 hydrogenation, halide-modification, Pd oxidation state}, issn = {0926-860X}, doi = {10.1016/j.apcata.2007.06.030}, author = {Samanta, Chanchal and Choudhary, Vasant R.} } @article {42760, title = {Displacement-induced switching rates of bioresponsive hydrogel microlenses}, journal = {Chemistry of Materials}, volume = {19}, year = {2007}, month = {MAY}, pages = {2527-2532}, type = {Article}, doi = {10.1021/cm063086p}, author = {Kim, Jongseong and Singh, Neetu and Lyon, L. Andrew} } @article { ISI:000250610300004, title = {Diverse forms of pin-II family proteinase inhibitors from capsicum annuum adversely affect the growth and development of helicoverpa armigera}, journal = {Gene}, volume = {403}, number = {1-2}, year = {2007}, month = {NOV}, pages = {29-38}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Novel forms of Pin-II type proteinase inhibitor (PIs) cDNAs (CanPIs) having three or four inhibitory repeat domains (IRD) were isolated from the developing green fruits of Capsicum annuum. Deduced amino acid (aa) sequences of the CanPIs showed up to 15\% sequence divergence among each other or reported inhibitors (CanPI-1 AF039398, CanPI-2 AF221097). Amino acid sequence analysis of these CanPIs revealed that three IRD Pls have trypsin inhibitory sites, while four IRD CanPIs have both trypsin and chymotrypsin inhibitory sites. Four CanPIs, two having three IRD (CanPI-3 AY986465 and CanPI-5 DQ005912) and two having four IRD (CanPI-7 DQ005913 and CanPI-9 DQ005915), were cloned in Pichia pastoris to express recombinant CanPIs. Recombinant CanPIs inhibited 90\% of bovine trypsin (TI), while chymotrypsin inhibition (0) varied with the number of chymotrypsin inhibitory sites in the CanPIs. Recombinant inhibitors inhibited over 70\% of the gut proteinase activity of Helicoverpa armigera. H. armigera larvae fed on recombinant CanPIs individually incorporated into artificial diet, showed 35\% mortality; in addition, weight gain in H. armigera larvae and pupae was severely reduced compared to controls. Of the four CanPIs, CanPI-7, which has two sites for TI and CI, was the only one to have a consistently antagonistic effect on H. armigera growth and development. We conclude that among the four recombinant Pls tested, CanPIs containing diverse IRDs are best suited for developing insect-resistant transgenic plants. (c) 2007 Elsevier B.V. All rights reserved.

}, keywords = {insect resistance, IP repeats, PI-insect interaction, Pichia pastoris, potato type 2 inhibitors (Pot-II), Solanaceae}, issn = {0378-1119}, doi = {10.1016/j.gene.2007.07.024}, author = {Tamhane, Vaijayantl A. and Giri, Ashok P. and Sainani, Mohini N. and Gupta, Vidya S.} } @article { ISI:000246978800037, title = {DMFC at low air flow operation: study of parasitic hydrogen generation}, journal = {Electrochimica Acta}, volume = {52}, number = {19}, year = {2007}, month = {MAY}, pages = {6060-6067}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, type = {Article}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

In this paper, the effect of hydrogen generation in direct methanol fuel cells (DMFC) is described. Under certain operating conditions hydrogen generation occurs in DMFC causing an additional methanol consumption and a decrease of the cell voltage. For the present experiments a segmented cell with an active area of 244 cm 2 is used. The cell has 196 segments which are regularly distributed on the whole area. By this experimental setup hydrogen generation was found in regions with insufficient air supply. Hydrogen generation was analyzed by systematically applying different air flow rates and detecting the local current densities. The theory for hydrogen generation is confirmed by the results obtained from the segmented cell. A correlation between open circuit voltage (OCV), air flow rate and hydrogen generation was observed. Furthermore, half-cell measurements with different methanol concentrations were performed and used for analyzing the processes during hydrogen generation. The work clearly indicates the importance of sufficient cathode air supply for DMFC. Starved cathode areas not only do not contribute to the overall current generation but in addition reduce the power and efficiency by the parasitic generation of hydrogen. (C) 2007 Elsevier Ltd. All rights reserved.

}, keywords = {DMFC, Efficiency, electrolytic hydrogen evolution, oxygen depletion, side-effects}, issn = {0013-4686}, doi = {10.1016/j.electacta.2007.03.067}, author = {Dohle, H. and Mergel, J. and Ghosh, P. C.} } @article { ISI:000256536200010, title = {De novo shoot regeneration from root cultures of garcinia indica choiss}, journal = {Indian Journal of Experimental Biology}, volume = {46}, number = {6}, year = {2008}, month = {JUN}, pages = {482-486}, publisher = {NATL INST SCIENCE COMMUNICATION}, type = {Article}, address = {DR K S KRISHNAN MARG, NEW DELHI 110 012, INDIA}, abstract = {

Roots of plantlets of Garcinia indica when cultured for long time on half strength MS medium supplemented with BAP (0.44-2.22 mu M) showed production of de novo shoots. Roots attached to mother plant showed more number of shoots, while excised root segments produced lesser shoots. Shoots (0.5-0.8 cm) were transferred to elongation medium consisting of Woody Plant Medium (WPM) supplemented with BAP (4.44-22.69 mu M), IAA (5.71 mu M and kinetin (4.65 mu M). It was observed that shoot length increased to 1-2 cm. WPM medium supplemented with NAA (2.69-10.74 mu M) and IBA (4.90 mu M) induced rooting within 20-25 days. Using the present protocol, 20-25 plantlets could be regenerated from single root explant within 3 to 4 months. The protocol has potential for large scale production of elite plants.

}, keywords = {Garcinia indica, guttifereae, organogenesis, roots, shoots}, issn = {0019-5189}, author = {Deodhar, Swapna R. and Thengane, R. J. and Thengane, Shubhada Ratnakar} } @article { ISI:000255704100017, title = {Density functional investigations of electronics structure and dehydrogenation reactions of Al- and Si-substituted magnesium hydride}, journal = {ChemPhysChem }, volume = {9}, number = {6}, year = {2008}, month = {APR}, pages = {928-934}, publisher = {WILEY-V C H VERLAG GMBH}, type = {Article}, address = {PO BOX 10 11 61, D-69451 WEINHEIM, GERMANY}, abstract = {

{The effect on the hydrogen storage attributes of magnesium hydride (MgH2) of the substitution of Mg by varying fractions of Al and Si is investigated by an ab initio plane-wave pseuodopotential method based on density functional theory. Three supercells, namely, 2 x 2 x x 3 x 1 x 1 and 5 x 1 x 1 are used for generating configurations with varying amounts (fractions x=0.0625, 0.1, and 0.167) of impurities. The analyses of band structure and density of states (DOS) show that, when a Mg atom is replaced by Al, the band gap vanishes as the extra electron occupies the conduction band minimum. In the case of Si-substitution, additional states are generated within the band gap of pure MgH2-significontly reducing the gap in the process. The reduced band gaps cause the Mg-H bond to become more susceptible to dissociation. For all the fractions, the calculated reaction energies for the stepwise removal of H-2 molecules from Al- and Si-substituted MgH2 ore much lower than for H-2 removal from pure MgH2. The reduced stability is also reflected in the comparatively smaller heats of formation (Delta H-f) of the substituted MgH2 systems. Si causes greater destabilization of MgH2 than Al for each x. For fractions x = 0.167 of Al

}, keywords = {band structure, Density functional calculations, hydrides, Hydrogen storage, Thermodynamics}, issn = {1439-4235}, doi = {10.1002/cphc.200700860}, author = {Kelkar, Tuhina and Pal, Sourav and Kanhere, Dilip G.} } @article { ISI:000252569600003, title = {Development and application of a method for analysis of lufenuron in wheat flour by gas chromatography-mass spectrometry and confirmation of bio-efficacy against Tribolium castaneum (Herbst) (Coleoptera : Tenebrionidae)}, journal = {Journal of Chromatography B-Analytical Technologies in the Biomedical and Life Sciences}, volume = {861}, number = {1}, year = {2008}, month = {JAN}, pages = {16-21}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

A new analytical method using gas chromatography with mass spectrometry (GC-MS) for the quantitative determination of lufenuron, a benzoylphenylurea (BPU) class of insecticide, from wheat flour has been developed and applied for time-dependant residue monitoring in treated wheat flour. The analyte was extracted from wheat flour by a single step solid-liquid extraction by using ethyl acetate and subsequently cleaned up using the Primary Secondary Amine as a sorbent prior to GC-MS analysis. The present method provides sufficient sensitivity as reflected by the values of limit of detection (LOD) and limit of quantification (LOQ), 5 ng/mL (S/N similar to 3) and 50 ng/mL (the lowest validation point on the calibration curve), respectively. The calibration curve showed an excellent linearity in the concentration range of 50-1000 ng/mL (r(2) = 0.998). The average recovery for spiked samples at three concentrations (150, 300, and 450 ng/g) was 98.23 +/- 2.52\% R.S.D. The method was applied for the determination of lufenuron residues in treated wheat flour samples. Simultaneous determination of bio-efficacy of lufenuron residues was also carried out against the red flour beetle, Tribolium castaneum to correlate the actual residual effect of lufenuron as detected by the analytical method, over a period of 3 months. The findings revealed that the residual concentration of lufenuron were neither uniform nor in descending order over a period of 3 months in wheat flour, possibly because of an uneven dispersal in the treated wheat which was subsequently milled into flour, as confirmed by GC-MS analysis. However, the residues of lufenuron were sufficient to produce 100\% mortality of T. castaneum larvae up to 3 months. The results have been discussed in view of the potential of lufenuron as a candidate molecule for the control of stored product pests. (c) 2007 Elsevier B.V. All rights reserved.

}, keywords = {bio-efficacy, GC-MS, lufenuron, method development, residue analysis, Tribolium castaneum, Wheat}, issn = {1570-0232}, doi = {10.1016/j.jchromb.2007.11.026}, author = {Ahire, Kedar C. and Arora, Manjit S. and Mukherjee, Samindra N.} } @article { ISI:000252815300072, title = {Development of nanofibrous morphology in LDPE/LLDPE/PP blends and its effect on mechanical properties of blend films}, journal = {Journal of Applied Polymer Science}, volume = {107}, number = {6}, year = {2008}, month = {MAR}, pages = {4005-4012}, publisher = {JOHN WILEY \& SONS INC}, type = {Article}, address = {111 RIVER ST, HOBOKEN, NJ 07030 USA}, abstract = {

Nanofibrous morphology has been observed in ternary blends of low density polyethylene (LDPE), linear low density polyethylene (LLDPE), and isotactic polypropylene (PP) when these were melt-extruded via slit die followed by hot stretching. The morphology was dependent on the concentration of the component polymers in ternary blend LDPE/LLDPE/PP. The films were characterized by wide angle X-ray diffraction (XRD), scanning electron microscopy (SEM), and testing of mechanical properties. The XRD patterns reveal that the P phase of PP is obtained in the as-stretched nanofibrillar composites, whose concentration decreases with the increase of LLDPE concentration. The presence of PP nanofibrils shows significant nucleation ability for crystallization of LDPE/LLDPE blend. The SEM observations of etched samples show an isotropic blend of LDPE and LLDPE reinforced with more or less randomly distributed and well-defined nanofibrils of PP, which were generated in situ. The tensile modulus and strength of LDPE/LLDPE/PP blends were significantly enhanced in the machine direction than in the transverse direction with increasing LLDPE concentration. The ultimate elongation increased with increasing LLDPE concentration, and there was a critical LLDPE concentration above which it increased considerably. There was a dramatic increase in the falling dart impact strength for films obtained by blow extrusion of these blends. These impressive mechanical properties of extruded samples can be explained on the basis of the formation of PP nanofibrils with high aspect ratio (at least 10), which imparted reinforcement to the LDPE/LLDPE blend. (C) 2007 Wiley Periodicals, Inc.

}, keywords = {linear low density polyethylene, low density polyethylene, mechanical properties, melt-extruded films, nanofibrous morphology, polypropylene, ternary blends}, issn = {0021-8995}, doi = {10.1002/app.27630}, author = {Sonawane, Pradip S. and Radhakrishnan, S. and Bhangale, J. A. and Gadhavi, A. L. and Khare, Anagha} } @article { ISI:000260290900014, title = {Diastereoselective addition of planar N-heterocycles to vinyl sulfone-modified carbohydrates: a new route to isonucleosides}, journal = {Tetrahedron}, volume = {64}, number = {45}, year = {2008}, month = {NOV}, pages = {10406-10416}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, type = {Article}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

Michael-type addition reactions of planar N-heterocycles at the C-2 positions of vinyl sulfone-modified carbohydrates provide an efficient and general route for the carbon-N-heterocycle bond formation. Therefore, the addition pattern of planar heterocycles, such as imidazole, triazole, thymine, and adenine to 3-C-phenyisulfonyl-hex-2-enopyranosides (1 alpha/1 beta) and 3-C-p-toluenesulfonyl-pent-2-enofuranosides (2 alpha/2 beta) was studied for developing a general methodology for the synthesis of new classes of isonucleosides possessing a carbon-N-heterocycle linkage at C-2 positions of furanosyl and pyranosyl sugars. To a great extent, the anomeric configurations of the starting vinyl sulfones play crucial roles in deciding the diastereoselectivity of addition of heterocycles. However, the trityl protected 3-C-p-toluenesulfonyl-hex-2-enopyranosides (33 alpha/33 beta) were judged to be More practical starting materials for desulfortylation and deprotection for the synthesis of a new class of thymine and adenine deoxyisonucleosides. (C) 2008 Elsevier Ltd. All rights reserved.

}, issn = {0040-4020}, doi = {10.1016/j.tet.2008.08.050}, author = {Sanki, Aditya K. and Bhattacharya, Rahul and Atta, Ananta Kumar and Suresh, Cheravakkattu G. and Pathak, Tanmaya} } @article { ISI:000263686300008, title = {Dielectric relaxations in PVDF/BaTiO3 nanocomposites}, journal = {Express Polymer Letters}, volume = {2}, number = {4}, year = {2008}, month = {APR}, pages = {294-301}, publisher = {BUDAPEST UNIV TECHNOL \& ECON}, type = {Article}, address = {DEPT POLYMER ENG, MUEGYETEM RKP 3, BUDAPEST, H-1111, HUNGARY}, abstract = {

The present work aims at the study of molecular relaxations in PVDF/BaTiO3 nanocomposites using broadband dielectric spectroscopy. The nanocomposites of PVDF with BaTiO3 ( 10-30\% by wt\%) are prepared using simple melt mixing method. In dielectric permittivity study, two relaxation processes are identified corresponding to the crystalline, glass transition in the PVDF/BaTiO3 nanocomposites. The peaks shift to higher frequencies as the temperature is increased. Electric modulus formalism is used to analyze the dielectric relaxations to overcome the conductivity effects at low frequencies. In M {\textquoteleft}{\textquoteright} spectra two peaks are observed only at high temperature and low frequency whereas a single relaxation peak appears at low temperatures. The single relaxation peak appearing at low temperatures is the alpha(c) relaxation attributed to crystalline chain relaxation in PVDF and the second relaxation peak which appears only at high temperatures and at a frequency lower than alpha(c) relaxation is identified as MWS relaxation. The temperature dependence of alpha(c) relaxation and MWS relaxation follows Arrhenius type behavior.

}, keywords = {dielectric spectroscopy, Interfacial polarization, MWS relaxation, Nanocomposites}, issn = {1788-618X}, doi = {10.3144/expresspolymlett.2008.35}, author = {Chanmal, Chetan and Jog, Jyoti Prakash} } @article { ISI:000254736700028, title = {Differential accumulation of manganese in three mature tree species (Holoptelia, Cassia, Neem) growing on a mine dump}, journal = {Current Science}, volume = {94}, number = {5}, year = {2008}, month = {MAR}, pages = {639-643}, publisher = {INDIAN ACAD SCIENCES}, type = {Article}, address = {C V RAMAN AVENUE, SADASHIVANAGAR, P B \#8005, BANGALORE 560 080, INDIA}, abstract = {

Three trees, including Cassia siamea (Cassia), Azadirachta indica (Neem), Holoptelia integrifolia (Holoptelia) belonging to three different families were identified from a manganese mine tailing dump. Manganese content in dump soil and in the stem, green leaves and dry, fallen leaves of the plants was determined. Values were compared with similar samples collected from normal vegetation. Under control condition, manganese content was highest in Cassia. Distribution of metal in samples collected from the dump site revealed that Holoptelia has a special ability to accumulate high amounts of manganese under stress condition followed by Cassia and Neem. There is no literature on metal accumulation in Holoptelia. Mechanism of manganese sequestration in Holoptelia is different from the other two trees growing in the same soil.

}, keywords = {Azadirachta indica, Cassia siamea, Holoptelia integrifolia, hyperaccumulator, manganese, mine dump}, issn = {0011-3891}, author = {Raju, D. and Kumar, Sunil and Mehta, Urmil J. and Hazra, Sulekha} } @article { ISI:000261558700024, title = {Digestive duet: midgut digestive proteinases of manduca sexta ingesting nicotiana attenuata with manipulated trypsin proteinase inhibitor expression}, journal = {Plos One}, volume = {3}, number = {4}, year = {2008}, month = {APR}, pages = {e2008}, publisher = {PUBLIC LIBRARY SCIENCE}, type = {Article}, address = {185 BERRY ST, STE 1300, SAN FRANCISCO, CA 94107 USA}, abstract = {

Background: The defensive effect of endogenous trypsin proteinase inhibitors (NaTPIs) on the herbivore Manduca sexta was demonstrated by genetically altering NaTPI production in M. sexta{\textquoteright}s host plant, Nicotiana attenuata. To understand how this defense works, we studied the effects of NaTPI on M. sexta gut proteinase activity levels in different larval instars of caterpillars feeding freely on untransformed and transformed plants. Methodology/Principal Findings: Second and third instars larvae that fed on NaTPI-producing (WT) genotypes were lighter and had less gut proteinase activity compared to those that fed on genotypes with either little or no NaTPI activity. Unexpectedly, NaTPI activity in vitro assays not only inhibited the trypsin sensitive fraction of gut proteinase activity but also halved the NaTPI-insensitive fraction in third-instar larvae. Unable to degrade NaTPI, larvae apparently lacked the means to adapt to NaTPI in their diet. However, caterpillars recovered at least part of their gut proteinase activity when they were transferred from NaTPI-producing host plants to NaTPI-free host plants. In addition extracts of basal leaves inhibited more gut proteinase activity than did extracts of middle stem leaves with the same protein content. Conclusions/Significance: Although larvae can minimize the effects of high NaTPI levels by feeding on leaves with high protein and low NaTPI activity, the host plant{\textquoteright}s endogenous NaTPIs remain an effective defense against M. sexta, inhibiting gut proteinase and affecting larval performance.

}, issn = {1932-6203}, doi = {10.1371/journal.pone.0002008}, author = {Zavala, Jorge A. and Giri, Ashok P. and Jongsma, Maarten A. and Baldwin, Ian T.} } @article { ISI:000253334800010, title = {Dimethyl sulfoxide pivaloyl chloride: a new reagent for oxidation of alcohols to carbonyls}, journal = {Synthetic Communications}, volume = {38}, number = {5}, year = {2008}, month = {FEB}, pages = {746-753}, publisher = {TAYLOR \& FRANCIS INC}, type = {Article}, address = {325 CHESTNUT ST, SUITE 800, PHILADELPHIA, PA 19106 USA}, abstract = {

An efficient procedure for conversion of alcohols to the corresponding carbonyl compounds, an alternative to the classical Swern oxidation, is described. Pivaloyl chloride is employed as a mild and inexpensive electrophile. A possible reaction mechanism is proposed.

}, keywords = {Alcohols, carbonyls, DMSO, pivaloyl chloride, Swern oxidation}, issn = {0039-7911}, doi = {10.1080/00397910701820343}, author = {Dubey, Abhishek and Kandula, Subba Rao V. and Kumar, Pradeep} } @article { ISI:000259412500020, title = {Direct H(2)-to-H(2)O(2) oxidation in aqueous acidic medium containing Br promoter over Pd/Al(2)O(3) and Pd/C catalysts thermally pretreated under different conditions}, journal = {Catalysis Letters}, volume = {125}, number = {3-4}, year = {2008}, month = {OCT}, pages = {296-301}, publisher = {SPRINGER}, type = {Article}, address = {233 SPRING ST, NEW YORK, NY 10013 USA}, abstract = {

Influence of thermal pretreatments (under N(2), air or H(2) gas atmosphere at 500 degrees C or 700 degrees C) has been investigated for the Pd/Al(2)O(3) and Pd/Carbon catalysts in terms of its effect on their Pd particle size and performance in the H(2)-to-H(2)O(2) oxidation and H(2)O(2) destruction (by decomposition and/or hydrogenation) reactions in aqueous acidic medium containing Br promoter. The influence on the net H(2)O(2) formation is found to depend strongly upon the catalyst support due to support-Pd cluster interactions. For both the catalysts, the thermal treatments (except in air) caused a large increase in their Pd particle size. The increase in Pd particle size caused an increase in the H(2)O(2) formation activity of Pd/Al(2)O(3) but a decrease in the H(2)O(2) formation activity of Pd/C.

}, keywords = {Hydrogen peroxide, oxidation of H(2) to H(2)O(2), Pd/Al(2)O(3), Pd/C}, issn = {1011-372X}, doi = {10.1007/s10562-008-9482-9}, author = {Choudhary, Vasant R. and Jana, Prabhas and Bhargava, Suresh Kumar} } @article { ISI:000254979800018, title = {Direct oxidation of H-2 to H2O2 over different supported PdO catalysts in aqueous acidic medium: Influence of the reduction, calcination temperature and support of the catalyst on its net H2O2 formation activity}, journal = {Catalysis Communications}, volume = {9}, number = {7}, year = {2008}, month = {APR}, pages = {1624-1629}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Effects of the catalyst reduction (by hydrazine), calcination temperature (400-800 degrees C) and support (viz. Al2O3, SiO2, CeO2, ZrO2, HP or HM) on the performance of supported PdO (2.5 wt\%) catalyst in the H-2-to-H2O2 oxidation (with H-2:O-2 = 1: 1) in an aqueous acidic (0.1 M H3PO4) medium under ambient conditions have been investigated. All the supported PdO catalysts showed lower H2 conversion activity, but higher H2O2 selectivity, as compared to their reduced counter parts. The catalyst performance for the net H2O2 formation is strongly influenced by both the support and calcination temperature of the supported PdO catalysts. The catalysts calcined at 400 degrees C showed better performance. Among the catalysts, PdO/Al2O3 catalyst (calcined at 400 degrees C) showed the best performance (17.0\% H2O2 yield) in the H-2-to-H2O2 oxidation. The influence of the calcination temperature of PdO/Al2O3 catalyst on its H2O2 decomposition and hydrogenation activities has also been investigated. Both the H2O2 decomposition and hydrogenation activities increased with increasing the calcination temperature. (C) 2008 Elsevier B.V. All rights reserved.

}, keywords = {Hydrogen peroxide, oxidation of H-2 to H2O2, supported PdO catalysts}, issn = {1566-7367}, doi = {10.1016/j.catcom.2008.01.012}, author = {Choudhary, Vasant R. and Jana, Prabhas} } @article { ISI:000254794300007, title = {Direct oxidation of H-2 to H2O2 over Pd/CeO2 catalyst under ambient conditions: influence of halide ions}, journal = {Chemical Engineering Journal}, volume = {136}, number = {2-3}, year = {2008}, month = {MAR}, pages = {126-132}, publisher = {ELSEVIER SCIENCE SA}, type = {Article}, address = {PO BOX 564, 1001 LAUSANNE, SWITZERLAND}, abstract = {

Direct oxidation of H-2 by O-2 to H2O2 and decomposition/hydrogenation of H2O2 have been investigated over Pd/CeO2 catalyst in presence of different halide ions. All reactions were carried out in an aqueous acidic (0.03 M H3PO4) medium at room temperature (25 degrees C) and atmospheric pressure. When different halide ions were added directly to the reaction medium or incorporated in the catalyst, the activity/selectivity of Pd/CeO2 catalyst in the H-2 to H2O2 oxidation changed significantly, depending upon the nature of the halide ions. Different ammonium halides impregnated reduced Pd/CeO2 catalyst calcined under inert (flowing nitrogen) and oxidizing (static/flowing air) gaseous atmospheres revealed that bulk oxidation state of Pd and the nature of the halide ions incorporated into the catalyst cooperatively control the activity/selectivity of catalyst in H-2 to H2O2 oxidation. Both H2O2 decomposition and hydrogenation were found to affect strongly depending upon the nature of the halide ions present in the reaction medium or in the catalyst. Among the different halides, bromide was found the most effective promoter for enhancing the H2O2 yield/selectivity in H-2 to H2O2 oxidation, irrespective of the Pd oxidation state in the catalyst. (c) 2007 Elsevier B.V. All rights reserved.

}, keywords = {Br- ions, H-2 to H2O2 oxidation, H2O2 decomposition, H2O2 hydrogenation, Pd/CeO2 catalyst}, issn = {1385-8947}, doi = {10.1016/j.cej.2007.03.016}, author = {Samanta, Chanchal and Choudhary, Vasant R.} } @article { ISI:000259104700018, title = {Direct oxidation of H-2 to H2O2 over PdO/Al2O3 catalysts in aqueous acidic medium: influence on H2O2 formation of Pd loading, calcination temperature and reduction of catalyst and presence of halide anions}, journal = {Catalysis Communications}, volume = {9}, number = {14}, year = {2008}, month = {AUG}, pages = {2371-2375}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Effects of the Pd loading (0.2-10 wt\%), calcination temperature (400-900 degrees C) and reduction of PdO/Al2O3 on its performance in the H-2-to-H2O2 oxidation (with H-2/O-2 = 1:1) in an aqueous 0.1 M H3PO4 medium, in the absence and presence of different halide anions, under ambient conditions have been investigated. The effect of calcination temperature on the H2O2 formation varied depending upon the Pd loading. The influence of the different halide anions was found to depend strongly on the nature of halide anion (F-, Cl-, Br- or I-) and the oxidation state of Pd and its loading in the catalyst. (C) 2008 Elsevier B.V. All rights reserved.

}, keywords = {halide catalyst promoters, Hydrogen peroxide, oxidation of H-2 to H2O2, Pd/Al2O3, PdO/Al2O3}, issn = {1566-7367}, doi = {10.1016/j.catcom.2008.05.034}, author = {Choudhary, Vasant R. and Jana, Prabhas} } @article { ISI:000259484700016, title = {Direct shoot organogenesis and plant regeneration from hypocotyl explants in selected genotypes of Leucaena leucocephala - a leguminous pulpwood tree}, journal = {Indian Journal of Biotechnology}, volume = {7}, number = {3}, year = {2008}, month = {JUL}, pages = {388-393}, publisher = {NATL INST SCIENCE COMMUNICATION-NISCAIR}, type = {Article}, address = {DR K S KRISHNAN MARG, PUSA CAMPUS, NEW DELHI 110 012, INDIA}, abstract = {

An efficient in vitro plant regeneration system in subabul (Leucaena leucocephala), a leguminous pulp wood tree species, was established. The induction of shoots was achieved from selected elite clones of subabul K-8, K-636 and also wild type on MS medium supplemented with 2\% sucrose and different concentrations (0.88 to 24.6 mu M) of plant growth regulators (BA, Kn, 2iP \& TDZ). The best medium for shoot regeneration was MS with 22.2 mu M BA (5 shoots per explant), followed by 22.7 mu M TDZ (4.6 shoots per explant). Addition of putriscine (9.3 mu M) to MS medium containing 22.2 mu M BA enhanced the number of multiple shoots to 7-8 but not the frequency of response. Shoot initials (measuring 1 cm) when separated and transferred on to MS medium containing 1.4 mu M GA(3) elongated to 2-5 cm in 15.20 d with 80\% frequency. The per cent frequency of shoot differentiation was almost identical in the genotypes K-8 and K-636 but it differed significantly from the wild type. Leaf yellowing and abscission in all the genotypes was curtailed by supplementing the medium with 685 mu M glutamine or 540 mu M adenine. The excised shoots were transferred to root regeneration media containing 2.46 and 4.98 mu M IBA or 2.6 and 5.3 mu M NAA. Root regeneration was noticed with 100\% frequency in all the three genotypes in presence of IBA or NAA. Plantlets were transferred successfully to the pots with 70\% survival rate with no visible morphological variations. The protocol can be utilized for mass propagation and genetic transformation studies of this important pulpwood species.

}, keywords = {hypocotyl explants, Leucaena lucocephala, pulpwood leguminous tree, shoot organogenesis}, issn = {0972-5849}, author = {Sirisha, V. L. and Prashant, S. and Ranadheer, D. and Ramprasad, P. and Shaik, N. M. and Arha, Manish and Gupta, S. K. and Srivastava, Sarneer and Yadav, A. K. and Kulkarni, P. S. and Othalathara U. Abhilash and Khan, Bashir Mohammad and Rawal, Shuban K. and Kishor, P. B. Kavi} } @article { ISI:000260944500001, title = {Direct synthesis of hydrogen peroxide from hydrogen and oxygen: an overview of recent developments in the process}, journal = {Applied Catalysis A-General}, volume = {350}, number = {2}, year = {2008}, month = {NOV}, pages = {133-149}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Hydrogen peroxide (H(2)O(2)) is an important commodity chemical and its demand is growing significantly in the chemical synthesis due to its {\textquoteleft}{\textquoteleft}green{\textquoteright}{\textquoteright} character. Currently, H(2)O(2) is produced almost exclusively by the anthraquinone auto-oxidation (AO) process. The AO process involves indirect oxidation of hydrogen and thus avoids potentially explosive H(2)/O(2) mixture. However, this large-scale process presents significant safety issues associated with the transport of bulk H(2)O(2). Moreover, the AO process can hardly be considered ail environmentally friendly method. In view of this, more economical and environmentally cleaner routes have been explored for the production of H(2)O(2). The liquid-phase catalytic direct synthesis of H(2)O(2) from H(2) and O(2) offers an attractive green technology for small-scale/onsite production of H(2)O(2). However, the direct synthesis process suffers from two major drawbacks: (i) potential hazards associated with H(2)/O(2) mixtures and (ii) poor selectivity for H(2)O(2) because the catalysts used for H(2)O(2) synthesis are also active for its decomposition and hydrogenation to water as well as for H(2) combustion. These serious issues and the recent developments in the direct H(2)O(2) synthesis are discussed in this review. The roles of protons (H(+)) and halide ions in promoting the H(2)O(2) selectivity are also examined in detail. (C) 2008 Elsevier B.V. All rights reserved

}, keywords = {Bimetallic catalysts, Direct H(2)O(2) synthesis, Microreactor technology, Pd catalysts}, issn = {0926-860X}, doi = {10.1016/j.apcata.2008.07.043}, author = {Samanta, Chanchal} } @article { ISI:000255448400001, title = {Distributed chemical computing using chemstar: an open source java remote method invocation architecture applied to large scale molecular data from pubchem}, journal = {Journal of Chemical Information and Modeling}, volume = {48}, number = {4}, year = {2008}, month = {APR}, pages = {691-703}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

present the application of a Java remote method invocation (RMI) based open source architecture to distributed chemical computing. This architecture was previously employed for distributed data harvesting of chemical information from the Internet via the Google application programming interface (API; ChemXtreme). Due to its open source character and its flexibility, the underlying server/client framework can be quickly adopted to virtually every computational task that can be parallelized. Here, we present the server/client communication framework as well as an application to distributed computing of chemical properties on a large scale (currently the size of PubChem; about 18 million compounds), using both the Marvin toolkit as well as the open source JOELib package. As an application, for this set of compounds, the agreement of log P and TPSA between the packages was compared. Outliers were found to be mostly non-druglike compounds and differences could usually be explained by differences in the underlying algorithms. ChemStar is the first open source distributed chemical computing environment built on Java RMI, which is also easily adaptable to user demands due to its {\textquoteleft}{\textquoteleft}plug-in architecture{\textquoteright}{\textquoteright}. The complete source codes as well as calculated properties along with links to PubChem resources are available on the Internet via a graphical user interface at http://moltable.nel.res.in/chemstar/.

}, issn = {1549-9596}, doi = {10.1021/ci700334f}, author = {Karthikeyan, Muthukumarasamy and Krishnan, S. and Pandey, Anil Kumar and Bender, Andreas and Tropsha, Alexander} } @article { ISI:000256441200268, title = {Di-tert-butyl N,N {\textquoteleft}-(octahydropentalene-2,5-diyl) dicarbamate}, journal = {Acta Crystallographica Section E-Structure Reports Online}, volume = {64}, number = {6}, year = {2008}, month = {JUN}, pages = {O1149-U2804}, publisher = {BLACKWELL PUBLISHING}, type = {Article}, address = {9600 GARSINGTON RD, OXFORD OX4 2DQ, OXON, ENGLAND}, abstract = {

In the molecule of the title compound, C18H32N2O4, the central bicyclo[3.3.0] octane (octahydropentalene) has a rigid ring junction. Both rings of the bicyclo[3.3.0] octane unit adopt an envelope conformation, and the flexible tert-butylcarbamoyl side chains each have an extended conformation. Such a constrained bicyclo[3.3.0] octane aliphatic template is of interest with respect to the design of novel self-assembling motifs. Molecules related by c-glide symmetry are linked via intermolecular N-H center dot center dot center dot O hydrogen bonds, forming a two-dimensional layer structure. Neighboring layers are weakly associated along the a axis due to the close approach of the tert-butylcarbamoyl groups (2.55 angstrom).

}, issn = {1600-5368}, doi = {10.1107/S1600536808014876}, author = {Kendhale, Amol M. and Gonnade, Rajesh G. and Sanjayan, Gangadhar J.} } @article { ISI:000260255800065, title = {Divergent nanostructures from identical ingredients: unique amphiphilic micelle template for polyaniline nanofibers, tubes, rods, and spheres}, journal = {Macromolecules}, volume = {41}, number = {20}, year = {2008}, month = {OCT}, pages = {7706-7715}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Here, we report a unique soft templating approach based oil all in-built amphiphilic azobenze-nesulfonic acid for tuning various types of polyaniline nanomaterials Such as fibers, rods, spheres, and tubes. The dopant molecule is freely soluble in water, and DLS measurements Of the resultant Solution revealed that it forms spherical micelles of diameter similar to 4.29 nm. The addition of aniline induces self-organization in the dopant micelles which produce micrometer-sized cylindrical aggregates or layerlike assemblies depending upon the aniline/dopant composition in the feed. In the emulsion route. the oxidation of these cylindrical or layerlike micelle aggregates produce nanofibers and nanotubes, respectively. The dilution of thick emulsion microaggregates led to the formation Of uniformly distributed small 175 nm aggregated micelles. which template for the nanorods (dilution route). Alternatively, the dopant micelles form spherical shape aggregates with oxidizing agent ammonium persulfate (APS) in water. Aniline molecules diffuse through the organic/aqueous interface and get absorbed at these spherical aggregates, and subsequent chemical oxidation produces exclusively polyaniline nanospheres (interfacial route). The mechanism of the polyaniline nanomaterials formation was investigated by dynamic light scattering (DLS) and high-resolution transmission electron microscopy (TEM). DLS studies of the polymerization mixtures in water evident for the formation of micrometer range aggregates. TEM analysis confirmed the shape of the template as cylindrical, cylindrical + spherical, and spherical geometry for the complexes of dopant with aniline and APS in the emulsion, dilution, and interfacial routes, respectively. The amphiphilic nature of the dopant solubilizes the nanomaterials in water and organic solvents, and the optical properties of nanomaterials were studied in various solvents by UV-vis spectroscopy. The wide-angle X-ray diffraction Studies confirmed the appearance of a new peak at lower angle (d = 13.6 angstrom) corresponding to the highly crystalline and ordered polyaniline nanomaterials. The solid-state properties of the nanomaterials were found to he highly dependent on the size and shape of polymerization templates employed for the synthesis.

}, issn = {0024-9297}, doi = {10.1021/ma801090f}, author = {Anilkumar, P. and Jayakannan, M.} } @article { ISI:000256081700004, title = {Double metal cyanides as efficient solid acid catalysts for synthesis of beta-amino alcohols under solvent-free conditions}, journal = {Catalysis Letters}, volume = {123}, number = {1-2}, year = {2008}, month = {JUN}, pages = {24-31}, publisher = {SPRINGER}, type = {Article}, address = {233 SPRING ST, NEW YORK, NY 10013 USA}, abstract = {

A novel application of Fe-Zn double metal cyanide complexes as solid, acid catalysts for regioselective synthesis of beta-amino alcohols under solvent-free conditions via ring-opening of epoxides with amines is reported for the first time. The conversion of epoxides to beta-amino alcohols is nearly 100\%. In the reaction with styrene oxide, regioselective beta-amino alcohol formation is higher with aromatic than with aliphatic amines. Strong Lewis acidic Zn(2+) ions in the catalyst are probably the active sites in this reaction.

}, keywords = {beta-Amino alcohols, double metal cyanide (DMC), regioselective ring-opening of epoxides, Single crystal x-ray structure, solid Lewis-acid catalyst}, issn = {1011-372X}, doi = {10.1007/s10562-008-9410-z}, author = {Saikia, Lakshi and Satyarthi, J. K. and Gonnade, Rajesh G. and Srinivas, Darbha and Ratnasamy, P.} } @article { ISI:000263917200017, title = {Dr. Y. S. Kulkarni (1910-2008) Obituary}, journal = {Indian Journal of Microbiology}, volume = {48}, number = {3}, year = {2008}, month = {SEP}, pages = {408}, publisher = {SPRINGER}, type = {Article}, address = {233 SPRING ST, NEW YORK, NY 10013 USA}, issn = {0046-8991}, doi = {10.1007/s12088-008-0050-1}, author = {Deshpande, Mukund V.} } @article { ISI:000259273200027, title = {Durability of crosslinked polydimethylsyloxanes: the case of composite insulators}, journal = {Science and Technology of Advanced Materials}, volume = {9}, number = {2}, year = {2008}, note = {International Conference on Magneto-Science, Hiroshima, JAPAN, NOV, 2007}, month = {JUN}, pages = {024406}, publisher = {NATL INST MATERIALS SCIENCE}, type = {Article}, address = {NATL INST MATERIALS SCIENCE, 1-2-1 SENGEN, TSUKUBA-CITY, IBARAKI, 305-0047, JAPAN}, abstract = {

Most applications of silicones are linked to their hydrophobic properties and (or) their high resistance to ageing (e. g. thermal ageing and photoageing). However, when placed in extreme environments, these materials can fail as in the case of epoxy/fiber glass composite powerlines insulators, where crosslinked polymethylsyloxanes (PDMSs) are used as the protective envelope (housing) of the insulator. We report on the behavior of both pure/noncrosslinked PDMSs and typical formulations used in industrial insulators, i.e. containing peroxide crosslinked PDMS, alumina trioxide hydrated (ATH) and silica. Special attention is paid on both (i) the sources of potential degradation and (ii) the best analytical methods that can be applied to the study of very complex formulations. (i) Aside from conventional types of ageing such as photo-ageing and thermal, hydrolytic, and service life ageings, treatments with acidic vapors, plasma and ozone possibly generating species from the reaction of a high electric field with air were also performed, which allowed to accelerate electrical and out-door ageings and to obtain differently aged materials. (ii) Aside from conventional analytical methods of polymer degradation such as FTIR/ATR spectroscopy and SEC, TG, hardness measurements, more specific methods like photo/DSC, TG/IR, thermoporosimetry, resistivity and density measurements were also performed to characterize the chemical and physical evolutions of polymer materials. In particular, it was found that treatment with nitric acid vapor has detrimental effects on the properties of both fire retardants (e. g. ATH) and PDMSs, affecting the hardness and resistivity of the formulated material.

}, keywords = {composite insulators, durability, PDMS, post-crosslinking, silicone}, issn = {1468-6996}, doi = {10.1088/0031-8949/9/2/024406}, author = {Delor-Jestin, Florence and Tomer, Namrata S. and Singh, Raj Pal and Lacoste, Jacques} } @article { ISI:000272015800038, title = {Defluoridation of drinking water using chemically modified bentonite clay}, journal = {Desalination}, volume = {249}, number = {2}, year = {2009}, month = {DEC}, pages = {687-693}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Adsorption potential of metal oxide (lanthanum, magnesium and manganese) incorporated bentonite clay was investigated for defluoridation of drinking water using batch equilibrium experiments to gain insight of adsorption behavior, kinetics and mechanisms of adsorption of fluoride ion. The effect of various physicochemical parameters such as pH, adsorbent dose, initial fluoride concentration and the presence of interfering co-ions on adsorption of fluoride has been investigated. The 10\%La-bentonite shows higher fluoride uptake capacity for defluoridation of drinking water as compared to Mg-bentonite, Mn-bentonite and bare bentonite clay. The uptake of fluoride in acidic pH was higher as compared to alkaline pH. The equilibrium adsorption data fitted reasonably well in both Langmuir and Freundlich isotherm models. It was also observed that in the presence of certain co-existing ions can have positive effect on removal of fluoride, while carbonate and bicarbonate anions show deleterious effect. The rate of adsorption was reasonably rapid and maximum fluoride uptake was attained within 30 min. The modified adsorbent material shows better fluoride removal properties for actual field water, which could be due to the positive effect of other co-ions present in the field water. (C) 2009 Elsevier B.V. All rights reserved.

}, keywords = {10\%La-bentonite, Defluoridation, Kinetic modeling, Langmuir and Freundlich adsorption isotherms, Water treatment}, issn = {0011-9164}, doi = {10.1016/j.desal.2009.01.031}, author = {Kamble, Sanjay P. and Dixit, Priyadarshini and Rayalu, Sadhana S. and Labhsetwar, Nitin K.} } @article { ISI:000267267000126, title = {Defluoridation of water using as-synthesized Zn/Al/Cl anionic clay adsorbent: equilibrium and regeneration studies}, journal = {Journal of Hazardous Materials}, volume = {167}, number = {1-3}, year = {2009}, month = {AUG}, pages = {873-878}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Zn/Al/Cl anionic clay has been synthesized by co-precipitation method and applied for adsorption of fluoride in aqueous medium. Equilibrium adsorption data were fitted to Langmuir, Freundlich, Temkin, and Generalized isotherm equations. Thermodynamic parameters like Delta G and Delta H values show the feasibility and exothermic nature of the adsorption process. Influence of solution pH and presence of other anions on fluoride adsorption by the clay has also been studied. Presence of carbonate in water was found to have an adverse effect on fluoride adsorption by the clay. pH(pzc) of the clay has been found to be 8.97. A two-step 1st order kinetic model was used to explain the fluoride adsorption kinetics of the as-synthesized clay. It was possible to regenerate the adsorbent with an aqueous solution of 0.01 M NaOH and the effect of regeneration on fluoride adsorption was reported up to five regeneration cycles. (C) 2009 Elsevier B.V. All rights reserved.

}, keywords = {Adsorption, Anionic clay, Fluoride, Isotherm, kinetics, Regeneration}, issn = {0304-3894}, doi = {10.1016/j.jhazmat.2009.01.069}, author = {Mandal, Sujata and Mayadevi, S.} } @article { ISI:000263373600066, title = {Dendritic effect of ligand-coated nanoparticles: enhanced apoptotic activity of silica-berberine nanoconjugates}, journal = {Langmuir}, volume = {25}, number = {4}, year = {2009}, month = {FEB}, pages = {2339-2347}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

We describe the synthesis and biological characterization of a novel prototype, namely, silica nanoconjugates bearing a covalently linked berberine, a plant alkaloid known to have antiproliferative activity. The effect of synthesized nanoconjugates on cell proliferation, the cell cycle profile, and apoptosis in the human cervical carcinoma cell line (HeLa), human hepatocellular liver carcinoma cell line (HepG2), and human embryonic kidney (HEK) 293T cell line has been studied and compared with the results obtained for free berberine. Our results show that all the nanoconjugates display higher antiproliferative activity than free berberine. The ability of these nanoconjugates to inhibit cellular proliferation is mediated by the cell cycle arrest at the G1 phase. Moreover, silica nanoconugates caused selective apoptotic arrest with a higher efficiency than free berberine followed by apoptotic cell death as shown by quantitative fluorescence-activated cell sorting analyses. Efficiency of the nanoconjugates increases upon an increase in the linker chain length, demonstrating the distinct role of the spacer chain that conjugates nanoparticles and ligands. The actual reason to show enhanced efficiency by the nanoconjugates has not been elucidated in the present study; however, we hypothesize that an increase in local concentration due to the confinement of a ligand on the nanosurface ({\textquoteright}{\textquoteright}dendritic{\textquoteright}{\textquoteright} effect) might have led to the observed effect.

}, issn = {0743-7463}, doi = {10.1021/la802761b}, author = {Halimani, Mahantappa and Chandran, S. Prathap and Kashyap, Sudhir and Jadhav, V. M. and Bhagavatula L. V. Prasad and Hotha, Srinivas and Maiti, Souvik} } @article { ISI:000265529700034, title = {Density functional investigation of relativistic effects on the structure and reactivity of tetrahedral gold clusters}, journal = {Journal of Physical Chemistry C}, volume = {113}, number = {17}, year = {2009}, month = {APR}, pages = {7101-7106}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

The influence of relativistic effects on the structure, vibrational modes, and reactivity of recently discovered tertrahedral gold clusters (Au(19) and Au(20)) are investigated using density functional methods. The intramolecular reactivity of the clusters was analyzed using density functional-based reactivity descriptors. The work shows that whereas the structural properties and vibrational modes are considerably affected by the relativistic effects, the reactivity trends based on Fukui function calculation on various atoms within this cluster remain unaffected by the absence or presence of relativistic effects. The reactivity descriptors reveal that the vertex atoms are the most reactive ones in Au(20) toward a nucleophilic attack. On the other hand, atoms connecting the missing vertex edge with the pyramid base along with the vertex atom are the most reactive for a nucleophilic attack in Au(19). The atoms lying at the center of each face are favorable for an electrophilic attack in both cases. Interestingly, the atoms with a missing cap in Aulg are highly favorable for electrophilic attack, and Au(20) has more sites for a favorable nucleophilic attack.

}, issn = {1932-7447}, doi = {10.1021/jp9001884}, author = {De, Himadri Sekhar and Krishnamurty, Sailaja and Pal, Sourav} } @article { ISI:000266061500016, title = {Dependence of Si-29 NMR chemical shielding properties of precursor silicate species, Q(0) on its local structure at the pre-nucleation stages of zeolite synthesis - a DFT based computational correlation}, journal = {Microporous and Mesoporous Materials}, volume = {122}, number = {1-3}, year = {2009}, month = {JUN}, pages = {105-113}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

The exploration for new zeolite structures with tailored framework architectures for enhanced catalytic applications requires the knowledge about their nucleation and crystallization at molecular level. Nuclear magnetic resonance (NMR) is one of the most widely tried techniques to understand this. However, by NMR, it is difficult to accurately assign the molecular level precursor silicate structures at the pre-nucleation stages of zeolite synthesis. Hence, understanding the chemical shielding of such precursor molecules using quantum mechanical (QM) computations is extremely useful. Alkali is a fundamental component in the alkali based hydrothermal zeolite synthesis and its nature plays a major role. In the present report, we attempt to understand the differences in the local structure of the primary building block such as Si(OH)(4) (Q(0) silicate species) due to the associated alkali and their influence on NMR chemical shielding properties. Present work reports the calculation of Si-29 NMIR isotropic chemical shifts of T species with different cations such as Na, K and Ca using density functional theory (DFT). Results of natural bonding orbital (NBO) analysis, Perturbation theory energy analysis and electron density iso-surfaces were employed to obtain a deeper insight about their influence on the chemical shielding and on zeolite synthesis. (C) 2009 Elsevier Inc. All rights reserved.

}, keywords = {Ab initio method, Density Functional Theory (DFT), Electron density, NBO analysis, Perturbation theory, Q(0) silicate species, Si-29 NMR chemical shift, synthesis, zeolite}, issn = {1387-1811}, doi = {10.1016/j.micromeso.2009.02.022}, author = {Selvaraj, Kaliaperumal and Kurian, Reshmi} } @article { ISI:000269760900028, title = {Design and synthesis of bile acid-based amino sterols as antimicrobial agents}, journal = {Bioorganic \& Medicinal Chemistry Letters}, volume = {19}, number = {18}, year = {2009}, month = {SEP}, pages = {5411-5414}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

New bile acid-based amino sterols were synthesized in good yields from C-3 beta-oxiranes as key intermediates. These derivatives were evaluated for their in vitro antimicrobial properties against human pathogens. These compounds showed better antibacterial activity as compared to antifungal activity. Compounds 21 and 22 showed comparable antibacterial activity to gentamicin against Staphylococcus aureus with IC(50) values of 5.14 and 4.46 mu g/mL. This is the first report for the synthesis of C-3 beta-oxiranes on the steroids having A/B cis ring junction and these oxiranes have been used for the synthesis of amino sterols 17, 18, 21, and 22. (C) 2009 Elsevier Ltd. All rights reserved.

}, keywords = {Amino sterols, Antibacterial agent, bile acid, Oxirane}, issn = {0960-894X}, doi = {10.1016/j.bmcl.2009.07.117}, author = {Aher, Nilkanth G. and Pore, Vandana S. and Mishra, Nripendra N. and Shukla, Praveen K. and Gonnade, Rajesh G.} } @article { ISI:000266821100020, title = {Design of an "allsolid-state{\textquoteright}{\textquoteright} supercapacitor based on phosphoric acid doped polybenzimidazole (PBI) electrolyte}, journal = {Journal of Applied Electrochemistry}, volume = {39}, number = {7}, year = {2009}, month = {JUL}, pages = {1097-1103}, publisher = {SPRINGER}, address = {VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS}, abstract = {

The effectiveness of phosphoric acid doped polybenzimidazole as a polymer electrolyte membrane to fabricate an all solid-state super capacitor has been explored using hydrous RuO(2)/carbon composite electrodes (20 wt.\%) of surface area 250 m(2) g(-1) with many intrinsic advantages. The electrochemical evaluation of these super capacitors through cyclic voltammetry, charge/discharge and impedance measurements demonstrate the utility of this type of thin, compact and flexible supercapacitor capable of functioning at 150 degrees C to yield a maximum capacitance of about 290 F g(-1) along with a life of more than 1,000 cycles. A power density of 300 W kg(-1) and energy density of 10 Wh kg(-1) have been accomplished although the equivalent series resistance (ESR) of about 3.7 Omega needs to be reduced further for high rated applications.

}, keywords = {Electrochemical characterization, Electrochemical supercapacitor, Energy storage device, PBI electrolyte, RuO(2)/carbon composite}, issn = {0021-891X}, doi = {10.1007/s10800-008-9764-3}, author = {Rathod, Dhanraj and Vijay, Meenu and Islam, Md. Nazrul and Kannan, Ramaiyan and Kharul, Ulhas K. and Kurungot, Sreekumar and Pillai, Vijayamohanan} } @article { ISI:000271103500032, title = {Development of correlations for overall gas hold-up, volumetric mass transfer coefficient, and effective interfacial area in bubble column reactors using hybrid genetic algorithm-support vector regression technique: viscous newtonian and non-newtonian liq}, journal = {Industrial \& Engineering Chemistry Research}, volume = {48}, number = {21}, year = {2009}, month = {NOV}, pages = {9631-9654}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

The objective of this study was to develop hybrid genetic algorithm-support vector regression (GA-SVR)-based correlations for overall gas hold-up (epsilon(G)), volumetric mass-transfer coefficient (kt,a), and effective interfacial area (a) in bubble Column reactors for gas-liquid systems employing Viscous Newtonian and non-Newtonian systems as the liquid phase. The hybrid GA-SVR is a novel technique based on the feature 0 generation approach using genetic algorithm (GA). In the present study, GA has been used for nonlinear rescaling of attributes. These, exponentially scaled, are eventually subjected to SVR training The technique is an extension of conventional SVR technique, showing relatively enhanced results For this purpose an extensive literature search was done. From the published literature, 1629 data points for viscous Newtonian and 845 data points for VISCOUS non-Newtonian systems for cc;, 500 data points for viscous Newtonian and 556 data points for viscous non-Newtonian systems for k(L)a, and 208 data points for viscous non-Newtonian systems for a, respectively, were collected These data sets were collected spanning the years 1965-2007 Correlations were developed after taking into account all the parameters affecting epsilon(G), k(1)a, and a such as column and sparger geometry, gas-liquid properties, operating temperature, pressure, and Superficial gas and liquid velocities. The correlations thus developed gave prediction accuracies of 0.994 and 0.999 and average absolute relative errors (AARE) of 3.75 and 1.65\% for viscous Newtonian and non-Newtonian systems for epsilon(G), prediction accuracies of 0.983 and 0.998 and AARE of 8 62 and 1.91\% for viscous Newtonian and non-Newtonian systems for k(1)a, and prediction accuracy of 0.999 and AARE of 1\% for viscous non-Newtonian systems for a, respectively. These correlations also showed much improved results when compared with all the existing correlations proposed in literature. To facilitate their usage, all the hybrid GA-SVR-based correlations have been uploaded on the web link http-//wwwesnips.com/web/UICT-NCL.

}, issn = {0888-5885}, doi = {10.1021/ie801834w}, author = {Gupta, Prashant P. and Merchant, Shamel S. and Bhat, Akshay U. and Gandhi, Ankit B. and Bhagwat, Sunil S. and Joshi, Jyeshtharaj B. and Jayaraman, Valadi K. and Kulkarni, Bhaskar D.} } @article { ISI:000281760100214, title = {Development of mycoinsecticide for the control of insect pests: comparative evaluation of metarhizium isolates to identify strains for commercialization}, journal = {New Biotechnology}, volume = {25}, number = {1}, year = {2009}, month = {SEP}, pages = {S88-S89}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, issn = {1871-6784}, doi = {10.1016/j.nbt.2009.06.360}, author = {Deshpande, Mukund V. and Kulkarni, Shuklangi A. and Ghormade, Vandana and Kapoor, Manisha and Chavan, Santosh B. and Kulkarni, Grish and Shouche, Yogesh} } @article { ISI:000265781200006, title = {Development of unified correlations for volumetric mass-transfer coefficient and effective interfacial area in bubble column reactors for various gas-liquid systems using support vector regression}, journal = {Industrial \& Engineering Chemistry Research}, volume = {48}, number = {9}, year = {2009}, month = {MAY}, pages = {4216-4236}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

The objective of this study was to develop a unified correlation for the volumetric mass-transfer coefficient (k(L)a) and effective interfacial area (a) in bubble columns for various gas-liquid systems using support vector regression (SVR-) based modeling technique. From the data published in the open literature, 1600 data points from 27 open sources spanning the years 1965-2007 for k(L)a and 1330 data points from 28 open sources spanning the years 1968-2007 for a were collected. Generalized SVR-based models were developed for the relationship between k(L)a (and a) and each design and operating parameters such as column and sparger geometry, gas-liquid physical properties, operating temperature, pressure, superficial gas velocity, and so on. Further, these models for k(L)a and a are available online at http://www.esnips.com/web/UICT-NCL. The proposed generalized SVR-based correlations for k(L)a and a have prediction accuracies of 99.08\% and 98.6\% and average absolute relative errors (AAREs) of 7.12\% and 5.01\%, respectively. Also, the SVR-based correlation provided much improved predictions compared to those obtained using empirical correlations from the literature.

}, issn = {0888-5885}, doi = {10.1021/ie8003489}, author = {Gandhi, Ankit B. and Gupta, Prashant P. and Joshi, Jyeshtharaj B. and Jayaraman, Valadi K. and Kulkarni, Bhaskar D.} } @article { ISI:000271697800001, title = {Diagnostic study on the energetics aspects of hiatus in the advance of southwest monsoon}, journal = {Mausam}, volume = {60}, number = {4}, year = {2009}, month = {OCT}, pages = {427-436}, publisher = {INDIA METEOROLOGICAL DEPT}, address = {MAUSAM BHAWAN, LODI RD, NEW DELHI, 110 003, INDIA}, abstract = {

Advance of southwest monsoon, after its onset, often gets stalled for a week or more causing concern to the farmers and other community whose activities are weather dependent. The present study on the energetics aspect of hiatus in the advance of southwest monsoon over India aims at understanding the dynamical reasons for this. Nine cases of hiatus of duration more than 10 days during 1982-2006 have been selected. For each hiatus case, different energy terms, their generation and conversion among different terms have been computed during the hiatus period and also during the pre-hiatus pentad over a limited region between 65 degrees E to 90 degrees E, 5 degrees N to 30 degrees N. These computations are based on NCEP 2.5 degrees x 2.5 degrees re-analysed daily composite data during different hiatus period and during corresponding pre-hiatus pentad. From this study it is found that : (i) In most of the cases there is a reduction in the generation of zonal available potential energy [G(A(Z))] during hiatus period compared to pre-hiatus pentad. (ii) Drop in the conversion from zonal available potential energy to zonal kinetic energy [C(A(Z), K(Z))] during hiatus period has been observed in most of the cases. (iii) In most of the cases there is a reduction in zonal kinetic energy (K(Z)) and in eddy kinetic energy (K(E)) during hiatus period compared to pre-hiatus pentad.

}, keywords = {Energetics, Hiatus}, issn = {0252-9416}, author = {Dutta, Somenath and De, U. S. and Devi, Sunitha} } @article { ISI:000270450400265, title = {Diethyl [(5-chloro-2-hydroxyanilino)(4-chlorophenyl)methyl]phosphonate}, journal = {Acta Crystallographica Section E-Structure Reports Online}, volume = {65}, number = {10}, year = {2009}, month = {OCT}, pages = {O2506+}, publisher = {WILEY-BLACKWELL}, address = {COMMERCE PLACE, 350 MAIN ST, MALDEN 02148, MA USA}, abstract = {

In the title compound, C17H20Cl2NO4P, the P atom is bonded in a distorted tetrahedral environment. The dihedral angle between the two benzene rings is 80.5 (1)degrees. In the crystal structure, intermolecular O-H center dot center dot center dot O and N-H center dot center dot center dot O hydrogen bonds link pairs of molecules into centrosymmetric dimers. These dimers, are in turn, linked by weak intermolecular C-H center dot center dot center dot O hydrogen bonds into one-dimensional chains along [010]. Additional stabilization is provided by very weak C-H center dot center dot center dot Cl interactions.

}, issn = {1600-5368}, doi = {10.1107/S1600536809037039}, author = {Krishnaiah, M. and Babu, V. H. H. Surendra and Prasad, G. Syam and Reddy, C. Suresh and Puranik, Vedavati G.} } @article { ISI:000272903900005, title = {Differential elicitation of an aspartic protease inhibitor: regulation of endogenous protease and initial events in germination in seeds of vigna radiata}, journal = {Peptides}, volume = {30}, number = {12}, year = {2009}, month = {DEC}, pages = {2118-2126}, publisher = {ELSEVIER SCIENCE INC}, address = {360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA}, abstract = {

Plant aspartic proteases are of recent origin with their physiological significance in crucial processes emerging. Reports on the significance of aspartic protease inhibitors and their endogenous proteases in seeds of plants are scanty. This paper reports the purification of an aspartic protease inhibitor from the seeds of Vigna radiata, its control of the endogenous aspartic protease and their subsequent role in the early germination events. The role of the aspartic protease inhibitor and the enzyme in initial stages of germination of V. radiata has been tracked by differential timed expression and germination assays. The expression pattern revealed maximum expression of the inhibitor in the dormant seeds while the enzyme was predominant in the germinating seeds. Their expression patterns and interactions indicate their significance in initiation of germination. The expression of other classes of proteases was monitored during germination and a model predicting the events occurring during proteolysis of the storage protein in germination is hypothesized. The inhibitor was a linear, hydrophobic, pH stable and thermostable peptide with molecular weight of 1660 Da. The purified inhibitor showed a pI of 4.36 with the sequence as AEIYN KDGNK LDLYG. The inhibitor was found to be stable in a broad range of pH from 2 to 10 with an optimum of 3.0. The half-life of VrAPI at 100 degrees C was 30 min whereas the maximum activity was observed at 37 degrees C. The initial kinetic analysis of the inhibitor against the enclogenous protease showed an IC50 value of 11 nM while the value of the inhibition rate constant K-i was 34 x 10(-9) M. (C) 2009 Elsevier Inc. All rights reserved.

}, keywords = {Aspartic protease, Plant proteases, Protease inhibitors, Vigna radiata}, issn = {0196-9781}, doi = {10.1016/j.peptides.2009.08.024}, author = {Kulkarni, Aarohi and Rao, Mala} } @article { ISI:000268436500020, title = {Dipolar S=O center dot center dot center dot C=O and C-H center dot center dot center dot O interactions in the molecular organization of 4,6-di-O-acetyl-2-O-tosyl-myo-inositol 1,3,5-orthoesters}, journal = {Acta Crystallographica Section C-Crystal Structure Communications}, volume = {65}, number = {7}, year = {2009}, month = {JUL}, pages = {O335-O338}, publisher = {WILEY-BLACKWELL}, address = {COMMERCE PLACE, 350 MAIN ST, MALDEN 02148, MA USA}, abstract = {

In the absence of conventional hydrogen bonding, the molecules of 4,6-di-O-acetyl-2-O-tosyl-myo-inositol 1,3,5-orthoformate, C(18)H(20)O(10)S, (I), and 4,6-di-O-acetyl-2-O-tosyl-myo-inositol 1,3,5-orthobenzoate, C(24)H(24)O(10)S, (II), are associated via C-H center dot center dot center dot O interactions. Molecules of (II) are additionally linked via dipolar S=O center dot center dot center dot C=O contacts. It is interesting to note that the sulfonyl O atom involved in the dipolar S=O center dot center dot center dot C=O contacts does not take part in any other interaction, indicating the competitive nature of this contact relative to the weak hydrogen-bonding interactions.

}, issn = {0108-2701}, doi = {10.1107/S0108270109017211}, author = {Manoj, Kochunnoonny and Gonnade, Rajesh G. and Bhadbhade, Mohan M. and Shashidhar, M. S.} } @article { ISI:000262657300005, title = {Direct H-2-to-H2O2 oxidation over highly active/selective Br-F-Pd/Al2O3 catalyst in aqueous acidic medium: Influence of process conditions on the H2O2 formation}, journal = {Applied Catalysis A-General}, volume = {352}, number = {1-2}, year = {2009}, month = {JAN}, pages = {35-42}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

The influence of the O-2/H-2 mote ratio in the gaseous feed and also those of other reaction conditions [viz. concentration of H3PO4 (0-5 mol/dm(3)). temperature (5-50 degrees C, gas (H-2 and O-2) space velocity (5.8-23.4 h(-1)) and reaction time (0.1-8 h)] on the H2O2 formation in the H-2-to-H2O2 oxidation over the Br(1 wt\%)-F(1 wt\%)-Pd(5 wt\%)/Al2O3 catalyst in an aqueous acidic (H3PO4) medium have been thoroughly investigated. The effects of the O-2/H-2 ratio, reaction temperature and acid concentration on the destruction of H2O2 by its decomposition and/or hydrogenation reactions over the catalyst in the acidic reaction medium have also been studied. The net H2O2 formation (H2O2 yield) over the catalyst passed through a maximum with increasing the acid concentration, the temperature or the O-2/H-2 feed ratio. However, it decreased markedly with increasing the gas space velocity or the reaction period. The H2O2 decomposition and hydrogenation activities of the catalyst increased appreciably with increasing the reaction temperature and decreased with increasing the acid concentration. The H2O2 destruction during the H-2-to-H2O2 oxidation increased with increasing the concentration of H-2 (relative to that of O-2) due to the increased H2O2 hydrogenation rate over the catalyst. The net H2O2 formation in the H-2-to-H2O2 oxidation decreased sharply with increasing the initial amount of H2O2 present in the reaction mixture. The presence of H2O2 and the higher H-2/O-2 ratios have detrimental effects on the net formation of H2O2. (C) 2008 Elsevier B.V. All rights reserved.

}, keywords = {Br-F-Pd/Al2O3 catalyst, H2O2 decomposition, H2O2 hydrogenation, hydrogen oxidation, Hydrogen peroxide}, issn = {0926-860X}, doi = {10.1016/j.apcata.2008.09.028}, author = {Choudhary, Vasant R. and Jana, Prabhas} } @article { ISI:000263922500027, title = {Direct method for the preparation of glycolipid-metal nanoparticle conjugates: sophorolipids as reducing and capping agents for the synthesis of water re-dispersible silver nanoparticles and their antibacterial activity}, journal = {New Journal of Chemistry}, volume = {33}, number = {3}, year = {2009}, month = {DEC}, pages = {646-652}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

The production of a new class of glycolipid-metal nanoparticle conjugates, namely, sophorolipid reduced/capped silver nanoparticles is demonstrated for the first time, by unveiling the reducing and capping abilities of sophorolipid derived from oleic acid. It is also demonstrated that the sophorolipid capped Ag nanoparticles are highly potent antibacterial agents, against both Gram-positive and Gram-negative bacteria. The utilization of sophorolipid brings out several advantages, such as eliminating the necessity for exogenous reducing agent and imparting better stability to the silver nanoparticles as compared to their oleic acid capped analogues. These sophorolipid capped silver nanoparticles can be obtained as a stable powder that can be re-dispersed in water as desired.

}, issn = {1144-0546}, doi = {10.1039/b811829a}, author = {Singh, Sanjay and Patel, Pitamber and Jaiswal, Swarna and Prabhune, Asmita and Ramana, C. V. and Bhagavatula L. V. Prasad} } @article { ISI:000271072500019, title = {Disproportionation of ethylbenzene in the presence of C-8 aromatics}, journal = {Journal of Natural Gas Chemistry}, volume = {18}, number = {3}, year = {2009}, month = {SEP}, pages = {369-374}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

The selective synthesis of p-diethylbenzene (p-DEB) by disproportionation of ethylbenzene (EB) in the presence of aromatics like m- and p-xylene isomers has been studied over a pore size regulated HZSM-5 catalyst. The industrial feed having different compositions of ethylbenzene and xylene isomers was used for the experimentation. Hence, they were expected to hinder the movement of reactant molecules both on the external surface and within the zeolite channels. It was observed that irrespective of the different feed compositions the concentration of the xylene isomers was intact in the product. There is no other byproducts formation like para-ethylmethyl benzene. The effects of varying the concentration of aromatic compounds in the feed on ethylbenzene conversion and product distribution over the parent and modified H-ZSM-5 catalyst have been discussed. Ethylbenzene disproportionation reaction follows the pseudo first order reaction with an activation energy of 8.6 kcal/mol.

}, keywords = {Catalyst, diethylbenzene, disproportionation, ethylbenzene, xylene isomers}, issn = {1003-9953}, doi = {10.1016/S1003-9953(08)60125-5}, author = {Sharnappa, N. and Pai, S. and Bokade, Vijay V.} } @article { ISI:000268138400070, title = {Domain size manipulation of perflouorinated polymer electrolytes by sulfonic acid-functionalized MWCNTs to enhance fuel cell performance}, journal = {Langmuir}, volume = {25}, number = {14}, year = {2009}, month = {JUL}, pages = {8299-8305}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

The application of sulfonic acid-functionalized multiwalled (s-MWNT) carbon nanotubes to manipulate the hydrophilic domain size of Nafion membranes is explored here as an option for tuning the proton conductivity of polymer electrolyte membranes for hydrogen-oxygen fuel cells. The electrochemical impedance experiments provide preliminary evidence of increased proton conductivity, while small-angle X-ray scattering measurements line. out enhanced ionic cluster domain size in these composite membranes as the central reason for higher conductivity (70 angstrom for the optimum composite membrane vs 50 angstrom for Nafion 115) values. Scanning electrochemical microscopy indicates synergistic interaction between the sulfonic acid functional groups present in the Nation membrane and those on the nanotube surface. More interestingly, the nanotube-tailored Nafion membranes ameliorate the performance of fuel cells as confirmed by measurements at a sin le-cell level, which reveal a maximum power density of 380 mW cm(-2), higher than those of Nafion 115 (250 mW cm(-2)) and recast Nafion (230 mW cm-2) membranes. Thus, in addition to providing an elegant means of controlling the ionic cluster size, the strategic approach of using CNT both as an anchoring backbone for -SO(3)H groups to enrich proton conductivity and as a blending agent to improve the mechanical characteristics of the Nafion phase might be helpful in alleviating many critical problems associated with the use of commercial Nafion membranes.

}, issn = {0743-7463}, doi = {10.1021/la9005218}, author = {Kannan, Ramaiyan and Parthasarathy, Meera and Maraveedu, Sreekuttan U. and Kurungot, Sreekumar and Pillai, Vijayamohanan K.} } @article { ISI:000270770900015, title = {Doping-induced microstructural, textural and optical properties of In2Ti1-xVxO5+delta semiconductors and their role in the photocatalytic splitting of water}, journal = {Materials Chemistry and Physics}, volume = {117}, number = {2-3}, year = {2009}, month = {OCT}, pages = {399-407}, publisher = {ELSEVIER SCIENCE SA}, address = {PO BOX 564, 1001 LAUSANNE, SWITZERLAND}, abstract = {

The physicochemical properties of V-doped indium titanates (In2Ti1-xVxO5-delta, 0.0 \<= x \<= 0.2) were investigated by using XPS, powder XRD, UV-vis, SEM and luminescence spectroscopy techniques. The Rietveld refinement of XRD data revealed that even though the V-containing samples were isostructural with In2TiO5 (orthorhombic space group Pnma), a systematic x-dependent variation was noticeable in the Ti-O bond lengths in [TiO6] octahedral units, cell parameters and in the value of delta. XPS results confirmed the coexistence of V5+ and V4+ states, leading thereby to an enhancement in oxygen non-stoichiometry in the doped samples. A loading-dependent progressive shift from 400 to 750 nm was also observed in the onset of the absorption edge, indicating a significant narrowing of the band gap. Furthermore, the samples with higher V-content were comprised of the grain clusters having larger size and an irregular shape. The UV-vis. photoluminescence and thermoluminescence studies indicate that the doping-induced lattice defects may give rise to certain closely spaced acceptor/donor energy levels in between the band gap of host matrix. The indium titanates are found to serve as stable photocatalysts for water splitting under visible light, where oxygen was the major reaction product. The role of microstructural and morphological properties in the photocatalytic activity is discussed. (C) 2009 Elsevier B.V. All rights reserved.

}, keywords = {In2Ti1-xVxO5+delta photocatalysts, Luminescence spectroscopy, Microstructure, Optical properties, Structure-activity relationship, water splitting}, issn = {0254-0584}, doi = {10.1016/j.matchemphys.2009.06.013}, author = {Shah, Pallavi and Bhange, Deu S. and Deshpande, Aparna and Kulkarni, Mukund S. and Gupta, Narendra M.} } @article { ISI:000264326100007, title = {Dramatic change in viscosities of pure ionic liquids upon addition of molecular solvents}, journal = {Journal of Solution Chemistry}, volume = {38}, number = {5}, year = {2009}, month = {MAY}, pages = {589-600}, publisher = {SPRINGER/PLENUM PUBLISHERS}, address = {233 SPRING ST, NEW YORK, NY 10013 USA}, abstract = {

Viscosities of binary mixtures of pyridinium based ionic liquids (1-butyl pyridinium tetrafluoroborate, [BP][BF(4)], 1-butyl 3-methyl pyridinium tetrafluoroborate [3-MBP][BF(4)], 1-butyl 4-methyl pyridinium tetrafluoroborate, [4-MBP][BF(4)]), and phosphonium based ionic liquids, (tetrabutyl phosphonium alaninate, [TBP][Ala]; tetrabutyl phosphonium valinate, [TBP][Val]) with the molecular solvents, water, methanol and dichloromethane, have been measured at 298.15 K. A Brookfield ultra-rheometer was employed to measure the reported viscosities. The drop in viscosity in the close vicinity of pure ionic liquid is more prominent in polar solvents like water compared to less polar solvents. The temperature dependence of this observation was also studied for binary mixtures of [4-MBP][BF(4)] with water in range of 298.15-323.15 K. The Vogel-Fulcher-Tamman (VFT) equation was employed to investigate the temperature dependence of the viscosities of pure pyridinium-based ionic liquids in the temperature range from 298.15-323.15 K.

}, keywords = {ionic liquids, Molecular solvents, VFT equations, viscosity}, issn = {0095-9782}, doi = {10.1007/s10953-009-9390-7}, author = {Khupse, Nageshwar D. and Kumar, Anil} } @article { ISI:000280527500020, title = {Design, synthesis and DNA/RNA binding studies of nucleic acids comprising stereoregular and acyclic polycarbamate backbone: polycarbamate nucleic acids (PCNA)}, journal = {Organic \& Biomolecular Chemistry}, volume = {8}, number = {16}, year = {2010}, month = {Jun}, pages = {3734-3741}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

The designed, chiral, acyclic polycarbamate nucleic acids (PCNA) exhibited sequence and orientation specific binding to nucleic acids. Complexes of PCNA with DNA were as stable as PNA:DNA complexes and those with RNA were as stable as natural DNA:RNA complexes.

}, issn = {1477-0520}, doi = {10.1039/c003405n}, author = {Madhuri, Vangala and Kumar, Vaijayanti A.} } @article { ISI:000281754000029, title = {DFT Study of lewis base interactions with the MgCl2 surface in the ziegler-natta catalytic system: expanding the role of the donors}, journal = {Journal of Physical Chemistry C}, volume = {114}, number = {37}, year = {2010}, month = {SEP}, pages = {15771-15781}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

We present a computational study, using density functional theory, of the role of internal and external donors in supported heterogeneous Ziegler-Natta polymerization catalyst systems. The focus of the investigation is the ability of the donors to stabilize the MgCl2 support through the zip mode of coordination. Phthalates and alkoxy benzoates have been considered as representative internal and external donors, respectively. Models for the alpha (ccp) and the beta (hcp) phases of the (110) MgCl2 lateral cut have been considered. Studies were first done with a {\textquoteleft}{\textquoteleft}Fully Fixed Model{\textquoteright}{\textquoteright}, where the atoms in the MgCl2 lateral cuts were kept fixed. The studies indicated that the phthalate donors would preferentially stabilize the alpha phase of MgCl2, while the alkoxy benzoate donors would stabilize the beta phase more, corroborating experimental results. A comparison of the zip coordination mode with other modes of coordination (mono, chelate, and bridge) indicates that it would be preferred over the mono and chelate coordination modes and be competitive with the bridge coordination mode. The validity of the Fully Fixed Model was then tested by doing calculations with the Partially Relaxed (some of the magnesium and chlorine atoms unfixed) and the Fully Relaxed (all atoms free) Models. The results from the latter two models corrected some of the discrepancies that had been observed for the Fully Fixed Model in comparison to previous experimental and computational investigations but were in general agreement with the Fully Fixed Model, indicating that the overall conclusions drawn with the earlier model are correct. Insertion studies done on an octahedrally coordinated titanium site flanked by two zip-coordinated phthalate donor molecules indicated that the zip-coordinating donors can confer exceptional regioselectivity to the titanium center. A list of potential donors that could serve as external donors, with di-iso-butyl phthalate (DIBP) as the internal donor, was investigated, and it was found that 1,3-diethers would serve as the best external donors to DIBP.

}, issn = {1932-7447}, doi = {10.1021/jp106673b}, author = {Vanka, Kumar and Singh, Gurmeet and Iyer, Divya and Gupta, Virendra K.} } @article { ISI:000277325500008, title = {Dibutyltin oxide catalyzed aminolysis of oxalate to carbamate, oxamate and derivatives of imidazolidine trione}, journal = {Applied Organometallic Chemistry}, volume = {24}, number = {5}, year = {2010}, month = {MAY}, pages = {402-407}, publisher = {JOHN WILEY \& SONS LTD}, address = {THE ATRIUM, SOUTHERN GATE, CHICHESTER PO19 8SQ, W SUSSEX, ENGLAND}, abstract = {

Catalytic aminolysis of oxalates by simple and substituted ureas has been shown to give carbamates, oxamates and derivatives of imidazolidine trione. Various substituted ureas and oxalates were screened to verify the applicability of the protocol. The role of dibutyltin oxide as catalyst, effect of solvent and reaction conditions on product distribution pattern has been discussed. Copyright (C) 2010 John Wiley \& Sons, Ltd.

}, keywords = {Aminolysis, carbamate, derivative of imidazolidine trione, oxalate, oxamate, transfunctionalyzation, Urea}, issn = {0268-2605}, doi = {10.1002/aoc.1629}, author = {Kunde, Lalita B. and Kalyani, Vishwanath S. and Gupte, Sunil P.} } @article { ISI:000276270100009, title = {Differential accumulation of gliadin proteins in wheat grain of RILs grown at two different agroclimatic conditions and their effect on loaf volume}, journal = {Australian Journal of Crop Science}, volume = {4}, number = {1}, year = {2010}, month = {JAN}, pages = {63-67}, publisher = {SOUTHERN CROSS PUBL}, address = {8 91-93 MCKENZIE ST, LISMORE, NSW 2480, AUSTRALIA}, abstract = {

The end use of wheat depends on the quality and quantity of protein accumulated in the grain during the grain filling stage. Gliadin families of proteins are proved to affect the bread making quality (BMQ) by affecting the rheology and functionality of dough. The gliadin accumulation was analysed using Indian genotypes grown in two diverse agro climatic zones. About 16 RILs along with their parents HI977 and HD2329 revealed significant difference in accumulation of all gliadin fractions. High accumulation of alpha and beta gliadin with low level of gamma gliadin was observed for Kota as compared to Pune location. However, this significant difference in gliadin accumulation due to environment, did not affect the loaf volume performance of the RILs at statistically significant level.

}, keywords = {loaf volume (Lv), RP-HPLC, Wheat protein}, issn = {1835-2693}, author = {Elangovan, M. and Dholakia, Bhushan B. and Gaikwad, S. M. and Gupta, V. S.} } @article { ISI:000281058300002, title = {Dilute doping, defects, and ferromagnetism in metal oxide systems}, journal = {Advanced Materials}, volume = {22}, number = {29}, year = {2010}, month = {AUG}, pages = {3125-3155}, publisher = {WILEY-V C H VERLAG GMBH}, type = {Article}, address = {BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY}, abstract = {

Over the past decade intensive research efforts have been carried out by researchers around the globe on exploring the effects of dilute doping of magnetic impurities on the physical properties of functional non-magnetic metal oxides such as TiO2 and ZnO. This effort is aimed at inducing spin functionality (magnetism, spin polarization) and thereby novel magneto-transport and magneto-optic effects in such oxides. After an early excitement and in spite of some very promising results reported in the literature, this field of diluted magnetic semiconducting oxides (DMSO) has continued to be dogged by concerns regarding uniformity of dopant incorporation, the possibilities of secondary ferromagnetic phases, and contamination issues. The rather sensitive dependence of magnetism of the DMSO systems on growth methods and conditions has led to interesting questions regarding the specific role played by defects in the attendant phenomena. Indeed, it has also led to the rapid re-emergence of the field of defect ferromagnetism. Many theoretical studies have contributed to the analysis of diverse experimental observations in this field and in some cases to the predictions of new systems and scenarios. In this review an attempt is made to capture the scope and spirit of this effort highlighting the successes, concerns, and questions.

}, issn = {0935-9648}, doi = {10.1002/adma.200903891}, author = {Ogale, Satishchandra B.} } @article {42727, title = {Direct hydrogenation of amides to alcohols and amines under mild conditions}, journal = {Journal of the American Chemical Society}, volume = {132}, year = {2010}, month = {NOV}, pages = {16756{\textendash}16758}, abstract = {

The selective, direct hydrogenation of amides to the corresponding alcohols and amines with cleavage of the C-N bond was discovered. The expected products of C-O cleavage are not formed (except as traces in the case of anilides). The reaction proceeds under mild pressure and neutral, homogeneous conditions using a dearomatized, bipyridyl-based PNN Ru(II) pincer complex as a catalyst. The postulated mechanism involves metal-ligand cooperation by aromatization-dearomatization of the heteroaromatic pincer core and does not involve hydrolytic cleavage of the amide. The simplicity, generality, and efficiency of this environmentally benign process make it attractive for the direct transformations of amides to alcohols and amines in good to excellent yields.

}, doi = {10.1021/ja1080019}, author = {Balaraman, Ekambaram and Gnanaprakasam, Boopathy and Shimon, Linda J. W. and Milstein, David} } @article { ISI:000284386100046, title = {Direct transfer of micro-molded electrodes for enhanced mass transport and water management in PEMFC}, journal = {Electrochemistry Communications}, volume = {12}, number = {11}, year = {2010}, month = {NOV}, pages = {1638-1641}, publisher = {ELSEVIER SCIENCE INC}, address = {360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA}, abstract = {

Soft lithography technique is used to micropattern the electrodes on the electrolyte membrane of polymer electrolyte fuel cell (PEMFC) in order to alleviate the issues due to poor water management and inadequate reactant distribution in the fuel cell environment. Membrane electrode assembly with the micropatterned electrode has shown an increase in power density at a higher temperature as well as at a higher relative humidity when compared to a flat electrode. Consistency in cell performance is observed in the case of micropatterned electrodes. (C) 2010 Elsevier B.V. All rights reserved.

}, keywords = {Bipolar plate-less PEM fuel cell, Micropatterned electrodes, Microtransfer molding, Soft lithography}, issn = {1388-2481}, doi = {10.1016/j.elecom.2010.09.015}, author = {Deshmukh, Ashvini B. and Kale, Vinayak S. and Dhavale, Vishal M. and Sreekumar, K. and Vijayamohanan, K. and Shelke, Manjusha V.} } @article { ISI:000276229500006, title = {Discovery of rifampicin as a new anti-glycating compound by matrix-assisted laser desorption/ionization mass spectrometry-based insulin glycation assay}, journal = {European Journal of Mass Spectrometry}, volume = {16}, number = {2}, year = {2010}, month = {FEB}, pages = {221-226}, publisher = {IM PUBLICATIONS}, address = {6 CHARLTON MILL, CHARLTON, CHICHESTER,, W SUSSEX PO18 0HY, ENGLAND}, abstract = {

An in vitro insulin glycation assay was developed for screening glycation inhibitors. The assay involves the use of matrix-assisted laser desorption/ionization time-of-flight mass spectrometry for monitoring the formation of glycated insulin. The assay is simple, rapid and amenable for high throughput screening. Using this assay we have discovered a strong anti-glycation activity for the anti-tuberculosis drug rifampicin. These results were compared with bovine serum albumin glucose fluorescence assay. In addition, the IC(50) of rifampicin was lower than that of aminoguanidine, a known anti-glycating agent, suggesting that rifampicin is a more potent glycation inhibitor.

}, keywords = {AGE, aminoguanidine, antibiotic, diabetic complication, drug repositioning, IC(50)}, issn = {1469-0667}, doi = {10.1255/ejms.1066}, author = {Golegaonkar, Sandeep B. and Bhonsle, Hemangi S. and Boppana, Ramanamurthy and Kulkarni, Mahesh J.} } @article { ISI:000278534900028, title = {D-(-)-Lactic acid production from cellobiose and cellulose by Lactobacillus lactis mutant RM2-24}, journal = {Green Chemistry}, volume = {12}, number = {6}, year = {2010}, month = {MAY}, pages = {1106-1109}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Lactobacillus lactis mutant RM2-24 utilizes cellobiose efficiently, converting it into D-(-)-lactic acid. Cellobiose-degrading enzyme activities were determined for whole cells, cell extracts and disrupted cells. Aryl-beta-glucosidase activity was detected in whole cells and disrupted cells, suggesting that these activities are confined to the cells. The mutant produced 80 g l(-1) of lactic acid from 100 g l(-1) of cellobiose with 1.66 g l(-1) h(-1) productivity. Production of D-lactic acid from different cellulose samples was also studied. The cellulose samples at high concentration (10\%) were hydrolyzed by cellulase enzyme preparation (10 FPU g(-1) cellulose) derived from Penicillium janthinellum mutant EU1 generated in our own laboratory. We obtained a maximum 72\% hydrolysis, yielding glucose and cellobiose as the main end products. Lactic acid was produced from these cellulose samples by simultaneous sacchari. cation and fermentation (SSF) in a media containing a cellulase enzyme preparation derived from Penicillium janthinellum mutant EU1 and cellobiose utilizing Lactobacillus lactis mutant RM2-24. A maximum lactic acid concentration of 73 g l(-1) was produced from a concentration of 100 g l(-1) of bagasse-derived cellulose, the highest productivity and yield being 1.52 g l(-1) h(-1) and 0.73 g g(-1), respectively. Considering that bagasse is a waste material available in abundance, we propose to use this biomass to produce cellulose and then sugars, which can be fermented to valuable products such as ethanol and lactic acid.

}, issn = {1463-9262}, doi = {10.1039/b925975a}, author = {Singhvi, Mamta and Joshi, Dipti and Adsul, Mukund G. and Varma, Anjanikumar and Gokhale, Digambar V.} } @conference { ISI:000287122200023, title = {Dynamic modeling of hydro- formylation of 1-decene on Rh/C catalyst in bubble colunm slurry reactor}, 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 = {143-150}, 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 = {

A dynamic model has been developed for the bubble column slurry reactor operating under non-isothermal conditions. The model consists of mass and heat balance equations for the gas and liquid phases and the catalyst particle. The model equations consisted of partial differential equations (PDE) which were converted to ordinary differential equations (ODE) by using finite difference relationships for the spatial derivatives and the ordinary differential equations for the time derivatives (Numerical Method of Lines-NMoL). The model was applied to describe the dynamic behaviour of bubble column slurry reactor during the hydroformylation of 1-decene on Rh/C catalyst. Model simulations were performed to obtain a meaningful path to steady state and to reproduce the other characteristics of the dynamic behaviour of the reactor. Under given conditions, the reaction required approximately 3750 seconds to reach the steady state concentrations at various reactor positions. It was observed with increase in the fluid velocities, the dynamics of the system was altered to 2500 seconds to reach the steady state condition. The effect of axial dispersion on the substrate concentration and the temperature rise along the reactor was further studied and discussed.

}, keywords = {axial dispersion, bubble column slurry reactor, Dynamic modeling, method of line, PDE solutions}, isbn = {978-0-7354-0854-8}, issn = {0094-243X}, doi = {10.1063/1.3516292}, author = {Upkare, Makarand M. and Rajurkar, Kalpendra B. and Das, Samir K. and Jaganathan, Rengaswamy}, editor = {Paruya, S. and Kar, S. and Roy, S.} } @article { ISI:000284101100028, title = {Dynamic study of N {\textquoteleft} N-dimethylparanitroaniline encapsulated in silicalite-1 matrix using neutron spin-echo spectroscopy}, journal = {European Physical Journal-Special Topics}, volume = {189}, number = {1}, year = {2010}, month = {OCT}, pages = {279-284}, publisher = {SPRINGER HEIDELBERG}, address = {TIERGARTENSTRASSE 17, D-69121 HEIDELBERG, GERMANY}, abstract = {

The present work focuses on the dynamic studies of N{\textquoteright}N-dimethyl-paranitroaniline (dmpNA) encapsulated in silicalite zeolite. Quasielastic neutron scattering (QENS) experiments are carried out using neutron spin-echo technique. Polarisation of the scattered neutron beam is measured at carefully chosen values of Q = 0.35, 0.9, 1.1 and 1.45 angstrom(-1) at fixed T = 298K and at fixed Q = 0.9 angstrom(-1) at 150, 200, 250 and 298 K. This gives insight into the motion and the related activation energy of the guest dmpNA molecule. The quasielastic signal observed in the present system within the time range considered is due to fast local rotational motions of protons of the end methyl groups. The results are in good agreement with the dynamics of methyl group rotations reported in the literature by back-scattering QENS technique.

}, issn = {1951-6355}, doi = {10.1140/epjst/e2010-01333-9}, author = {Bhange, Deu S. and Dejoie, C. and Porcher, F. and Malikova, N. and Martinetto, P. and Dooryhee, E. and Anne, M.} } @article { ISI:000286904800076, title = {Degradation of methylene blue via photocatalysis of transition metal-loaded sulfated TiO2}, journal = {Materials Chemistry and Physics}, volume = {125}, number = {3}, year = {2011}, month = {FEB}, pages = {807-812}, publisher = {ELSEVIER SCIENCE SA}, address = {PO BOX 564, 1001 LAUSANNE, SWITZERLAND}, abstract = {

Transition metal-loaded nanocrystalline SO42-/TiO2 powders were prepared by sol-gel method. Anatase is found as the active phase in all the samples. Sulfation process clearly stabilizes TiO2 catalyst phase against sintering, maintaining anatase phase and relatively high surface area values with respect to pure TiO2. Wide structural and surface characterization of samples was carried out in order to establish a correlation between the effect of sulfation and metal incorporation on the TiO2 photocatalytic properties. The maximum photocatalytic decomposition of methylene blue solution was achieved with sulfation of TiO2. In addition, incorporation of metal into the structure of SO42-/TiO2 seems to enhance the photocatalytic activity of the samples, which is ascribed to the enlargement of specific surface area, photogenerated carriers separation, light absorption, as well as the higher surface acidity. (C) 2010 Elsevier B.V. All rights reserved.

}, keywords = {nanomaterial, Photocatalytic activity, sol-gel process}, issn = {0254-0584}, doi = {10.1016/j.matchemphys.2010.09.053}, author = {Gambhire, A. B. and Lande, Machhindra K. and Arbad, B. R. and Rathod, S. B. and Gholap, Ramkrishna S. and Patil, K. R.} } @article { ISI:000293637800009, title = {Degradation of tannic acid by cold-adapted klebsiella sp NACASA1 and phytotoxicity assessment of tannic acid and its degradation products}, journal = {Environmental Science and Pollution Research}, volume = {18}, number = {7}, year = {2011}, month = {AUG}, pages = {1129-1138}, publisher = {SPRINGER HEIDELBERG}, address = {TIERGARTENSTRASSE 17, D-69121 HEIDELBERG, GERMANY}, abstract = {

The focus of the present study is to know the potential of bacterial isolate for tannic acid degradation at low temperature. Also, we tried to evaluate the suitability of phytotoxicity testing protocol for the determination of tannic acid toxicity. Screening for tannic acid degrading bacterial strains was carried out by using microbial isolation techniques. The 16S rDNA amplicon of the isolate was used to identify the isolate. The effect of different concentrations of tannic acid and its degradation products on germination of Vigna unguiculata was evaluated. The study was carried out to determine total sugar and starch content of the used seeds and even to check the presence of alpha-amylase activity during seed germination. The isolated bacterium was identified as Klebsiella sp NACASA1 and it showed degradation of tannic acid in 40 (+/- 0.85***) h at 15A degrees C and pH 7.0. A gradual decrease in root/shoot length was observed with increasing concentration of tannic acid. There was 95.11 (+/- 0.24**)\% inhibition in alpha-amylase activity at 20,000 ppm tannic acid, as compared to control. No such effects were observed on germination, root-shoot length, and alpha-amylase activity with tannic acid degradation products. The results obtained confirmed that tannic acid may act as a toxic agent in plant cells. The simple biodegradation process presented in this study was found to be effective in reducing toxicity of tannic acid. Also, it reveals the potential of soil bacterium to degrade tannic acid at low temperature.

}, keywords = {Cold-adapted bacterium, Phytotoxicity, Tannic acid degradation}, issn = {0944-1344}, doi = {10.1007/s11356-011-0468-6}, author = {Jadhav, Umesh and Kadu, Sudhir and Thokal, Nilesh and Padul, Manohar and Dawkar, Vishal V. and Chougale, Ashok D. and Salve, Abhay and Patil, Manoj} } @article { ISI:000286639500014, title = {Delineating solute-solvent interactions in binary mixtures of ionic liquids in molecular solvents and preferential solvation approach}, journal = {Journal of Physical Chemistry B}, volume = {115}, number = {4}, year = {2011}, month = {FEB}, pages = {711-718}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

The effect of solute-solvent and solvent-solvent interactions on the preferential solvation of solvatochromic indicators in binary mixtures of ionic liquids with molecular solvents has been investigated. The binary mixtures of the pyridinium-based ionic liquids 1-butylpyridinium tetrafluoroborate ([BP][BF4]), 1-butyl-3-methylpyridinium tetrafluoroborate ([3-MBP][BF4]), and 1-butyl-4-methylpyridinium tetrafluoroborate ([4-MBP][BF4]) with molecular solvents like water, methanol, and dichloromethane have been selected for this investigation. The effect of addition of ionic liquids to molecular solvents on the polarity parameters E-T(N), Kamlet-Taft parameters, hydrogen bond donor ability (HBD) (alpha), hydrogen bond acceptor ability (HBA) (beta), and polarizability (pi*) was obtained. The polarity parameters of the mixture display nonideality on addition of ionic liquids to water and dichloromethane. On the other hand, strong synergetic effects were seen in the ionic liquid-methanol binary mixtures. The preferential solvation models have been employed to analyze the collected data in order to achieve information on solute-solvent interactions in these binary mixtures.

}, issn = {1520-6106}, doi = {10.1021/jp110040a}, author = {Khupse, Nageshwar D. and Kumar, Anil} } @article { ISI:000295275200035, title = {Design and in situ synthesis of a Cu-based porous framework featuring isolated double chain magnetic character}, journal = {Chemical Communications}, volume = {47}, number = {39}, year = {2011}, month = {SEP}, pages = {11008-11010}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

A Cu-based double chain MOF was synthesized in hydrothermal conditions using an in situ ligand formation method. This double chain MOF shows temperature dependent ferromagnetic (long range ordering) and antiferromagnetic (intra double chain) coupling. The magnetic behaviour originating from the individual double chain remains almost same even after structural collapse due to the removal of guest water molecules.

}, issn = {1359-7345}, doi = {10.1039/c1cc13418c}, author = {Dey, Chandan and Das, Raja and Saha, Binoy Krishna and Poddar, Pankaj and Banerjee, Rahul} } @article { ISI:000296752300019, title = {Design, synthesis and biological evaluation of peptidyl-vinylaminophosphonates as novel cysteine protease inhibitors}, journal = {Bioorganic \& Medicinal Chemistry}, volume = {19}, number = {23}, year = {2011}, month = {DEC}, pages = {7129-7135}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

We report herein, design and synthesis of vinylaminophosphonates, a novel class of compounds as possible cysteine protease inhibitors. The synthesis of vinylaminophosphonates has been accomplished employing Tsuji-Trost reaction as a key step. The synthesized compounds were assayed against papain, a model cysteine protease and some of our synthesized compounds showed IC50 values in the range of 30-54 mu M thereby suggesting that these chemical entities thus could constitute an interesting template for the design of potential novel protease inhibitors. (C) 2011 Elsevier Ltd. All rights reserved.

}, keywords = {Cysteine, Inhibitor design, Protease inhibitors, synthesis, Tsuji-Trost reaction, Vinylaminophosphonates}, issn = {0968-0896}, doi = {10.1016/j.bmc.2011.09.058}, author = {Bhattacharya, Asish K. and Rana, Kalpeshkumar C.} } @article { ISI:000295300600009, title = {Determination of organic acid impurities in lactic acid obtained by fermentation of sugarcane juice}, journal = {Journal of Chromatography A}, volume = {1218}, number = {40}, year = {2011}, month = {OCT}, pages = {7147-7157}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Lactic acid produced by fermentation process mostly contains a number of aliphatic carboxylic acids as impurities. In this work, carboxylic acid impurities in lactic acid samples from a number of sources were determined at ppm levels. A simple HPLC method was developed that utilized a new generation polar embedded reverse phase, 20 mM phosphate buffer at pH 2.20 (+/- 0.05) and UV detection at 210 nm. The method enabled quantitative analysis of the above acids in lactic acid matrix. The experimental conditions for column temperature, mobile phase pH and flow rate were optimized. A detailed validation of the method was performed for linearity, precision, accuracy, selectivity, limit of detection (LOD), limit of quantitation (LOQ), ruggedness and repeatability and reproducibility (R\&R). (C) 2011 Elsevier B.V. All rights reserved.

}, keywords = {Lactic acid, Method validation, Organic acid impurities, Polar embedded RP-HPLC, Sugarcane juice fermentation}, issn = {0021-9673}, doi = {10.1016/j.chroma.2011.08.025}, author = {Qureshi, Mohd Shadbar and Bhongale, Sunil Sitaram and Thorave, Archana K.} } @article { ISI:000288356300002, title = {Development of biocatalysts for production of commodity chemicals from lignocellulosic biomass}, journal = {Bioresource Technology}, volume = {102}, number = {6}, year = {2011}, month = {MAR}, pages = {4304-4312}, publisher = {ELSEVIER SCI LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND}, abstract = {

Lignocellulosic biomass is recognized as potential sustainable source for production of power, biofuels and variety of commodity chemicals which would potentially add economic value to biomass. Recalcitrance nature of biomass is largely responsible for the high cost of its conversion. Therefore, it is necessary to introduce some cost effective pretreatment processes to make the biomass polysaccharides easily amenable to enzymatic attack to release mixed fermentable sugars. Advancement in systemic biology can provide new tools for the development of such biocatalysts for sustainable production of commodity chemicals from biomass. Integration of functional genomics and system biology approaches may generate efficient microbial systems with new metabolic routes for production of commodity chemicals. This paper provides an overview of the challenges that are faced by the processes converting lignocellulosic biomass to commodity chemicals. The critical factors involved in engineering new microbial biocatalysts are also discussed with more emphasis on commodity chemicals. (C) 2011 Elsevier Ltd. All rights reserved.

}, keywords = {Biomass utilization, Commodity chemicals, Ethanol, Lactic acid, Microbial cellulases}, issn = {0960-8524}, doi = {10.1016/j.biortech.2011.01.002}, author = {Adsul, Mukund G. and Singhvi, M. S. and Gaikaiwari, Shalaka A. and Gokhale, D. V.} } @proceedings {42729, title = {Development of embedded system for In-Situ QCM measurements to study molecular recognition processes}, year = {2011}, month = {JAN}, address = {Chennai}, author = {Iyer, Neelima} } @article { ISI:000292377500011, title = {Development of non-woven nanofibers of egg albumen-poly (vinyl alcohol) blends: influence of solution properties on morphology of nanofibers}, journal = {Polymer Journal}, volume = {43}, number = {7}, year = {2011}, month = {JUL}, pages = {654-661}, publisher = {NATURE PUBLISHING GROUP}, address = {75 VARICK ST, 9TH FLR, NEW YORK, NY 10013-1917 USA}, abstract = {

Egg albumen (EA), a highly functional globular protein with desirable properties, is the least-explored material for biomaterial applications, although it is available in abundance. In our studies, we explored the viability of EA and various blends with biocompatible and non-toxic poly (vinyl alcohol) (PVA) to produce nanofibers for biomedical applications. EA and PVA blends were prepared in various compositions. Electrospinning was used to fabricate non-woven nanofibers. Solution properties, such as viscosity and electrical conductivity, were evaluated for various prepared solutions. Solution viscosity increased with increasing polymer concentration. Solutions with higher contents of EA recorded increased conductivity, which decreased with increasing PVA content. The influence of solution properties on the morphological appearance of as-spun products was studied using scanning electron microscopy. Instead of nanofibers, nanoparticles and microparticles of EA were produced at even higher contents. In contrast, a gradual increase in the addition of PVA content to 8\% EA solution resulted in the transformation of particles from large agglomerates to very fine fibers (approximate to 100nm in diameter) because of the influence of polymer content, viscosity and conductivity. The polymer-polymer interactions in the prepared materials have been validated by Fourier transform infrared spectroscopy, differential scanning calorimetry, X-ray diffraction and gel electrophoresis. Polymer Journal (2011) 43, 654-661; doi:10.1038/pj.2011.34; published online 18 May 2011

}, keywords = {Biocompatibility, biodegradable, blends, nanotechnology, Proteins}, issn = {0032-3896}, doi = {10.1038/pj.2011.34}, author = {Rathna, Gundloori Venkata Naga and Jog, Jyoti Prakash and Gaikwad, A. B.} } @article { ISI:000295696300005, title = {DFT investigation of the potential of porous cages for the catalysis of ammonia borane dehydrogenation}, journal = {Chemical Communications}, volume = {47}, number = {41}, year = {2011}, month = {SEP}, pages = {11417-11419}, publisher = {ROYAL SOC CHEMISTRY}, type = {Article}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Full DFT based quantum mechanical studies reveal that zero dimensional porous structures, especially the newly proposed phosphorus incorporated organic cages, can be excellent catalysts for the dehydrogenation of ammonia borane.

}, issn = {1359-7345}, doi = {10.1039/c1cc13285g}, author = {Pal, Amrita and Vanka, Kumar} } @article {42526, title = {Diamine derivative of a ruthenium(II)-polypyridyl complex for chemodosimetric detection of nitrite ion in aqueous solution}, journal = {Inorganica Chimica Acta}, volume = {372}, year = {2011}, month = {FEB}, pages = {115{\textendash}119}, abstract = {

Nitrite is quite an abundant anion in the environment. It, however, becomes toxic to human life, as well as aquatic animals when present above the permissible concentration level. We have reported here a Ru(II)-polypyridyl-based complex (1) for chemodosimetric detection of nitrite ion in aqueous solution. Formation of the new triazole based complex, generated by reaction of 1 and N2O3, is ascertained by comparing its properties with a presynthesised triazole complex.

}, doi = {10.1016/j.ica.2011.01.066}, author = {Ghosh, Amrita and Das, Priyadip and Saha, Sukdeb and Banerjee, Tanmay and Bhatt, Harshad B. and Das, Amitava} } @article { ISI:000290685100004, title = {Diastereoselective synthesis of 1,1,4-trisubstituted-2,3,4,9-tetrahydrospiro-beta-carbolines via glacial acetic acid catalyzed pictet - spengler reaction}, journal = {Arkivoc}, number = {2}, year = {2011}, month = {OCT}, pages = {41-56}, publisher = {ARKAT USA INC}, address = {C/O ALAN R KATRITZKY, UNIV FLORIDA, DEPT CHEMISTRY, PO BOX 117200, GAINESVILLE, FL 32611 USA}, abstract = {

The Pictet-Spengler reaction of substituted tryptamines with cyclic ketones using glacial acetic acid afforded only one diastereomer of unreported 1,1,4-trisubstituted-2,3,4,9-tetrahydrospiro-beta-carbolines. The stereoselectivity in the reaction has been demonstrated using unsymmetrical ketones and single-crystal X-ray analysis of one of the spiro products in the form of base, its sulfate and hydrochloride salts, which indicated the formation of only the R, R diastereomer.

}, keywords = {1, 3, 4, 4-Trisubstituted-2, 9-tetrahydrospiro-beta-carbolines, beta-substituted tryptamine, Diastereoselective Pictet-Spengler reaction, Glacial acetic acid}, issn = {1551-7004}, author = {Shumaila, Abdullah M. A. and Puranik, Vedavati G. and Kusurkar, Radhika S.} } @article { ISI:000290602100011, title = {Diastereoselective synthesis of tetrasubstituted-octahydro-3,6-diazacarbazoles and tetrasubstituted-3,6-diazacarbazoles via double Pictet-Spengler reaction}, journal = {Tetrahedron Letters}, volume = {52}, number = {21}, year = {2011}, month = {MAY}, pages = {2661-2663}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

Pictet-Spengler condensation of 2,5-bis(2-phenyl-1-aminoethyl)pyrrole using glacial acetic acid afforded only one diastereomer of unreported tetrasubstituted-octahydro-3,6-diazacarbazoles. These were readily dehydrogenated to tetrasubstituted-3,6-diazacarbazoles. The stereoselectivity in the Pictet-Spengler reaction has been demonstrated using single crystal X-ray analysis. (C) 2011 Elsevier Ltd. All rights reserved.

}, keywords = {2, 5-Bis(2-phenyl-1-aminoethyl)pyrrole, 6-diazacarbazoles, Diasteroselective Pictet-Spengler reaction, Glacial acetic acid, Tetrasubstituted-3, Tetrasubstituted-octahydro-3}, issn = {0040-4039}, doi = {10.1016/j.tetlet.2011.03.060}, author = {Shumaila, Abdullah M. A. and Puranik, Vedavati G. and Kusurkar, Radhika S.} } @article { ISI:000288438500030, title = {Dibutyl phthalate, a secondary metabolite from mimusops elengi}, journal = {Chemistry of Natural Compounds}, volume = {46}, number = {6}, year = {2011}, month = {JAN}, pages = {955-956}, publisher = {SPRINGER}, address = {233 SPRING ST, NEW YORK, NY 10013 USA}, issn = {0009-3130}, doi = {10.1007/s10600-011-9793-8}, author = {Ruikar, A. D. and Gadkari, T. V. and Phalgune, U. D. and Puranik, Vedavati G. and Deshpande, N. R.} } @article { ISI:000298639800093, title = {Dielectric and spin relaxation behaviour in DyFeO3 nanocrystals}, journal = {Journal of Applied Physics}, volume = {110}, number = {12}, year = {2011}, month = {DEC}, pages = {124301}, publisher = {AMER INST PHYSICS}, address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA}, abstract = {

We report the temperature and frequency dependent dielectric measurements and ac magnetic susceptibility of chemically synthesized DyFeO3 nanoparticles (size similar to 50-60 nm). The measurement of the dielectric properties was carried out in a broad temperature (20-325 K) and frequency (1-10(6) Hz) range. The non-Debye type dipolar relaxation phenomenon was observed in the DyFeO3 nanoparticles, as confirmed by the Cole-Cole plots. The higher values of epsilon{\textquoteright} at the lower frequencies are explained on the basis of the Maxwell-Wagner model. The Cole-Cole analysis enabled us to separate the contribution of relaxation times, resistance and capacitance in grain and grain boundaries in DyFeO3 nanocrystals. We found that with increasing temperature, the contribution of grain boundary resistance increases in comparison to the grain resistance. We also performed spin relaxation studies in a broad temperature and frequency range. Both the in-phase (chi{\textquoteright}) and out-of-phase (chi {\textquoteleft}{\textquoteright}) components of the ac magnetic susceptibilities of the DyFeO3 nanoparticles show a clear evidence at spin reorientation transition around 70K and T-N (Dy) around 4K as reported by us in our earlier study using the dc magnetic behaviour. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3669154]

}, issn = {0021-8979}, doi = {10.1063/1.3669154}, author = {Jaiswal, Adhish and Das, Raja and Maity, Tuhin and Poddar, Pankaj} } @article { ISI:000297657400072, title = {Differential induction, purification and characterization of cold active lipase from Yarrowia lipolytica NCIM 3639}, journal = {Bioresource Technology}, volume = {102}, number = {22}, year = {2011}, month = {NOV}, pages = {10663-10670}, publisher = {ELSEVIER SCI LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND}, abstract = {

The production, purification and characterization of cold active lipases by Yarrowia lipolytica NCIM 3639 is described. The study presents a new finding of production of cell bound and extracellular lipase activities depending upon the substrate used for growth. The strain produced cell bound and extracellular lipase activity when grown on olive oil and Tween 80, respectively. The organism grew profusely at 20 degrees C and at initial pH of 5.5, producing maximum extracellular lipase. The purified lipase has a molecular mass of 400 kDa having 20 subunits forming a multimeric native protein. Further the enzyme displayed an optimum pH of 5.0 and optimum temperature of 25 degrees C. Peptide mass finger printing reveled that some peptides showed homologues sequence (42\%) to Yarrowia lipolytica LIP8p. The studies on hydrolysis of racemic lavandulyl acetate revealed that extracellular and cell bound lipases show preference over the opposite antipodes of irregular monoterpene, lavandulyl acetate. (C) 2011 Elsevier Ltd. All rights reserved.

}, keywords = {Cell bound lipase, Cold active lipase, Extracellular lipase, Lavandulyl acetate, Oligomeric lipase}, issn = {0960-8524}, doi = {10.1016/j.biortech.2011.09.013}, author = {Yadav, K. N. Sathish and Adsul, Mukund G. and Bastawade, Kulbhushan B. and Jadhav, D. D. and Thulasiram, H. V. and Gokhale, D. V.} } @article { ISI:000290493000005, title = {Differentiation-inducing ability of sophorolipids of oleic and linoleic acids using a glioma cell line}, journal = {Biotechnology Journal}, volume = {6}, number = {5, SI}, year = {2011}, month = {MAY}, pages = {509-512}, publisher = {WILEY-BLACKWELL}, address = {COMMERCE PLACE, 350 MAIN ST, MALDEN 02148, MA USA}, abstract = {

Sophorolipids are biosurfactants produced by non-pathogenic yeasts. They show structural similarity with the membrane components of mammalian cells, i.e., glycosphingolipids and gangliosides, which are involved in processes such as signaling, oncogenesis, and differentiation. Sophorolipids have been reported to induce differentiation in several leukemic cell lines, cell death via apoptosis in a human liver cancer cell line, and necrosis in a pancreatic adenocarcinoma cell line. Here we report, for the first time, the effects of precursor fatty acids and sophorolipids of oleic and linoleic acids in pure acidic and crude forms on LN-229, a glioma cell line. In response to different sophorolipid forms, various morphological changes were observed, such as formation of long thread-like extensions arising from the ends of the cells, cell alignment, cell elongation and bundle formation in a dose-dependent manner. In this study we present the morphological evidence of the potential of sophorolipids as differentiation inducers.

}, keywords = {Differentiation, Glioma, LN-229, Sophorolipid}, issn = {1860-6768}, doi = {10.1002/biot.201000345}, author = {Joshi-Navare, Kasturi and Shiras, Anjali and Prabhune, Asmita} } @article { ISI:000292786700024, title = {Direct synthesis of well-ordered mesoporous Al-SBA-15 and its correlation with the catalytic activity}, journal = {Applied Catalysis A-General}, volume = {400}, number = {1-2}, year = {2011}, month = {JUN}, pages = {176-184}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

The synthesis of Al-SBA-15 under milder acidic conditions were made through an adjusting the molar H(2)O/HCl ratio which indicate the formation of Si-O-Al linkages that lead to isomorphous substitution of Si(4+) by some Al(3+) ions. By adjusting the H(2)O/HCl molar ratio, Al gets incorporated into the lattice of SBA-15, which is evidenced by XRD. N(2) adsorption, TEM, (29)Si and (27)Al MAS NMR spectroscopic data. Aluminium incorporated SBA-15 samples retained both structural and textural properties of SBA-15. The (27)Al MAS NMR confirms that a large proportion of the Al is inserted into tetrahedral positions within the framework. The Al(3+) ions could assume a tetrahedral coordination and be part of the hexagonal structure of silica in Al-SBA-15. In the present study, we have examined the effectiveness of Al-SBA-15, as an acid catalyst for the esterification of acetic acid and in benzylation of anisole. The high activity of Al-20 sample in esterification reaction has been attributed to isolated, generally tetrahedrally coordinated, framework Al species. While in benzylation of anisole, the best result was achieved with Al-5 catalyst. The selectivity for benzylanisole increases and that for dibenzylether decreases with increase in the Si/Al ratio of Al-SBA-15. (C) 2011 Elsevier B.V. All rights reserved.

}, keywords = {Al-SBA-15, Benzylation of anisole, Esterification of acetic acid}, issn = {0926-860X}, doi = {10.1016/j.apcata.2011.04.031}, author = {Bhange, Pallavi and Bhange, Deu S. and Pradhan, Sivaram and Ramaswamy, Veda} } @article { ISI:000295890100012, title = {Divergent Pd(II) and Au(III) mediated nitroalkynol cycloisomerizations}, journal = {Organic \& Biomolecular Chemistry}, volume = {9}, number = {21}, year = {2011}, month = {JUN}, pages = {7327-7334}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

A new cycloisomerization reaction comprising the simultaneous addition of nitro and alcohol groups across C C leading to skeletally diverse small molecules is documented.

}, issn = {1477-0520}, doi = {10.1039/c0ob00858c}, author = {Patel, Pitambar and Ramana, Chepuri V.} } @article { ISI:000296020200002, title = {Diversifying the structural architecture of synthetic oligomers: the hetero foldamer approach}, journal = {Chemical Communications}, volume = {47}, number = {42}, year = {2011}, month = {AUG}, pages = {11593-11611}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Conformationally ordered synthetic oligomers, also called {\textquoteleft}{\textquoteleft}foldamers{\textquoteright}{\textquoteright}, have attracted considerable attention in recent years owing to their ability to mimic the structural architecture of biopolymers and also because of their potential applications in biomedical and material science fields. Until recently, the major focus in this area has been the development of oligomers featuring a single type of monomer building blocks. However, due to the enormous possibility of augmenting the conformational space available for oligomer design, the hetero foldamer approach has been introduced very recently. This feature article aims to describe foldamers with unique structural architectures, exclusively featuring heterogeneous backbones (hetero foldamers).

}, issn = {1359-7345}, doi = {10.1039/c1cc13313f}, author = {Roy, Arup and Prabhakaran, Panchami and Baruah, Pranjal Kumar and Sanjayan, Gangadhar J.} } @article { ISI:000287058200011, title = {Dopant induced effect on electrocatalytic reduction of nitrobenzene using conducting polypyrrole thin film electrodes}, journal = {Journal of Applied Polymer Science}, volume = {120}, number = {2}, year = {2011}, month = {APR}, pages = {719-724}, publisher = {WILEY-BLACKWELL}, address = {COMMERCE PLACE, 350 MAIN ST, MALDEN 02148, MA USA}, abstract = {

Conducting polypyrrole electrodes were prepared by electrochemical polymerization of pyrrole on vacuum-metallized glass substrates. These electrodes were modified by doping with a range of metal halides as dopant ions having different electronegativity. Electrochemical reduction of nitrobenzene using these electrodes was studied by means of cyclic voltammetry technique in acetonitrile medium containing aqueous HClO(4) (0.1M) as supporting electrolyte. It was found that the electronegativity of the dopant ion played a very important role in the electrocatalytic activity. Polypyrrole doped with nickel chloride gave the highest anodic current at the reduction potential of nitrobenzene. The results were explained on the basis of charge transfer efficiency at the electrode-electrolyte interface, which was associated with the acceptor state created by the dopant in the semi-conducting polymer. (C) 2010 Wiley Periodicals, Inc. J Appl Polym Sci 120: 719-724, 2011

}, keywords = {charge transfer, conducting polymer, Doping, electrocatalysis, nitrobenzene, polypyrrole, reduction}, issn = {0021-8995}, doi = {10.1002/app.31417}, author = {Adhikari, Arindam and Radhakrishnan, S.} } @article { ISI:000289973100006, title = {Dynamic mechanical and perforation impact behavior of all-PP composites containing beta-nucleated random PP copolymer as matrix and stretched PP homopolymer tape as reinforcement: effect of draw ratio of the tape}, journal = {Journal of Thermoplastic Composite Materials}, volume = {24}, number = {3}, year = {2011}, month = {MAY}, pages = {377-388}, publisher = {SAGE PUBLICATIONS LTD}, address = {1 OLIVERS YARD, 55 CITY ROAD, LONDON EC1Y 1SP, ENGLAND}, abstract = {

Cross-ply all-polypropylene (PP) composite laminates were prepared by hot consolidation after tape winding combined with film stacking. Alpha (alpha) PP tapes of different draw ratios (DR = 8 and 12), produced by online extrusion stretching, served as reinforcements. Beta (beta)-nucleated random PP copolymer, introduced in the form of a film, composed the matrix. The E-modulus of the PP tapes increased whereas their density decreased with increasing DR. The volume fraction of the reinforcement and the void content were estimated using optical microscopic images. The all-PP composites were subjected to dynamic mechanical thermal analysis, flexural, and instrumented falling weight impact tests. It was found that with increasing draw ratio of the alpha-PP tapes, the stiffness, strength, and perforation resistance of the composites were improved.

}, keywords = {all-polypropylene composite, draw ratio, dynamic mechanical thermal analysis, instrumented falling weight impact, polypropylene}, issn = {0892-7057}, doi = {10.1177/0892705710391402}, author = {Abraham, Thomas N. and Wanjale, S. and Siengchin, S. and Karger-Kocsis, Jozsef} } @article { ISI:000308285100046, title = {Deposition-precipitation versus anionic-exchange Au/Al2O3 catalysts: a comparative investigation towards the selective reduction of NOx}, journal = {Catalysis Communications}, volume = {26}, year = {2012}, month = {SEP}, pages = {225-230}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Catalytic properties of supported gold catalysts on gamma-Al2O3 prepared by a conventional deposition-precipitation method were compared with those obtained by anionic-exchange for the reduction of NOx by hydrocarbon under lean conditions that simulate Diesel engine exhaust gas. Interestingly, a catalytic activity enhancement is observed after thermal ageing under reactive conditions at 500 degrees C on anionic-exchanged samples which make them suitable for practical developments. On the other hand, the reverse trend is observed on the solids prepared by deposition-precipitation which deactivate at low temperature. Such changes in catalytic properties have been tentatively explained on the basis of textural and structural modifications taking place during thermal ageing under wet atmosphere. (C) 2012 Elsevier B.V. All rights reserved.

}, keywords = {Anionic-exchange, Au catalyst, Deposition-precipitation, NOx abatement, Selective catalytic reduction}, issn = {1566-7367}, doi = {10.1016/j.catcom.2012.06.004}, author = {Nguyen, D. L. and Shubhangi B. Umbarkar and Dongare, Mohan K. and Lancelot, Christine and Girardon, J. S. and Dujardin, Christophe and Granger, P.} } @inbook { ISI:000321629100005, title = {Descriptors as probes for inter-molecular interactions and external perturbation}, booktitle = {Applications of Density Functional Theory to Chemical Reactivity}, series = {Structure and Bonding}, volume = {149}, year = {2012}, pages = {131-158}, publisher = {Springer}, organization = {Springer}, address = {233 Spring Street, New York, NY 10013, United States}, abstract = {

In this article, different reactivity descriptors have been reviewed. Conceptual density functional theory is an important area where a lot of interesting developments in terms of descriptors and molecule interactions have taken place in recent years. This review will highlight our own work on such development of descriptors and their applications to characterise stability and reactivity in molecule systems.

}, keywords = {Conceptual density functional theory, Electric field effect, Global reactivity descriptors, HSAB, Local HSAB, Local reactivity descriptors}, isbn = {978-3-642-32753-7; 978-3-642-32752-0}, issn = {0081-5993}, doi = {10.1007/978-3-642-32753-7_4}, author = {Pal, Sourav}, editor = {Putz, M. V. and Mingos, D. M. P.} } @article { ISI:000302276700009, title = {Design and synthesis of dephosphono dna analogues containing 1,2,3-triazole linker and their UV-melting studies with DNA/RNA}, journal = {Nucleosides Nucleotides \& Nucleic Acids}, volume = {31}, number = {1-3}, year = {2012}, month = {JAN}, pages = {97-111}, publisher = {TAYLOR \& FRANCIS INC}, address = {530 WALNUT STREET, STE 850, PHILADELPHIA, PA 19106 USA}, abstract = {

This article describes the synthesis of 3{\textquoteright}/5{\textquoteright} linked 1,2,3-triazolyl dithymidine derivatives, their incorporation into oligonucleotides, and evaluation of their thermal stabilities toward complementary DNA/RNA.

}, keywords = {isostere, Oligonucleotide analogues, Triazole, UV melting}, issn = {1525-7770}, doi = {10.1080/15257770.2011.644100}, author = {Madhuri, Vangala and Kumar, Vaijayanti A.} } @article { ISI:000305295000014, title = {Design, synthesis and evaluation of unique 2,4,5-triaryl imidazole derivatives as novel potent aspartic protease inhibitors}, journal = {Medicinal Chemistry}, volume = {8}, number = {3}, year = {2012}, month = {MAY}, pages = {428-435}, publisher = {BENTHAM SCIENCE PUBL LTD}, address = {EXECUTIVE STE Y-2, PO BOX 7917, SAIF ZONE, 1200 BR SHARJAH, U ARAB EMIRATES}, abstract = {

The 2,4,5-triaryl imidazole derivatives (API) were designed, screened and characterized kinetically \& thermo-dynamically against Pepsin and their activity was also tested on the in silico platform. The docking studies of API with Pepsin show that these are novel and unique inhibitors of Aspartic protease. Drug like properties of these compounds were validated in silico based on Lipinski{\textquoteright}s rule of Five by calculating ClogP, LogS, H-bond acceptors, H-Bond donors, rotational bonds, PSA, PB and BBB values. The Et/Ki and Et/Km values of API show that they follow the Michaelis-Menten kinetics. The binding of inhibitors with proteases was explained by using Van{\textquoteright}t Hoff plot and thermodynamic parameters viz. free energy (Delta G), Entropy (Delta S) and Enthalpy (Delta H). The Van{\textquoteright}t Hoff analysis showed that the value of K-i decreases with increase in temperature and the binding of the inhibitor are entropically driven. API act as new potent aspartic protease inhibitors with K-i, for Pepsin, ranges from 3.7 mu M to 16.7 mu M. Strong hydrophobic groups at C-4 \& C-5 position in API favor binding of inhibitors with Pepsin. Experiments also showed that among C-2 aryl substituted imidazole, a 4-substitution on aryl ring is preferred and less polar substituent makes the molecule more active whereas polar substituents at 2-position on C-2 aryl ring makes the molecule less active. The docking studies of API with Pepsin further intensify and validate our results.

}, keywords = {2, 4, 5-triaryl imidazole derivatives, docking, Lipinski{\textquoteright}s rule of Five, Protease inhibitors, Thermodynamics}, issn = {1573-4064}, author = {Khan, Mohd Sajid and Akhtar, Salman and Siddiqui, S. A. and Siddiqui, M. S. and Srinivasan, K. V. and Arif, J. M.} } @article {43073, title = {Development and validation of a simple and sensitive RP-HPLC method for simultaneous estimation of drospirenone and ethinylestradiol in combined tablet dosage form}, journal = {International Journal of Pharmacy and Pharmaceutical Sciences}, volume = {4}, year = {2012}, month = {DEC}, pages = {452-457}, author = {Warkad, Shrikant D. and Santhakumari, B. and Chandewar, A. V.} } @article { ISI:000304646100048, title = {Development of genomic simple sequence repeat markers for linseed using next-generation sequencing technology}, journal = {Molecular Breeding}, volume = {30}, number = {1}, year = {2012}, month = {JUN}, pages = {597-606}, publisher = {SPRINGER}, address = {VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS}, abstract = {

Linseed (Linum usitatissimum L.) is regarded as a cash crop of tomorrow because of the presence of nutraceutically important alpha-linolenic acid (ALA) and lignan. However, only limited breeding progress has been made in this crop, mainly due to the lack of sufficient genetic and genomic resources. Among these, simple sequence repeats (SSR) are useful DNA markers for diversity analysis, genetic mapping and tagging traits because of their co-dominant and highly polymorphic nature. In order to develop SSR markers for linseed, we used three microsatellite isolation methods, viz., PCR Isolation of Microsatellite Arrays (PIMA), 5{\textquoteright}-anchored PCR method, and Fast Isolation by AFLP of Sequences COntaining repeats (FIASCO). The amplified products from these methods were pooled and sequenced using the 454 GS-FLX platform. A total of 36,332 reads were obtained, which assembled into 2,183 contigs and 2,509 singlets. The contigs and the singlets contained 1,842 microsatellite motifs, with dinucleotide motifs as the most abundant repeat type (54\%) followed by trinucleotide motifs (44\%). Based on this, 290 SSR markers were designed, 52 of which were evaluated using a panel of 27 diverse linseed genotypes. Among the three enrichment methods, the 5{\textquoteright}-anchored PCR method was most efficient for isolation of microsatellites, while FIASCO was most efficient for developing SSR markers. We show the utility of next-generation sequencing technology for efficiently discovering a large number of microsatellite markers in non-model plants.

}, keywords = {Flax, Microsatellite isolation, Next-generation sequencing, SSR}, issn = {1380-3743}, doi = {10.1007/s11032-011-9648-9}, author = {Kale, Sandip M. and Pardeshi, Varsha C. and Kadoo, Narendra Y. and Ghorpade, Prakash B. and Jana, Murari M. and Gupta, Vidya S.} } @article {UGC-New Delhi}, title = {Developmental and digestive flexibilities in the midgut of a polyphagous pest, the cotton bollworm, helicoverpa armigera}, journal = {Journal of Insect Science}, volume = {12}, number = {3-4}, year = {2012}, month = {MAR}, pages = {42}, publisher = {UNIV ARIZONA}, address = {LIBRARY C327, TUCSON, AZ 85721 USA}, abstract = {

Developmental patterns and survival of the cotton bollworm, Helicoverpa armigera Hubner (Lepidoptera: Noctuidae), a polyphagous insect pest, have been studied with reference to the effect of diet on major gut digestive enzymes (amylases, proteases, and lipases). Significant correlations between nutritional quality of the diet and larval and pupal mass were observed when H. armigera larvae were fed on various host plants viz. legumes (chickpea and pigeonpea), vegetables (tomato and okra), flowers (rose and marigold), and cereals (sorghum and maize). Larvae fed on diets rich in proteins and/or carbohydrates (pigeonpea, chickpea, maize, and sorghum) showed higher larval mass and developed more rapidly than larvae fed on diets with low protein and carbohydrate content (rose, marigold, okra, and tomato). Low calorific value diets like rose and marigold resulted in higher mortality (25-35\%) of H. armigera. Even with highly varying development efficiency and larval/pupal survival rates, H. armigera populations feeding on different diets completed their life cycles. Digestive enzymes of H. armigera displayed variable expression levels and were found to be regulated on the basis of macromolecular composition of the diet. Post-ingestive adaptations operating at the gut level, in the form of controlled release of digestive enzymes, might be a key factor contributing to the physiological plasticity in H. armigera.

}, keywords = {amylases, larval performance, Lipases, Proteases}, issn = {1536-2442}, doi = {10.1016/j.tetasy.2012.02.004}, author = {Sarate, P. J. and Tamhane, V. A. and Kotkar, H. M. and Ratnakaran, N. and Susan, N. and Gupta, Vidya S. and Giri, Ashok P.} } @article { ISI:000304621400045, title = {Dimensionality reduction in computational demarcation of protein tertiary structures}, journal = {Journal of Molecular Modeling}, volume = {18}, number = {6}, year = {2012}, month = {JUN}, pages = {2741-2754}, publisher = {SPRINGER}, address = {233 SPRING ST, NEW YORK, NY 10013 USA}, abstract = {

Predictive classification of major structural families and fold types of proteins is investigated deploying logistic regression. Only five to seven dimensional quantitative feature vector representations of tertiary structures are found adequate. Results for benchmark sample of non-homologous proteins from SCOP database are presented. Importance of this work as compared to homology modeling and best-known quantitative approaches is highlighted.

}, keywords = {Logistic regression, Principal component analysis, Protein structural classes, Quantitative features of tertiary folds, SCOP database}, issn = {1610-2940}, doi = {10.1007/s00894-011-1223-0}, author = {Joshi, Rajani R. and Panigrahi, Priyabrata R. and Patil, Reshma N.} } @article { ISI:000325943800011, title = {Dimethyl [(2R,3R,5S)-5-phenylmorpholine-2,3-diyl]diacetate as a designer substrate in the syntheses of important heterocyclic scaffolds}, journal = {Asian Journal of Organic Chemistry}, volume = {1}, number = {1}, year = {2012}, month = {SEP}, pages = {65-70}, publisher = {WILEY-V C H VERLAG GMBH}, address = {BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY}, abstract = {

Designed scaffold dimethyl [(2R,3R,5S)-5-phenylmorpholine-2,3-diyl]diacetate was synthesized in optically pure form by photoinduced one-electron reductive beta-activation of an alpha,beta-unsaturated carbonyl moiety for stereoselective C-C bond formation. Use of the morpholine derivative as a {\textquoteleft}{\textquoteleft}chemical multitalent{\textquoteright}{\textquoteright} is demonstrated by its easy transformation to valuable heterocyclic building blocks such as methyl [(2R,3S)-3-hydroxy-5-oxopyrrolidin-2-yl]acetate, methyl [(2R,3S)-3-amino-5-oxotetrahydrofuran-2-yl]acetate, (3R,4S)-4-aminohexane-1,3,6-triol, and 2-[(2R,3S)-3-aminotetrahydrofuran-2-yl]ethanol.

}, keywords = {Amino alcohols, butyrolactams, butyrolactones, morpholines, photoinduced electron transfer reactions}, issn = {2193-5807}, doi = {10.1002/ajoc.201200033}, author = {Pandey, Ganesh and Gaikwad, Amrut L. and Gadre, Smita R.} } @article { ISI:000309786400075, title = {Discovering bisdemethoxycurcumin from curcuma longa rhizome as a potent small molecule inhibitor of human pancreatic alpha-amylase, a target for type-2 diabetes}, journal = {Food Chemistry}, volume = {135}, number = {4}, year = {2012}, month = {DEC}, pages = {2638-2642}, publisher = {ELSEVIER SCI LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND}, abstract = {

Curcuma longa rhizome is used extensively in culinary preparations in Far East and South-East Asia. Health benefits of curcuminoids from C. longa as antioxidants, anti-cancer and anti-inflammatory molecules have been well documented. We report here for the first time that Bisdemethoxycurcumin (BDMC) from C. longa, acts as an inhibitor to inactivate human pancreatic alpha-amylase, a therapeutic target for oral hypoglycemic agents in type-2 diabetes. Bioactivity guided isolation of rhizome isopropanol extract led to the identification by HPLC and NMR of BDMC as a lead small molecule inhibitor of porcine and human pancreatic alpha-amylase with an IC50 value of 0.026 and 0.025 mM, respectively. Kinetic analysis revealed that using starch as the substrate, HPA exhibited an uncompetitive mode of inhibition with an apparent K-i of 3.0 mu M. The study gains importance as BDMC could be a good drug candidate in development of new inhibitors of HPA and of functional foods for controlling starch digestion in order to reduce post-prandial hyperglycemia. (C) 2012 Elsevier Ltd. All rights reserved.

}, keywords = {BDMC, Curcuma longa, Human pancreatic amylase, kinetics, Type-2 diabetes}, issn = {0308-8146}, doi = {10.1016/j.foodchem.2012.06.110}, author = {Ponnusamy, Sudha and Smita S. Zinjarde and Bhargava, Shobha and Rajamohanan, P. R. and RaviKumar, Ameeta} } @article { ISI:000306674200026, title = {Disordered brownmillerite Ba2InCeO5+delta with enhanced oxygen reduction activity}, journal = {Chemistry of Materials}, volume = {24}, number = {14}, year = {2012}, month = {JUL}, pages = {2823-2828}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

A disordered brownmillerite, Ba2InCeO5+delta, with slight tetragonal distortion from ideal cubic perovskite is synthesized and its oxygen reduction reactivity tested. The material displayed oxygen reduction behavior in alkaline solution comparable to that of standard 40 wt \% Pt/C catalyst and attractive activity characteristics which renders it a potential system for low temperature fuel cell applications.

}, keywords = {brownmillerite, fuel cell, oxygen reduction reaction, Rietveld refinement}, issn = {0897-4756}, doi = {10.1021/cm301863x}, author = {Jijil, Chamundi P. and Unni, SreeKuttan M. and Sreekumar, Kurungot and Devi, R. Nandini} } @article { ISI:000303173800002, title = {Distinctions in early stage unwinding mechanisms of zwitterionic, capped, and neutral forms of different alpha-helical homopolymeric peptides}, journal = {Journal of Physical Chemistry B}, volume = {116}, number = {16}, year = {2012}, month = {APR}, pages = {4731-4740}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Molecular dynamics simulations of alpha-helical polyalanine, polyleucine, polylysine, and poly(glutamic acid) with different forms of terminal groups in water at 300 K showed sharp distinctions in their unwinding mechanisms. Zwitterionic, capped, and neutral forms of polyalanine, polyleucine, and polylysine have been explored to elucidate their unwinding mechanism at very early stage, e.g., initial time window. Role of water in the unwinding mechanisms of the various helices has been envisaged. Also, it is evident from our calculations that the short- and long-range nonbonded interactions among the side chains is an important factor determining the unwinding mechanisms of the various homopolymeric alpha-helices. These findings can be helpful in constructing predictive models for understanding of the unwinding of alpha-helical proteins and peptides.

}, issn = {1520-6106}, doi = {10.1021/jp301556x}, author = {Pandey, Prithvi Raj and Roy, Sudip} } @article { ISI:000299742000025, title = {Do anions influence the polarity of protic ionic liquids?}, journal = {Physical Chemistry Chemical Physics}, volume = {14}, number = {8}, year = {2012}, month = {DEC}, pages = {2754-2761}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Polarity studies in two classes of imidazolium-based protic ionic liquids (PILs) possessing [HSO4](-), [HCOO](-),[CH3COO](-) and [CH3CH2COO](-) anions were carried out using a solvatochromic method from 298.15 to 353.15 K. For 1-methylimidazolium class of PILs, ET(30) was found to be independent over the entire range of temperature, while ET(30) was noted to decrease with a rise in temperature in the case of 1-butylimidazolium class of PILs containing [CH3COO](-) and [CH3CH2COO](-) anions. The ET(30) value decreases in both the classes upon varying the anions ([HSO4](-), [HCOO](-), [CH3COO](-) and [CH3CH2COO](-)). The E-T(30) value is controlled by hydrogen bond acceptor basicity, b, and dipolarity/polarizability, pi*. The E-T(30) value for PILs varies inversely to the strength of the coulombic interaction between ions in PILs. Strong interactions between ions lead to lower E-T(30) values. Unlike the poor thermal effect on E-T(30), the Kamlet-Taft parameters i.e. alpha, beta and pi* have pronounced thermal effect in the imidazolium-based PILs. Variation in the Kamlet-Taft parameters is controlled by the stabilization of ions and the degree of proton transfer from Bronsted acid to Bronsted base.

}, issn = {1463-9076}, doi = {10.1039/c2cp23256a}, author = {Shukla, Shashi Kant and Khupse, Nageshwar D. and Kumar, Anil} } @article { ISI:000299404900016, title = {Dodecatungstophosphoric acid supported on acidic clay catalyst for disproportionation of ethylbenzene in the presence of C-8 aromatics}, journal = {Industrial \& Engineering Chemistry Research}, volume = {51}, number = {3}, year = {2012}, month = {JAN}, pages = {1209-1217}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Vapor-phase disproportionation of ethylbenzene (EB) to diethylbenzene (DEB) in a single step is industrially relevant. Diethylbenzene is an important raw material for the conversion of divinylbenzene monomer. Conventionally, it is prepared from diacetophenone by reduction. It is also prepared by vapor-phase alkylation of ethylbenzene with ethylene/ethanol using zeolitic catalysts. In the current work, the efficacy of dodecatungstophosphoric acid (DTPA) supported on acid-treated clay has been evaluated in the disproportionation of ethylbenzene. A 20\% (w/w) DTPA/K-10 clay catalyst was found to be efficient and robust. An industrial feed having different compositions of ethylbenzene and xylene isomers was used for the experimentation. Hence, they were expected to hinder the movement of reactant molecules on the catalyst surface. It was observed that irrespective of feed composition the concentration of the xylene isomers was intact in the product. There was no other byproduct formation like p-ethylrnethylbenzene. Optimization of process parameters is presented. The effect of varying the concentration of aromatic compounds in the feed on ethylbenzene conversion and product distribution over the plain clay (K-10) and heteropolyacid-loaded clay catalyst have been discussed. The effect of catalyst bed length to inner diameter of reactor (L/D) ratio on the ethylbenzene conversion and selective formation of p-diethylbenzene (p-DEB) are also discussed.

}, issn = {0888-5885}, doi = {10.1021/ie202298e}, author = {Bokade, Vijay V. and Yadav, Ganapati D.} } @article { ISI:000309333600007, title = {Downstream processing of extracellular phytase from aspergillus niger: chromatography process vs. aqueous two phase extraction for its simultaneous partitioning and purification}, journal = {Process Biochemistry}, volume = {47}, number = {7}, year = {2012}, month = {JUL}, pages = {1066-1072}, publisher = {ELSEVIER SCI LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND}, abstract = {

The application of single step aqueous two-phase extraction (ATPE) for the downstream processing of phytase from Aspergillus niger NCIM 563, produced under solid state fermentation, has been studied and compared with the traditional multi-step procedure involving salt precipitation and column chromatography. High phytase recovery (98.5\%) within a short time (3 h) and improved thermostability was attained by ATPE in comparison to 20\% recovery in 96 h by chromatography process.The ATPE method, therefore, seems to be an interesting alternative for simultaneous partitioning and purification of phytase. The influence of system parameters; such as, phase forming salts, polymer molecular weight and system pH on the partitioning behavior of phytase was evaluated. The ATPE system consisting of combination of polyethylene glycol (PEG) 6000 and 8000(10.5\%) and sodium citrate (20.5\%) resulted in one-sided partitioning of phytase in bottom phase with a purification factor of 2.5. This is the first report on phytase purification using liquid-liquid extraction and the results are likely to be beneficial in the poultry feed industry. (c) 2012 Elsevier Ltd. All rights reserved.

}, keywords = {Aspergillus niger, liquid-liquid extraction, Phytase, Polyethylene glycol, Purification}, issn = {1359-5113}, doi = {10.1016/j.procbio.2012.03.012}, author = {Bhavsar, Kavita P. and Kumar, V. Ravi and Khire, Jayant Malhar} } @article { ISI:000312147400004, title = {Dye sensitized solar cell (DSSC) by a novel fully room temperature process: a solar paint for smart windows and flexible substrates}, journal = {RSC Advances}, volume = {2}, number = {31}, year = {2012}, month = {MAR}, pages = {11645-11649}, publisher = {ROYAL SOC CHEMISTRY}, type = {Article}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

We report the development of a titania-nanoparticle-based solar paint which gives a conversion efficiency of 3.6\% on FTO/glass substrates under fully room temperature processing. The paint cures quickly saving time in the cell fabrication process. Even on a flexible ITO/PET substrate efficiency of 2.4\% was achieved. We present and analyze the results of described materials and device property characterizations.

}, issn = {2046-2069}, doi = {10.1039/c2ra22182a}, author = {Agarkar, Shruti A. and Dhas, Vivek V. and Muduli, Subas and Ogale, Satishchandra B.} } @article { ISI:000302017500007, title = {Dynamic proteome in enigmatic preeclampsia: an account of molecular mechanisms and biomarker discovery}, journal = {Proteomics Clinical Applications}, volume = {6}, number = {1-2}, year = {2012}, month = {JAN}, pages = {79-90}, publisher = {WILEY-V C H VERLAG GMBH}, address = {POSTFACH 101161, 69451 WEINHEIM, GERMANY}, abstract = {

The coevolution of genomics and proteomics has led to advancements in the field of diagnosis and molecular mechanisms of disease. Proteomics is now stepping into the field of obstetrics, where early diagnosis of pregnancy complication such as preeclampsia (PE) is imperative. PE is a multifactorial disease characterized by hypertension with proteinuria, which is a leading cause of maternal and neonatal morbidity and mortality occurring in 5-7\% of pregnancies worldwide. This review discusses the probable molecular mechanisms that lead to PE and summarizes the proteomics research carried out in understanding the pathogenicity of PE, and for identifying the candidate biomarker for diagnosis of the disease.

}, keywords = {Hypertension, Oxidative stress, Pregnancy complication, Proteinuria}, issn = {1862-8346}, doi = {10.1002/prca.201100089}, author = {Mary, Sheon and Patil, Gouri V. and Kulkarni, Asmita V. and Kulkarni, Mahesh J. and Joshi, Sadhana R. and Mehendale, Savita S. and Giri, Ashok P.} } @article { ISI:000323644600046, title = {Defluoridation of drinking water using pural (R) MG-20 mixed hydroxide adsorbent}, journal = {Water Air and Soil Pollution}, volume = {224}, number = {9}, year = {2013}, month = {SEP}, pages = {1727}, publisher = {SPRINGER}, address = {VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS}, abstract = {

The potential ofmixed alumina-magnesia hydroxide adsorbent (PURAL (R) MG-20) for defluoridation of drinking water using batch and continuous mode of operations has been reported in the present article. Systematic adsorption experiments were carried out to elucidate the effects of different process parameters such as adsorbent dose, initial fluoride concentration, pH of the solution and effect of other ions (usually present in groundwater). These studies were aimed to understand the adsorption behaviour of the PURAL (R) MG-20 adsorbents. Fluoride adsorption by PURAL (R) MG-20 sorbent was found pH dependent. Maximum fluoride removal efficiency was observed in the range of pH 5-7. Langmuir isotherm described the data better than Freundlich and Temkin isotherm models and the adsorption capacity was found to be 5.62 mg g(-1) at initial fluoride concentration of 5.13 mg L-1, pH 7 and contact time 24 h. The kinetic result shows that the fluoride sorption follows pseudo-second-order kinetics. Column breakthrough studies were performed to test the performance of the adsorbent media at continuous mode of operation. Thus, it can be concluded that PURAL (R) MG-20 adsorbent can be used directly for field applications since it shows high fluoride uptake capacity under simulated drinking water conditions and it is also commercially available.

}, keywords = {Breakthrough studies, Defluoridation of drinking water, Kinetic modelling, Mixed hydroxide adsorbent}, issn = {0049-6979}, doi = {10.1007/s11270-013-1727-6}, author = {Patankar, Gaurang V. and Tambe, Amruta S. and Kulkarni, Bhaskar D. and Malyshew, Alexander and Kamble, Sanjay P.} } @article { ISI:000325676500006, title = {Dehydration of fructose to 5-hydroxymethyl furfural over ordered AlSBA-15 catalysts}, journal = {Microporous and Mesoporous Materials}, volume = {181}, year = {2013}, month = {NOV}, pages = {38-46}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

5-Hydroxymethyl furfural is an important platform chemical. It is successfully synthesized from renewable carbohydrates using mesoporous AlSBA-15 catalysts under biphasic conditions. Fine tuning of the catalyst acidity is important to drive the reaction to give good yields of furan compound. Al-SBA-15 catalysts with different Si/Al ratios were prepared and characterized by XRD, Al-27 MASNMR, SEM, TEM, N-2 sorption, ICP-OES and TPD of ammonia. Results show that part of aluminium is substituted into tetrahedral positions. The catalyst with lower acid site density but medium to strong acid strength favours selective formation of HMF. Under the optimized conditions, HMF selectivity was as high as 88\% at 59 mol\% conversion of fructose. Leaching of part of aluminium occurs under hydrothermal conditions, if solvent mixtures containing water are used, while activity can be retained if DMSO is used as solvent. (c) 2013 Elsevier Inc. All rights reserved.

}, keywords = {Acidity, AlSBA-15, dehydration, fructose, Hydroxymethyl furfural}, issn = {1387-1811}, doi = {10.1016/j.micromeso.2013.07.015}, author = {Lucas, Nishita and Kokate, Ganesh and Nagpure, Atul and Chilukuri, Satyanarayana V.} } @article { ISI:000327803900050, title = {Dehydrogenation of cyclohexanol over Cu/Al2O3 catalysts prepared with different precipitating agents}, journal = {Applied Catalysis A-General}, volume = {467}, year = {2013}, month = {OCT}, pages = {421-429}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Dehydrogenation of cyclohexanol over Cu/Al2O3 catalysts (molar Cu:Al = 1:1) prepared by reduction of mixed oxide precursors synthesized using different precipitating agents viz, potassium carbonate, tetraalkyl ammonium hydroxides (TAAOHs) and urea was investigated. In order to assess the efficacy of TAAOH further, the chain length of tetraalkyl ammonium cations was also varied and the resulted catalysts were evaluated for their catalytic performance. The catalysts were characterized by powder X-ray diffraction, low temperature nitrogen adsorption, temperature programmed desorption of ammonia and UV-visible diffuse reflectance spectroscopy. The dependence of the catalyst performance on the precipitating agent employed during its synthesis has been clearly demonstrated. The use of TAAOH as precipitating agent led to the formation of a catalyst with better catalytic activity than those prepared using potassium carbonate and urea. Further improvement in the catalytic performance was observed when TAAOH with longer alkyl chain ammonium cation was used. The optimum catalyst prepared by reduction of mixed oxide precursor synthesized using tetrapropyl ammonium hydroxide as precipitating agent, showed highest cyclohexanol conversion (81.5\%) and cyclohexanone selectivity (79.6\%) at 250 degrees C on account of higher Cu+/Cu-0 ratio, well dispersed copper, higher surface area and lower total acidity with higher contribution of sites with moderate strength. (C) 2013 Elsevier B.V. All rights reserved.

}, keywords = {Characterization, Cu/Al2O3, Cyclohexanol dehydrogenation, Precipitating agent, Tetraalkyl ammonium hydroxide}, issn = {0926-860X}, doi = {10.1016/j.apcata.2013.07.063}, author = {Tangale, Nilesh P. and Niphadkar, Prashant S. and Deshpande, Shilpa S. and Joshi, Praphulla N.} } @article { ISI:000315707600041, title = {Design and performance aspects of a custom-built ambient pressure photoelectron spectrometer toward bridging the pressure gap: oxidation of Cu, Ag, and Au surfaces at 1 mbar O-2 pressure}, journal = {Journal of Physical Chemistry C}, volume = {117}, number = {9}, year = {2013}, month = {MAR}, pages = {4717-4726}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

The critical features of a custom-built laboratory version ambient pressure photoelectron spectrometer (Lab-APPES) are presented. A double front cone differential pumping arrangement and an aperture free design employed in the electrostatic lens regime improve the data collection and data quality. In contrast to the conventional X-ray photoelectron spectrometers (XPS) operating at ultrahigh vacuum (UHV), it is possible to explore the electronic structure of solid surfaces under working conditions or closer to working conditions with Lab-APPES. Especially surface-dependent phenomena can be explored up to 1 mbar pressure and up to 873 K by conventional heating methods and at least up to 1273 K by a laser heating method. Simultaneous XPS and reaction kinetic measurements on solid surfaces make the Lab-APPES an important tool to measure the dynamic electronic structure changes on material surfaces under reaction conditions. The interaction of O-2 with polycrystalline foils of Cu, Ag, and Au from UHV to 1 mbar and up to 773 K has been studied.

}, issn = {1932-7447}, doi = {10.1021/jp312706s}, author = {Roy, Kanak and Vinod, C. P. and Gopinath, Chinnakonda S.} } @article { ISI:000329137400081, title = {Design of a high performance thin all-solid-state supercapacitor mimicking the active interface of its liquid-state counterpart}, journal = {ACS Applied Materials \& Interfaces}, volume = {5}, number = {24}, year = {2013}, month = {DEC}, pages = {13397-13404}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Here we report an all-solid-state supercapacitor (ASSP) which closely mimics the electrode-electrolyte interface of its liquid-state counterpart by impregnating polyaniline (PANO-coated carbon paper with polyvinyl alcohol-H2SO4 (PVA-H2SO4) gel/plasticized polymer electrolyte. The well penetrated PVA-H2SO4 network along the porous carbon matrix essentially enhanced the electrode-electrolyte interface of the resulting device with a very low equivalent series resistance (ESR) of 1 Omega/cm(2) and established an interfacial structure very similar to a liquid electrolyte. The designed interface of the device was confirmed by cross-sectional elemental mapping and scanning electron microscopy (SEM) images. The PANI in the device displayed a specific capacitance of 647 F/g with an areal capacitance of 1 F/cm(2) at 0.5 A/g and a capacitance retention of 62\% at 20 A/g. The above values are the highest among those reported for any solid-state-supercapacitor. The whole device, including the electrolyte, shows a capacitance of 12 F/g with a significantly low leakage current of 16 mu A(2). Apart from this, the device showed excellent stability for 10000 cycles with a coulombic efficiency of 100\%. Energy density of the PANI in the device is 14.3 Wh/kg.

}, keywords = {all-solid-state, cyclic voltametry, impedance analysis, polyaniline, polyvinyl alcohol, supercapacitor}, issn = {1944-8244}, doi = {10.1021/am404320e}, author = {Anothumakkool, Bihag and Torris, Arun A. T. and Bhange, Siddheshwar N. and Unni, SreeKuttan M. and Badiger, Manohar V. and Kurungot, Sreekumar} } @article { ISI:000328153400006, title = {Design of decanter in heterogeneous azeotropic distillation column by minimizing Gibbs free energy}, journal = {Asia-Pacific Journal of Chemical Engineering}, volume = {8}, number = {6}, year = {2013}, month = {NOV}, pages = {843-848}, publisher = {WILEY-BLACKWELL}, address = {111 RIVER ST, HOBOKEN 07030-5774, NJ USA}, abstract = {

In this paper, liquid-liquid equilibrium in decanter of heterogeneous azeotropic distillation is solved by minimizing Gibbs free energy, by using global optimization technique. The azeotropic distillation column is modeled by solving material balance, equilibrium and summation equations, and repulsive particle swarm optimization (RPSO), a stochastic global optimization formalism, is employed to predict stable steady state solution in decanter. To verify the performance of the RPSO algorithm, it is compared with equation solving method for liquid-liquid equilibria by considering two azeotropic systems, namely (1) benzene-ethanol-water and (2) furfural-water. The proposed methodology shows feasibility of the RPSO algorithm in predicting liquid-liquid equilibrium in decanter of heterogeneous azeotropic distillation. (c) 2013 Curtin University of Technology and John Wiley \& Sons, Ltd.

}, keywords = {decanter, Gibbs free energy, heterogeneous azeotropic distillation, liquid-liquid equilibrium, Optimization, repulsive particle swarm optimization method}, issn = {1932-2135}, doi = {10.1002/apj.1728}, author = {Rahman, Imran and Ubaidullah, S. and Das, Anwesh Kr.} } @article { ISI:000324465000030, title = {Design, synthesis, evaluation and thermodynamics of 1-substituted pyridylimidazo[1,5-a]pyridine derivatives as cysteine protease inhibitors}, journal = {Plos One}, volume = {8}, number = {8}, year = {2013}, month = {AUG}, pages = {e69982}, publisher = {PUBLIC LIBRARY SCIENCE}, address = {1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA}, abstract = {

Targeting papain family cysteine proteases is one of the novel strategies in the development of chemotherapy for a number of diseases. Novel cysteine protease inhibitors derived from 1-pyridylimidazo[1,5-a]pyridine representing pharmacologically important class of compounds are being reported here for the first time. The derivatives were initially designed and screened in silico by molecular docking studies against papain to explore the possible mode of action. The molecular interaction between the compounds and cysteine protease (papain) was found to be very similar to the interactions observed with the respective epoxide inhibitor (E-64c) of papain. Subsequently, compounds were synthesized to validate their efficacy in wet lab experiments. When characterized kinetically, these compounds show their K-i and IC50 values in the range of 13.75 to 99.30 mu M and 13.40 to 96.50 mu M, respectively. The thermodynamics studies suggest their binding with papain hydrophobically and entropically driven. These inhibitors also inhibit the growth of clinically important different types of Gram positive and Gram negative bacteria having MIC50 values in the range of 0.6-1.4 mu g/ml. Based on Lipinski{\textquoteright}s rule of Five, we also propose these compounds as potent antibacterial prodrugs. The most active antibacterial compound was found to be 1-(2-pyridyl)-3-(2-hydroxyphenyl)imidazo[1,5-a]pyridine (3a).

}, issn = {1932-6203}, doi = {10.1371/journal.pone.0069982}, author = {Khan, Mohd Sajid and Baig, Mohd Hassan and Ahmad, Saheem and Siddiqui, Shapi Ahmad and Srivastava, Ashwini Kumar and Srinivasan, Kumar Venkatraman and Ansari, Irfan A.} } @article { ISI:000319417100005, title = {Design, synthesis, structural characterization by IR, 1H, 13C, 15N, 2D-NMR, X-ray diffraction and evaluation of a new class of phenylaminoacetic acid benzylidene hydrazines as pfENR inhibitors}, journal = {Chemical Biology \& Drug Design}, volume = {81}, number = {6}, year = {2013}, month = {JUN}, pages = {715-729}, publisher = {WILEY-BLACKWELL}, address = {111 RIVER ST, HOBOKEN 07030-5774, NJ USA}, abstract = {

Recent studies have revealed that plasmodial enoyl-ACP reductase (pfENR, FabI), one of the crucial enzymes in the plasmodial type II fatty acid synthesis II (FAS II) pathway, is a promising target for liver stage malaria infections. Hence, pfENR inhibitors have the potential to be used as causal malarial prophylactic agents. In this study, we report the design, synthesis, structural characterization and evaluation of a new class of pfENR inhibitors. The search for inhibitors began with a virtual screen of the iResearch database by molecular docking. Hits obtained from the virtual screen were ranked according to their Glide score. One hit was selected as a lead and modified to improve its binding to pfENR; from this, a series of phenylamino acetic acid benzylidene hydrazides were designed and synthesized. These molecules were thoroughly characterized by IR, 1H, 13C, 15N, 2D-NMR (COSY, NOESY, 1H-13C, 1H-15N HSQC and HMBC), and X-ray diffraction. NMR studies revealed the existence of conformational/configurational isomers around the amide and imine functionalities. The major species in DMSO solution is the E, E form, which is in dynamic equilibrium with the Z, E isomer. In the solid state, the molecule has a completely extended conformation and forms helical structures that are stabilized by strong hydrogen bond interactions, forming a helical structure stabilized by N-H...O interactions, a feature unique to this class of compounds. Furthermore, detailed investigation of the NMR spectra indicated the presence of a minor impurity in most compounds. The structure of this impurity was deduced as an imidazoline-4-one derivative based on 1H-13C and 1H-15H HMBC spectra and was confirmed from the NOESY spectra. The molecules were screened for in vitro activity against recombinant pfENR enzyme by a spectrophotometric assay. Four molecules, viz. 17, 7, 10, and 12 were found to be active at 7, 8, 10, and 12m concentration, respectively, showing promising pfENR inhibitory potential. A classification model was derived based on a binary QSAR approach termed recursive partitioning (RP) to highlight structural characteristics that could be tuned to improve activity.

}, keywords = {ADMET, docking, enoyl-ACP reductase, FabI, hydrogen bonding, NMR, phenylaminoacetic acid benzylidene hydrazine, Plasmodium falciparum, Plasmodium falciparum enoyl-ACP reductase, QSAR, recursive partitioning, X-ray diffraction}, issn = {1747-0277}, doi = {10.1111/cbdd.12118}, author = {Samal, Ramanuj P. and Khedkar, Vijay M. and Pissurlenkar, Raghuvir R. S. and Bwalya, Angela Gono and Tasdemir, Deniz and Joshi, Ramesh A. and Rajamohanan, P. R. and Puranik, Vedavati G. and Coutinho, Evans C.} } @article { ISI:000325194900021, title = {Designing a thiol specific fluorescent probe for possible use as a reagent for intracellular detection and estimation in blood serum: kinetic analysis to probe the role of intramolecular hydrogen bonding}, journal = {Organic \& Biomolecular Chemistry}, volume = {11}, number = {38}, year = {2013}, month = {OCT}, pages = {6604-6614}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

A new and simple chemodosimetric probe L-1 is utilized for the selective detection of biothiols in the presence of other relevant amino acids under physiological conditions (pH = 7.4). This eventually led to a turn-off luminescence response due to an effective photoinduced electron transfer based signaling mechanism. A comparison of the results of the fluorescence kinetic analysis and H-1 NMR studies of the reaction between thiol and L-1 or the analogous compound L-2 revealed the role of intramolecular hydrogen bonding in activating the imine functionality towards nucleophilic addition. Such an example is not common in contemporary literature. Conventional MTT assay studies revealed that this probe (L-1) has low cytotoxicity. Results of the cell imaging studies revealed that this probe was cell membrane permeable and could detect the intracellular distribution of biothiols within living HeLa cells. Furthermore, our studies with human blood plasma demonstrated the possibility of using this reagent for the quantitative optical detection of total biothiols in biological fluid. Such an example for the detection of biothiols in real biological samples is rare in the contemporary literature. These results clearly demonstrate the possibility of using this reagent in medicinal biology and diagnostic applications.

}, issn = {1477-0520}, doi = {10.1039/c3ob41284a}, author = {Das, Priyadip and Mandal, Amal Kumar and Reddy, Upendar G. and Baidya, Mithu and Ghosh, Sudip K. and Das, Amitava} } @article { ISI:000320275600007, title = {Desymmetrization approach to the enantiopure syn/anti-1,5-diols via hydrolytic kinetic resolution (hkr) of functionalized meso-bis-epoxides: further elaboration to syn/syn-1,3,5-triols and application to the formal synthesis of cryptocarya diacetate}, journal = {Advanced Synthesis \& Catalysis}, volume = {355}, number = {9}, year = {2013}, month = {JUN}, pages = {1719-1723}, publisher = {WILEY-V C H VERLAG GMBH}, address = {BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY}, abstract = {

A new approach has been developed for the synthesis of enantiopure syn/anti-1,5-diols by desymmetrization of functionalized meso-bis-epoxides using hydrolytic kinetic resolution (HKR). The usage of this protocol was demonstrated by converting syn-1,5-diols into syn/syn-1,3,5-triols and its subseqent application to the formal synthesis of cryptocarya diacetate.

}, keywords = {bis-epoxides, cryptocarya diacetate, desymmetrization, stereoselective reduction, synthetic methods}, issn = {1615-4150}, doi = {10.1002/adsc.201300098}, author = {Kumar, Pradeep and Chowdhury, Partha Sarathi and Pandey, Menaka} } @article { ISI:000319335700004, title = {Detection and knockdown of MicroRNA-34a using thioacetamido nucleic acid}, journal = {Nucleic Acid Therapeutics}, volume = {23}, number = {3}, year = {2013}, month = {JUN}, pages = {195-202}, publisher = {MARY ANN LIEBERT INC}, address = {140 HUGUENOT STREET, 3RD FL, NEW ROCHELLE, NY 10801 USA}, abstract = {

Thioacetamido nucleic acids (TANA) contain a backbone modification of dinucleotides consisting of a 5-atom amide linker N3{\textquoteright}-COCH2-S-CH2 at thymidine or thymidine-cytidine dimer blocks. Here, the chemical synthesis of the TANA linked 5-methyl-cytidine-cytidine ((Me)cc) dimer block and its incorporation into the DNA sequence, complementary to human microRNA 34 (miR-34) is described. Further, for the first time, we demonstrate the biological applications of TANA modified oligonucleotides in detection and intracellular knockdown of a cancer related microRNA in comparison with DNA containing locked nucleic acid (LNA) and 2{\textquoteright}-O-methyl modifications. The human microRNA miR-34 is a pro-apoptotic microRNA under the transcriptional control of protein 53 (p53). It gets expressed in response to DNA damage and regulates several cell cycle and apoptosis related targets. Here, we show that the TANA modified antisense oligonucleotide binds specifically to miR-34a, allowing its detection using primer extension. We also show that, using the TANA modified antisense oligonucleotide against miR-34a, intracellular levels of miR-34 can be reduced, and consequently, the expression of its target oncogene V-myc myelocytomatosis viral related oncogene, neuroblastoma derived (MYCN) is enhanced. Further, we assessed the toxicity and serum stability of the oligonucleotide to conclude that it is suitable for detection and modulation of the vital biomarker and tumor suppressor microRNA.

}, issn = {2159-3337}, doi = {10.1089/nat.2012.0411}, author = {Soni, Kartik and Gupta, Shivani and Gokhale, Sachin S. and Dey, Rakesh and Gunjal, Anita D. and Kumar, Vaijayanti A. and Pillai, Beena} } @article {43074, title = {Development and validation of a sensitive bioanalytical method for the determination of sumatriptan in rat plasma by UPLC-MS}, journal = {International Journal of Pharmacy and Pharmaceutical Sciences}, volume = {5}, year = {2013}, month = {AUG}, pages = {78-82}, author = {Kumbhar, Amruta B. and Galgatte, Upendra C. and Warkad, Shrikant D. and Santhakumari, B.} } @article { ISI:000313812400012, title = {Development of a multifunctional catalyst for a {\textquoteleft}{\textquoteleft}relay{\textquoteright}{\textquoteright} reaction}, journal = {RSC Advances}, volume = {3}, number = {7}, year = {2013}, month = {DEC}, pages = {2186-2191}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

In the area of catalysis, nanoparticles and enzymes are two of the most important systems. By amalgamating the two, we present here proof of the concept that it is possible to prepare a multifunctional catalyst that can carry out a {\textquoteleft}{\textquoteleft}relay{\textquoteright}{\textquoteright} reaction. The catalyst consists of a surface bound enzyme on a metal(core)-silica(shell) nanoparticle architecture. Here the enzyme catalyzes the 1st reaction and the metal nanoparticles act as a catalyst for the 2nd reaction of the product from the 1st reaction. In particular, we have studied the catalytic activity of glucosidase grafted Au@mSiO(2) on 4-nitrophenyl-beta-glucopyranoside, where glucosidase will catalyse the 1st step to generate 4-nitrophenol, which acts as a substrate for the next reduction step which is catalysed by the Au nanoparticles present inside the mesoporous silica shell.

}, issn = {2046-2069}, doi = {10.1039/c2ra22829g}, author = {Ganai, Anal Kumar and Shinde, Pravin and Dhar, Basab B. and Sen Gupta, Sayam and Bhagavatula L. V. Prasad} } @article { ISI:000322943000001, title = {Diethylamine: a smart organocatalyst in eco-safe and diastereoselective synthesis of medicinally privileged 2-amino-4H-chromenes at ambient temperature}, journal = {Comptes Rendus Chimie}, volume = {16}, number = {8}, year = {2013}, month = {AUG}, pages = {689-695}, publisher = {ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER}, address = {23 RUE LINOIS, 75724 PARIS, FRANCE}, abstract = {

Diethylamine has been demonstrated to be an efficient organocatalyst in the diastereoselective synthesis of Bcl-2 protein antagonist (HA-14-1) and of its structural analogues by one-pot condensation between salicylaldehyde and three different C-H acids, viz, ethyl cyanoacetate, phenylsulfonyl acetonitrile, and malononitrile. Easy commercial availability of the catalyst at extremely low cost and avoidance of conventional work-up as well as purification procedures qualifies this scalable protocol for a {\textquoteleft}{\textquoteleft}near-ideal synthesis{\textquoteright}{\textquoteright}. (c) 2013 Academie des sciences. Published by Elsevier Masson SAS. All rights reserved.

}, keywords = {2-amino-4H-chromenes, Active methylene compounds (C-H acids), diethylamine, multicomponent reactions, organocatalyst}, issn = {1631-0748}, doi = {10.1016/j.crci.2013.02.016}, author = {Kulkarni, Makarand A. and Pandit, Kapil S. and Desai, Uday V. and Lad, Uday P. and Wadgaonkar, Prakash P.} } @article { ISI:000318443400003, title = {Differential protease activity augments polyphagy in helicoverpa armigera}, journal = {Insect Molecular Biology}, volume = {22}, number = {3}, year = {2013}, month = {JUN}, pages = {258-272}, publisher = {WILEY-BLACKWELL}, address = {111 RIVER ST, HOBOKEN 07030-5774, NJ USA}, abstract = {

Helicoverpa armigera (Lepidoptera: Noctuidae) and other polyphagous agricultural pests are extending their plant host range and emerging as serious agents in restraining crop productivity. Dynamic regulation, coupled with a diversity of digestive and detoxifying enzymes, play a crucial role in the adaptation of polyphagous insects. To investigate the functional intricacy of serine proteases in the development and polyphagy of H.armigera, we profiled the expression of eight trypsin-like and four chymotrypsin-like phylogenetically diverse mRNAs from different life stages of H.armigera reared on nutritionally distinct host plants. These analyses revealed diet- and stage-specific protease expression patterns. The trypsins expressed showed structural variations, which might result in differential substrate specificity and interaction with inhibitors. Protease profiles in the presence of inhibitors and their mass spectrometric analyses revealed insight into their differential activity. These findings emphasize the differential expression of serine proteases and their consequences for digestive physiology in promoting polyphagy in H.armigera.

}, keywords = {adaptation, chymotrypsin, Helicoverpa armigera, polyphagy, Trypsin}, issn = {0962-1075}, doi = {10.1111/imb.12018}, author = {Chikate, Yojana R. and Tamhane, V. A. and Joshi, Rakesh S. and Gupta, Vidya S. and Giri, Ashok P.} } @article { ISI:000321965700043, title = {Direct contact heat transfer via injecting volatile liquid in a hot liquid pool: generation and motion of bubbles}, journal = {Chemical Engineering Science}, volume = {100}, year = {2013}, note = {11th International Conference on Gas-Liquid and Gas-Liquid-Solid Reactor Engineering (GLS) Held in Conjunction with 9th World Congress on Chemical Engineering (WCCE) / Asian Pacific Conference on Chemical Engineering (APCChE), Seoul, SOUTH KOREA, AUG 19-22, 2013}, month = {AUG}, pages = {421-432}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

Direct contact heat transfer via injection of volatile liquid is an effective strategy for removing heat from a viscous liquid pool. The rapid evaporation effectively removes heat and the generated bubbles move quickly to the top surface. In this paper, we present an experimental and phenomenological analysis of the evaporation of a drop in a slightly miscible liquid. The phenomenon was visualized using a two-dimensional transparent experimental set-up with a single inlet at the bottom. The videos were used to estimate bubble dimensions, its rise velocity, distance from the detachment point, and fraction of vapor and the liquid phases in the evaporating drop. The initial drop size, temperature difference between the hot fluid and the low boiling solvent and the nucleation rate governed the rate of change of the drobble (combined entity of drop and bubble) diameter and its rise velocity. A phenomenological model describing transient behavior of drobble (motion and heat transfer) is developed. The transient variation in the interfacial areas for heat transfer and the projected area were found to have effect on the predictions. The model and results will also provide useful basis for extending the work towards better understanding of direct contact heat transfer in viscous systems like polymerization reactors. (C) 2013 Elsevier Ltd. All rights reserved.

}, keywords = {Bubble, Direct contact HT, Drobble, Drop, Evaporation, Slightly miscible liquids}, issn = {0009-2509}, doi = {10.1016/j.ces.2013.02.057}, author = {Kulkarni, Amol A. and Ranade, Vivek V.} } @article { ISI:000319645000009, title = {Direct synthesis of amides from amines using mesoporous Mn-SBA-12 and Mn-SBA-16 catalysts}, journal = {Catalysis Communications}, volume = {37}, year = {2013}, month = {JUL}, pages = {36-40}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Manganese incorporated SBA-12 and SBA-16 catalyze the tandem reaction of aliphatic primary amine, aerial oxygen and ammonia solution at moderate conditions producing amide in yields as high as 50 mol\%. The Mn-SBA-12 and Mn-SBA-16 catalysts with Si/Mn output molar ratio in the range 230 to 748 were prepared by the direct hydrothermal synthesis method and characterized. Weak acidity and Mn in +3 oxidation state are the key factors enable the synthesis of product amide in high yields. (C) 2013 Elsevier B.V. All rights reserved.

}, keywords = {Aerial oxidation, Amide synthesis, Benzyl amine, Manganese incorporated SBA-12 and SBA-16, Mesoporous Mn-silica catalyst}, issn = {1566-7367}, doi = {10.1016/j.catcom.2013.03.020}, author = {Kumar, Anuj and Nepak, Devadutta and Srinivas, Darbha} } @article { ISI:000315013200017, title = {Disordered mesoporous V/TiO2 system for ambient oxidation of sulfides to sulfoxides}, journal = {Applied Catalysis A-General}, volume = {452}, year = {2013}, month = {FEB}, pages = {132-138}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

High sulfide conversion and predominant sulfoxide yield has been observed with 0.1\% vanadium doped disordered mesoporous Ti1-xVxO2 material at ambient and sub ambient temperatures using environmentally green H2O2 oxidant. Ti1-xVxO2 materials were prepared by one-pot solution combustion method in less than 15 min and thoroughly characterized by X-ray diffraction, HRTEM, Raman spectra and other physicochemical techniques. Different sulfides, such as, phenylsulfide, methyl-p-tolylsulfide, ethylsulfide, thioanisole, were converted into the corresponding sulfoxide. Isolated V5+ incorporated in the TiO2 lattice is likely to be the active species for the sulfide oxidation reaction. Catalyst recycling studies indicates the robustness of the catalyst. (c) 2012 Elsevier B.V. All rights reserved.

}, keywords = {Ambient oxidation, Combustion synthesis, heterogeneous catalysis, Hydrogen peroxide, Mesoporous TiO2, Sulfoxidation, Sulfoxide}, issn = {0926-860X}, doi = {10.1016/j.apcata.2012.11.035}, author = {Negi, Sanjay Singh and Sivaranjani, Kumarsrinivasan and Singh, Anand Pal and Gopinath, Chinnakonda S.} } @article { ISI:000318001400027, title = {Diverted total syntheses of potent cell adhesion inhibitor peribysin E analogues}, journal = {Organic Letters}, volume = {15}, number = {8}, year = {2013}, month = {APR}, pages = {1894-1897}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Preliminary results from a program aimed at the creation of a focused library of analogues around the natural product peribysin E, a potent biologically active and structurally fascinating molecule, are reported. The total synthesis of (+/-)-peribysin E was accomplished using a short route. Eight new analogues of the natural compound have been accomplished by means of {\textquoteleft}{\textquoteleft}diverted total synthesis{\textquoteright}{\textquoteright} in less than 10 steps. The present effort highlights protecting-group-free total syntheses and the shortest route to access these functionally embellished hydrindanes.

}, issn = {1523-7060}, doi = {10.1021/ol400555m}, author = {Handore, Kishor L. and Reddy, D. Srinivasa} } @article { ISI:000317349300004, title = {Do protic ionic liquids and water display analogous behavior in terms of hammett acidity function?}, journal = {Chemical Physics Letters}, volume = {566}, year = {2013}, month = {APR}, pages = {12-16}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

We address an issue whether the strength of carboxylic acids in water is linear with respect to that in ionic liquids. Strength of carboxylic acids in water and different PILs using Hammett function (Ho) has revealed interesting linear correlation between the Ho function for all acids in PILs and PIL-water in spite of large structural and electronic differences. These observations suggest that different structural and electronic features of PILs and water behave analogously towards Ho. This linearity in Ho functions between PILs and PIL-water systems can be used to develop predictive method to calculate Ho values. (c) 2013 Elsevier B.V. All rights reserved.

}, issn = {0009-2614}, doi = {10.1016/j.cplett.2013.02.029}, author = {Shukla, Shashi Kant and Kumar, Anil} } @article { ISI:000326608500035, title = {Donor-acceptor random copolyesters containing perylenebisimide (PBI) and oligo(p-phenylene vinylene) (OPV) by melt condensation polymerization: energy transfer studies}, journal = {Journal of Physical Chemistry B}, volume = {117}, number = {43}, year = {2013}, month = {OCT}, pages = {13710-13722}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Novel copolyesters consisting of oligo(p-phenylene vinylene) (OPV) as donor (D) and perylenebisimide (PBI) as acceptor (A) were synthesized by melt polycondensation. Photoinduced energy transfer and photoinduced charge separation in these polyesters were studied in solution as well as in the solid state. Selective excitation of OPV moiety resulted in the energy transfer with \>90\% efficiency from OPV to PBI chromophore in the solution state. The direct excitation of PBI in the D A copolyester resulted in reduced fluorescence emission of acceptor, indicating electron transfer between the D and A moieties. The effect of distance between donor and acceptor on the energy transfer efficiency from donor to acceptor was studied. Compared to a physical mixture of D and A polyesters alone, the energy transfer was 4 times more efficient in the D A copolyester, highlighting the influence of covalently linking D and A in a single polymer chain. A strong fluorescence quenching (similar to 100\%) of both chromophores in solid state indicated an efficient photoinduced charge transfer after photoexcitation of either D or A. Thus, OPV-PBI main chain copolyester is an excellent system for the study of energy- and electron-transfer processes in organic semiconductor. Reactive blend of D/A copolyester was also prepared by the transesterification reaction between D and A alone copolyesters. The energy transfer efficiency from D to A moiety upon selective excitation of D chromophore in the D/A copolyester blend was similar to 4 times higher compared to a physical mixture of D and A alone copolyesters, which gave direct proof for the transesterification reaction in polyester/polyester reactive blending.

}, issn = {1520-6106}, doi = {10.1021/jp408355j}, author = {Nisha, S. Kumari and Asha, S. K.} } @article { ISI:000318901000001, title = {Draft genome of ochrobactrum intermedium strain M86 isolated from non-ulcer dyspeptic individual from India}, journal = {GUT Pathogens}, volume = {5}, year = {2013}, month = {APR}, pages = {7}, publisher = {BIOMED CENTRAL LTD}, address = {236 GRAYS INN RD, FLOOR 6, LONDON WC1X 8HL, ENGLAND}, abstract = {

Background: Ochrobactrum intermedium is an emerging opportunistic pathogen of humans that is closely related to members of the genus Brucella. Earlier, we reported the case of an Indian subject with non-ulcer dyspeptic symptoms whose urease positive gastric biopsy revealed the presence of Helicobacter pylori along with non-Helicobacter like bacteria, eventually cultured and identified as O. intermedium strain M86. Results: Here, we describe the unclosed draft genome of the strain M86 with a length of 5,188,688 bp and mean G+C content of 57.9\%. We have also identified many putative gene clusters that might be responsible for its persistence in the gastric mucosa. Comparative analysis of genomic features of Ochrobactrum intermedium strain M86 and Ochrobactrum intermedium LMG 3301(T) was also done. Conclusions: This paper attempts to gain whole-genome based insights into the putative gene determinants of O. intermedium for survival in the highly acidic stomach lumen environment. Identification of genes putatively involved in the various metabolic pathways may lead to a better understanding of the survival of O. intermdedium in acidic condition.

}, issn = {1757-4749}, doi = {10.1186/1757-4749-5-7}, author = {Kulkarni, Girish and Dhotre, Dhiraj and Dharne, Mahesh S. and Shetty, Sudarshan and Chowdhury, Somak and Misra, Vatsala and Misra, Sriprakash and Patole, Milind and Shouche, Yogesh} } @article {43384, title = {Drug targets and biomarker identification from computational study of human notch signaling pathway}, journal = {Clinical and Experimental Pharmacology and Physiology}, volume = {3}, year = {2013}, month = {OCT}, abstract = {Notch signaling pathway is widely implicated in controlling various cellular functions, cell fate determination, and stem cell renewal in human but aberrant activity in cancer stem cells may cause different types of cancers. Understanding the complexity of this pathway to identify important targets for cancer therapy and to suppress the pathway activity without affecting the normal functions is of utmost importance to clinical and experimental pharmacologists. For developing therapeutic strategy, non availability of detailed molecular interactions, complex regulations and cross talks with other pathways pose a serious challenge to get a coherent understanding of this pathway. This motivated us to reconstruct the largest human cell specific Notch pathway with more number of molecules and interactions available from literatures and databases. To identify probable drug targets and biomarkers for cancer prognosis, we also performed computational study of the pathway using structural and logical analysis and identified important hub proteins, cross talks and feedback mechanisms. The model simulation is validated using reported mRNA expression profile in Glioblastoma cell line and the predictions not only show significant accuracy but also able to identify the undetermined expressions. From our simulation, to identify novel combinations of drug targetable proteins and better substitute for GAMMA SECRETASE inhibition, we proposed two alternative scenarios: partial suppression of Notch target proteins by NICD1 \& HIF1A; and complete suppression by NICD1 \& MAML, in Glioblastoma cell line. This reconstructed Notch signaling pathway and the computational analysis for identifying new biomarkers and combinatory drug targets will be useful for future in-vitro and in-vivo analysis to control different cancers}, doi = {10.4172/2161-1459.1000137}, author = {Chowdhury, Saikat and Sarkar, Ram Rup} } @article { ISI:000317909500043, title = {Dual action of BPC194: a membrane active peptide killing bacterial cells}, journal = {Plos One}, volume = {8}, number = {4}, year = {2013}, month = {APR}, pages = {e61541}, publisher = {PUBLIC LIBRARY SCIENCE}, address = {1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA}, abstract = {

Membrane active peptides can perturb the lipid bilayer in several ways, such as poration and fusion of the target cell membrane, and thereby efficiently kill bacterial cells. We probe here the mechanistic basis of membrane poration and fusion caused by membrane-active, antimicrobial peptides. We show that the cyclic antimicrobial peptide, BPC194, inhibits growth of Gram-negative bacteria and ruptures the outer and inner membrane at the onset of killing, suggesting that not just poration is taking place at the cell envelope. To simplify the system and to better understand the mechanism of action, we performed Forster resonance energy transfer and cryogenic transmission electron microscopy studies in model membranes and show that the BPC194 causes fusion of vesicles. The fusogenic action is accompanied by leakage as probed by dual-color fluorescence burst analysis at a single liposome level. Atomistic molecular dynamics simulations reveal how the peptides are able to simultaneously perturb the membrane towards porated and fused states. We show that the cyclic antimicrobial peptides trigger both fusion and pore formation and that such large membrane perturbations have a similar mechanistic basis.

}, issn = {1932-6203}, doi = {10.1371/journal.pone.0061541}, author = {Moiset, Gemma and Cirac, Anna D. and Stuart, Marc C. A. and Marrink, Siewert-Jan and Sengupta, Durba and Poolman, Bert} } @article {46385, title = {Decoding the morphological diversity in two dimensional crystalline porous polymers}, journal = {Acta Crystallographica A-Foundation and Advances}, volume = {70}, year = {2014}, month = {MAY}, pages = {C552}, type = {Meeting Abstract}, keywords = {Covalent organic framework, Density functional calculations, Morphology}, issn = {2053-2733}, author = {Halder, Arjun and Banerjee, Rahul} } @article { ISI:000334902400006, title = {Defects in chemically synthesized and thermally processed ZnO nanorods: implications for active layer properties in dye-sensitized solar cells}, journal = {Inorganic Chemistry}, volume = {53}, number = {8}, year = {2014}, month = {APR}, pages = {3961-3972}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

We have carried out the effect of post annealing temperatures on the performance of solution-grown ZnO rods as photoanodes in dye-sensitized solar cells. Keeping our basic objective of exploring the effect of native defects on the performance of DSSC, we have synthesized ZnO rods having length in the range of 2-5 mu m by a modified sonication-induced precipitation technique. We performed extensive characterization on the samples annealed at various temperatures and confirmed that annealing at 300 degrees C results in ZnO rods with minimum native defects that have been identified as doubly ionized oxygen vacancies. The electron paramagnetic resonance measurements on the samples, on the other hand, confirmed the presence of shallow donors in the low temperature annealed samples. We also carried out electrochemical impedance measurements to understand the transport properties at different interfaces in the solar cell assembly. We could conclude that solution-processed ZnO rods annealed at 300 degrees C are better suited for fabricating DSSC with improved efficiency (1.57\%), current density (5.11 mA/cm(2)), and fill factor (45.29\%). On the basis of our results, we were able to establish a close connection between the defects in the metal oxide electron transporting nano system and the DSSC performance.

}, issn = {0020-1669}, doi = {10.1021/ic500279q}, author = {Das, Partha Pratim and Agarkar, Shruti A. and Mukhopadhyay, Soumita and Manju, Unnikrishnan and Ogale, Satishchandra B. and Devi, P. Sujatha} } @article { ISI:000339692700028, title = {Defluoridation using biomimetically synthesized nano zirconium chitosan composite: kinetic and equilibrium studies}, journal = {Journal of Hazardous Materials}, volume = {276}, year = {2014}, month = {JUL}, pages = {232-240}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

{The present study reports a novel approach for synthesis of Zr nanoparticles using aqueous extract of Aloe vera. Resulting nanoparticles were embedded into chitosan biopolymer and termed as CNZr composite. The composite was subjected to detailed adsorption studies for removal of fluoride from aqueous solution. The synthesized Zr nanoparticles showed UV-vis absorption peak at 420 nm. TEM result showed the formation of polydispersed, nanoparticles ranging from 18 nm to 42 nm. SAED and XRD analysis suggested an fcc (face centered cubic) Zr crystallites. EDAX analysis suggested that Zr was an integral component of synthesized nanoparticles. FT-IR study indicated that functional group like -NH

}, keywords = {Aloe vera, Chitosan, FT-IR spectroscopy, Sorption, Zirconium nanoparticles}, issn = {0304-3894}, doi = {10.1016/j.jhazmat.2014.05.038}, author = {Prasad, Kumar Suranjit and Amin, Yesha and Selvaraj, Kaliaperumal} } @article { ISI:000343958900048, title = {Design and development of POCN-pincer palladium catalysts for C-H bond arylation of azoles with aryl iodides}, journal = {Dalton Transactions}, volume = {43}, number = {42}, year = {2014}, month = {NOV}, pages = {16084-16096}, publisher = {ROYAL SOC CHEMISTRY}, type = {Article}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

{Well-defined and efficient POCN-ligated palladium complexes have been developed for the direct C H bond arylation of azoles with aryl iodides. The phosphinite-amine pincer ligands 1-(R2PO)-C6H4-3-((CH2NPr2)-Pr-i) 1R2POCNIPr2-H; R = {\textquoteleft}Pr (1a)

}, issn = {1477-9226}, doi = {10.1039/c4dt01547a}, author = {Khake, Shrikant M. and Soni, Vineeta and Gonnade, Rajesh G. and Punji, Benudhar} } @proceedings {43316, title = {Design and engineering of organic molecules for customizable terahertz tags}, volume = {8985}, year = {2014}, month = {FEB}, pages = {Article Number: UNSP 89850P}, publisher = {SPIE-Int Soc Optical Engineering, 1000 20th ST, PO Box 10, Bellingham, WA 98227-0010 USA}, address = {San Francisco, CA}, abstract = {

Terahertz (THz) frequency band lies between the microwave and infrared region of the electromagnetic spectrum. Molecules having strong resonances in this frequency range are ideal for realizing "Terahertz tags" which can be easily incorporated into various materials. THz spectroscopy of molecules, especially at frequencies below 10 THz, provides valuable information on the low frequency vibrational modes, viz. intermolecular vibrational modes, hydrogen bond stretching, torsional vibrations in several chemical and biological compounds. So far there have been very few attempts to engineer molecules which can demonstrate customizable resonances in the THz frequency region. In this paper, Diamidopyridine (DAP) based molecules are used as a model system to demonstrate engineering of THz resonances (\< 10 THz) by fine-tuning the molecular mass and bond strengths. Density Functional Theory (DFT) simulations have been carried out to explain the origin of THz resonances and factors contributing to the shift in resonances due to the addition of various functional groups. The design approach presented here can be easily extended to engineer various organic molecules suitable for THz tags application.

}, doi = {10.1117/12.2041194}, author = {Ray, Shaumik and Dash, Jyotirmayee and Nallappan, Kathirvel and Kaware, Vaibhav and Basutkar, Nitin and Ambade, Ashootosh and Joshi, Kavita and Pesala, Bala} } @article {46400, title = {Design and synthesis of 3D porous diamondoid frameworks by cocrystallization}, journal = {Acta Crystallographica A-Foundation and Advances}, volume = {70}, year = {2014}, month = {MAY}, pages = {C470}, type = {Meeting Abstract}, keywords = {cocrystals, crystal engineering, Porous Organic Cages}, issn = {2053-2733}, author = {Tothadi, Srinu and Little, Marc A. and Hasell, Tom and Briggs, Michel E. and Chong, Samantha Y. and Cooper, Andrew I.} } @article { ISI:000341619500004, title = {Design of efficient metal-free organic dyes having an azacyclazine scaffold as the donor fragment for dye-sensitized solar cells}, journal = {Journal of Physical Chemistry C}, volume = {118}, number = {36}, year = {2014}, month = {SEP}, pages = {20763-20771}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

The energy conversion efficiency of dye-sensitized solar cells derived from organic dye molecules has seen immense interest recently. In this work, we report a series of organic donor molecules with enhanced energy conversion efficiency using ?-spacers and cyanoacrylic acid as an anchoring group (2-6). Density functional theory (DFT) and time-dependent DFT calculations of these molecules have been performed to examine their electronic structures and absorption spectra before and after binding to the semiconductor titanium dioxide surface. The computational results suggest that dyes 4 and 6 have a larger driving force (Delta G(inject) = -1.66 and -1.80 eV, respectively) and light-harvesting efficiency (LHE = 0.99) in the series of donor molecules studied. Thus, these dyes should possess a larger short-circuit photocurrent density (J(sc)) compared to the other examined dyes. The reported Delta G(inject) (-1.62 eV) and LHE (0.98) for compound 1, calculated with the same level of theory, were lower than those of the designed 4 and 6 dyes. Furthermore, the DFT calculations showed that the open-circuit photovoltage (V-oc) is improved with the vertical dipole moment and number of photoinjected electrons for 4 and 6. Dyes 4 and 6 are expected to exhibit high solar-energy-to-electricity conversion.

}, issn = {1932-7447}, doi = {10.1021/jp5049953}, author = {Biswas, Abul Kalam and Barik, Sunirmal and Sen, Anik and Das, Amitava and Ganguly, Bishwajit} } @article { ISI:000337149900033, title = {Design, synthesis and cytotoxicity of novel N-benzylpiperidin-4-one oximes on human cervical cancer cells}, journal = {Journal of Chemical Sciences}, volume = {126}, number = {3}, year = {2014}, month = {MAY}, pages = {861-873}, publisher = {INDIAN ACAD SCIENCES}, type = {Article}, address = {C V RAMAN AVENUE, SADASHIVANAGAR, P B \#8005, BANGALORE 560 080, INDIA}, abstract = {

A series of fifteen diversified N-benzylpiperidin-4-one oximes were synthesized and characterized by their NMR spectral data. Additionally, single-crystal XRD analysis was performed for the representative symmetrically and unsymmetrically substituted molecules. All the synthesized oximes from unsymmetrical ketones existed as E-isomer as witnessed by their NMR and XRD data. Among the synthesized target compounds that evaluated for their in vitro cytotoxicity against human cervical carcinoma (HeLa) cells, five compounds were potent with IC50 \< 17 mu M. 1-Benzyl-2,6-bis(4-isopropylphenyl)-3-methylpiperidin-4-one oxime 3c with an IC50 of 13.88 mu M was found to be the best active compound as depicted by the microscopic analysis.

}, keywords = {Cytotoxicity, HeLa cells, N-benzylpiperidin-4-one oximes, single-crystal XRD}, issn = {0974-3626}, doi = {10.1007/s12039-014-0622-z}, author = {Dindulkar, Someshwar D. and Bhatnagar, Ira and Gawade, Rupesh L. and Puranik, Vedavati G. and Kim, Se-Kwon and Anh, Dong Hyun and Parthiban, Paramasivam and Jeong, Yeon Tae} } @article { ISI:000331803800085, title = {Determination of carrier lifetime and mobility in colloidal quantum dot films via impedance spectroscopy}, journal = {Applied Physics Letters}, volume = {104}, number = {6}, year = {2014}, month = {FEB}, pages = {063504}, publisher = {AMER INST PHYSICS}, address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA}, abstract = {

Impedance Spectroscopy (IS) proves to be a powerful tool for the determination of carrier lifetime and majority carrier mobility in colloidal quantum dot films. We employ IS to determine the carrier lifetime in PbS quantum dot Schottky solar cells with Al and we verify the validity of the technique via transient photovoltage. We also present a simple approach based on an RC model that allows the determination of carrier mobility in PbS quantum dot films and we corroborate the results via comparison with space charge limited measurements. In summary, we demonstrate the potential of IS to characterize key-to-photovoltaics optoelectronic properties, carrier lifetime, and mobility, in a facile way. (C) 2014 AIP Publishing LLC.

}, issn = {0003-6951}, doi = {10.1063/1.4865089}, author = {Rath, Arup Kumar and Lasanta, Tania and Bernechea, Maria and Diedenhofen, Silke L. and Konstantatos, Gerasimos} } @article {43307, title = {Determination of optimum values of descriptors to set filters for synthetic tri-pyrrole derivatives (prodiginines) against multi drug resistant strain of plasmodium falciparum}, journal = {Current Research in Drug Discovery}, volume = {1}, year = {2014}, month = {JAN}, pages = {51-59}, abstract = {

Abstract: In the present study, we have carried out extensive non-linear Quantitative-Structure Activity Relationship (QSAR) analysis to correlate in vitro anti-malarial activity against multi drug resistant strain of Plasmodium falciparum. Forty-three synthetic prodiginines with different structural features were used for their potential antimalarial activity. Linear, bilinear, biexponential and parabolic equations were developed. These equations were compared to determine the optimum values of descriptors for very useful and easily interpretable descriptors. The optimum values of these descriptors could be helpful in finding and optimizing a good lead compound. Obtained correlations reveal that various factors like lipophilicity, molecular weight and number of bonds have non-linear relation with the anti-malarial activity. Keywords: Prodiginines, Anti-Malarial Activity, Optimum/Desirability Values, Hybrid Inverse-QSAR

}, doi = {10.3844/crddsp.2014.51.59}, author = {Masand, Vijay H. and Mahajan, Devidas T. and Pourbasheer, Eslam and Hadda, Taibi Ben and Chauhan, Harsh and Gajbhiye, Jayant M. and Alafeefy, A. M.} } @article { ISI:000345065400015, title = {Development of a novel method to grow mono-/few-layered MoS2 films and MoS2-graphene hybrid films for supercapacitor applications}, journal = {CrystEngComm}, volume = {16}, number = {47}, year = {2014}, month = {OCT}, pages = {10845-10855}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

The controlled synthesis of highly crystalline MoS2 atomic layers remains a challenge for practical applications of this emerging material. We demonstrate a facile method to synthesize crystalline mono-layered/few-layered MoS2 thin films at the liquid-liquid interface which can be suitably transferred to the substrates. The films are characterized by XRD for their crystal structure and by SEM and TEM for the morphology. MoS2 nanosheet-graphene nanosheet (MoS2-GNS) hybrid films have been developed by the application of layer-by-layer (LbL) techniques. Cyclic voltammetry and other electrochemical characterization techniques reveal that the hybrid film electrode shows a specific capacitance of 282 F g(-1) at a scan rate of 20 mV s(-1). The as-obtained hybrid electrode is robust and exhibits much improved cycle life (\>1000), retaining over 93\% of its initial capacitance as revealed by galvanostatic charge/discharge studies. The confirmation of better performance as a supercapacitor of the composite was studied by electrochemical impedance spectroscopy. These results indicate that the MoS2-GNS hybrid is a promising candidate for the electrode material in supercapacitor applications.

}, issn = {1466-8033}, doi = {10.1039/c4ce01595a}, author = {Patil, Sagar and Harle, Arti S. and Sathaye, Shivaram and Patil, Kashinath} } @article { ISI:000344448000007, title = {Development of bioconjugate from streptomyces tyrosinase and gold nanoparticles for rapid detection of phenol constituents}, journal = {Indian Journal of Experimental Biology}, volume = {52}, number = {11}, year = {2014}, month = {NOV}, pages = {1071-1081}, publisher = {NATL INST SCIENCE COMMUNICATION-NISCAIR}, type = {Article}, address = {DR K S KRISHNAN MARG, PUSA CAMPUS, NEW DELHI 110 012, INDIA}, abstract = {

Most of the phenol compounds are toxic and have been considered as hazardous pollutants. Several physicochemical and biological methods are available to detect and monitor the phenol pollutants in water and soil. In the present study, phenol constituents of winery, paper and plastic industrial effluents were successfully detected employing tyrosinase-gold nanoparticles bioconjugate. The synthesis of extracellular tyrosinase and gold nanoparticles was achieved by a single isolate of Streptomyces sp. DBZ-39. Enhanced production (369.41 IU) of tyrosinase was produced in submerged bioprocess employing response surface method with central composite design. Extracellular gold nanoparticles synthesized (12-18 nm) by Streptomyces sp. DBZ-39 were characterized with TEM, EDAX and FTIR analysis. A rapid detection (within 10 min) of phenol constituents from winery effluents was achieved by bioconjugate, when compared to tyrosinases and gold nanoparticles independently. Streptomyces tyrosinase could exhibit relatively a better performance than commercially available mushroom tyrosinase in the detection of phenol constituents. Winery effluent has shown much higher content (0.98 O.D) of phenol constituents than paper and plastic effluents based on the intensity of color and U.V absorption spectra.

}, keywords = {Bioconjugate, gold nanoparticles, Phenol detection, Streptomyces, Tyrosinase}, issn = {0019-5189}, author = {Zainab, Mazhari Bi Bi and Madhusudhan, D. N. and Raghavendra, H. and Dastager, Syed Gulam and Dayanand, Agsar} } @article {42441, title = {Diels-alder reaction of tropones with arynes: synthesis of functionalized benzobicyclo[3.2.2]nonatrienones}, journal = {Journal of Organic Chemistry}, volume = {79}, year = {2014}, month = {APR}, pages = {4757{\textendash}4762}, abstract = {

A new procedure for the mild, practical, and scalable Diels{\textendash}Alder reaction of tropones with arynes is reported. Differently substituted tropones undergo selective [4 + 2] cycloaddition with arynes generated in situ by the fluoride-induced 1,2-elimination of 2-(trimethylsilyl)aryl triflates, allowing the formation of functionalized benzobicyclo[3.2.2]nonatrienone derivatives in moderate to good yields. In addition, the photophysical properties of the cycloadducts are presented.

}, doi = {10.1021/jo500819w}, author = {Thangaraj, Manikandan and Bhojgude, Sachin Suresh and Bisht, Rajesh H. and Gonnade, Rajesh G. and Biju, Akkattu T.} } @article { ISI:000341800200002, title = {Differential antibiosis against helicoverpa armigera exerted by distinct inhibitory repeat domains of capsicum annuum proteinase inhibitors}, journal = {Phytochemistry}, volume = {101}, year = {2014}, month = {MAY}, pages = {16-22}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

Plant defensive serine proteinase inhibitors (Pis) are known to have negative impact on digestive physiology of herbivore insects and thus have a crucial role in plant protection. Here, we have assessed the efficacy and specificity of three previously characterized inhibitory repeat domain (IRD) variants from Capsicum annuum PIs viz., IRD-7, -9 and -12 against gut proteinases from Helicoverpa armigera. Comparative study of in silico binding energy revealed that IRD-9 possesses higher affinity towards H. armigera serine proteinases as compared to IRD-7 and -12. H. armigera fed on artificial diet containing 5 TIU/g of recombinant IRD proteins exhibited differential effects on larval growth, survival rate and other nutritional parameters. Major digestive gut trypsin and chymotrypsin genes were down regulated in the IRD fed larvae, while few of them were up-regulated, this indicate alterations in insect digestive physiology. The results corroborated with proteinase activity assays and zymography. These findings suggest that the sequence variations among Pis reflect in their efficacy against proteinases in vitro and in vivo, which also could be used for developing tailor-made multi-domain inhibitor gene(s). (C) 2014 Elsevier Ltd. All rights reserved.

}, keywords = {Capsicum annuum, Helicoverpa armigera, Inhibitory repeat domain, Proteases, Proteinase inhibitors}, issn = {0031-9422}, doi = {10.1016/j.phytochem.2014.01.011}, author = {Joshi, Rakesh S. and Gupta, Vidya S. and Giri, Ashok P.} } @article { ISI:000331020000004, title = {Differential transcriptional activity of SAD, FAD2 and FAD3 desaturase genes in developing seeds of linseed contributes to varietal variation in alpha-linolenic acid content}, journal = {Phytochemistry}, volume = {98}, year = {2014}, month = {FEB}, pages = {41-53}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, type = {Article}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

Linseed or flax (Linum usitatissimum L.) varieties differ markedly in their seed a-linolenic acid (ALA) levels. Fatty acid desaturases play a key role in accumulating ALA in seed. We performed fatty acid (FA) profiling of various seed developmental stages of ten Indian linseed varieties including one mutant variety. Depending on their ALA contents, these varieties were grouped under high ALA and low ALA groups. Transcript profiling of six microsomal desaturase genes (SAD1, SAD2, FAD2, FAD2-2, FAD3A and FAD3B), which act sequentially in the fatty acid desaturation pathway, was performed using real-time PCR. We observed gene specific as well as temporal expression pattern for all the desaturases and their differential expression profiles corresponded well with the variation in FA accumulation in the two groups. Our study points to efficient conversion of intermediate FAs [stearic (SA), oleic (OA) and linoleic acids (LA)] to the final product, ALA, due to efficient action of all the desaturases in high ALA group. While in the low ALA group, even though the initial conversion up to OA was efficient, later conversions up to ALA seemed to be inefficient, leading to higher accumulation of OA and LA instead of ALA. We sequenced the six desaturase genes from the ten varieties and observed that variation in the amino acid (AA) sequences of desaturases was not responsible for differential ALA accumulation, except in the mutant variety TL23 with very low (\<2\%) ALA content. In TL23, a point mutation in the FAD3A gene resulted into a premature stop codon generating a truncated protein with 291 AA. (C) 2013 Elsevier Ltd. All rights reserved.

}, keywords = {ALA, Fatty acid desaturases, Fatty acids, Flax, Gene expression, Linseed}, issn = {0031-9422}, doi = {10.1016/j.phytochem.2013.12.002}, author = {Rajwade, Ashwini V. and Kadoo, Narendra Y. and Borikar, Sanjay P. and Harsulkar, Abhay M. and Ghorpade, Prakash B. and Gupta, Vidya S.} } @article { ISI:000333730900019, title = {Dilution does the trick: role of mixed solvent evaporation in controlling nanoparticle self-assembly}, journal = {Colloids and Surfaces A-Physicochemical and Engineering Aspects}, volume = {447}, year = {2014}, month = {APR}, pages = {142-147}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

An easy and convenient way to prepare superlattices of amine capped gold nanoparticles is presented. It is clearly established that solvent evaporation significantly influences the nature of resulting superlattices and critically governs whether monolayer or multilayer superlattices are formed. More specifically, it is demonstrated that dilution of the nanoparticle dispersion with a similar solvent (but with different vapour pressure) is an expedient handle to control the nature of self-assembly. (C) 2014 Elsevier B.V. All rights reserved.

}, keywords = {Evaporation rate, gold nanoparticles, Nucleation, Self-assembly}, issn = {0927-7757}, doi = {10.1016/j.colsurfa.2014.01.070}, author = {Sahu, Puspanjali and Bhagavatula L. V. Prasad} } @article { ISI:000329579900029, title = {Dimethyl homophthalates to naphthopyrans: the total synthesis of arnottin I and the formal synthesis of (-)-arnottin II}, journal = {RSC Advances}, volume = {4}, number = {11}, year = {2014}, month = {JAN}, pages = {5531-5535}, publisher = {ROYAL SOC CHEMISTRY}, type = {Article}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

A simple and efficient 3-step synthetic protocol has been reported for dimethyl homophthalates to naphthopyrans. Starting from dimethyl 2,3-dimethoxyhomophthalate, a practical synthesis of arnottin I has been described via a base catalyzed mono-alkylation, the selective hydrolysis of an aliphatic ester moiety, two consecutive intramolecular cyclizations and an oxidative aromatization pathway with a very good overall yield. The involved intramolecular acylation followed by an associated enolative lactonization was the decisive step. The synthesis of dihydroarnottin I also completes the formal synthesis of (-)-arnottin II.

}, issn = {2046-2069}, doi = {10.1039/c3ra45312j}, author = {Jangir, Ravi and N. P. Argade} } @article { ISI:000339727800002, title = {Dimorphism and hydrocarbon metabolism in Yarrowia lipolytica var. indica}, journal = {Archives of Microbiology}, volume = {196}, number = {8}, year = {2014}, month = {AUG}, pages = {545-556}, publisher = {SPRINGER}, type = {Article}, address = {233 SPRING ST, NEW YORK, NY 10013 USA}, abstract = {

Yarrowia lipolytica is able to metabolize high Mr hydrophobic natural compounds such as fatty acids and hydrocarbons. Characteristically, strains of Y. lipolytica can grow as populations with variable proportions of yeast and filamentous forms. In the present study, we describe the dimorphic characteristics of a variant designated as Y. lipolytica var. indica isolated from petroleum contaminated sea water and the effect of cell morphology on hydrocarbon metabolism. The variant behaved as a yeast monomorphic strain, under conditions at which terrestrial Y. lipolytica strain W29 and its derived strains, grow as almost uniform populations of mycelial cells. Using organic nitrogen sources and N-acetylglucosamine as carbon source, var. indica was able to form mycelial cells, the proportion of which increased when incubated under semi-anaerobic conditions. The cell surface characteristics of var. indica and W29 were found to be different with respect to contact angle and percent hydrophobicity. For instance, percent hydrophobicity of var. indica was 89.93 +/- A 1.95 while that of W29 was 70.78 +/- A 1.1. Furthermore, while all tested strains metabolize hydrocarbons, only var. indica was able to use it as a carbon source. Yeast cells of var. indica metabolized hexadecane with higher efficiency than the mycelial form, whereas the mycelial form of the terrestrial strain metabolized the hydrocarbon more efficiently, as occurred with the mycelial monomorphic mutant AC11, compared to the yeast monomorphic mutant AC1.

}, keywords = {Hexadecane metabolism, Yarrowia lipolytica, Yeast-mycelium transition}, issn = {0302-8933}, doi = {10.1007/s00203-014-0990-2}, author = {Palande, A. S. and Kulkarni, S. V. and Leon-Ramirez, C. and Campos-Gongora, E. and Ruiz-Herrera, J. and Deshpande, Mukund V.} } @article { ISI:000341122200039, title = {Dinitrogen activation by silicon and phosphorus doped aluminum clusters}, journal = {Journal of Physical Chemistry C}, volume = {118}, number = {34}, year = {2014}, month = {AUG}, pages = {19869-19878}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

N-2 reduction is crucial for life, and very few catalysts are currently available to carry out this process at ambient temperature and pressure. In the present work, density functional theory based calculations reveal doped aluminum clusters to be highly reactive toward molecular nitrogen and hence are prospective materials for its activation at low temperatures. Calculations on silicon and phosphorus doped aluminum clusters with 5-8 atoms demonstrate an enhanced N-2 activation with respect to their pristine ground state and high energy counterparts. This increased efficiency of N-2 activation by doped ground state Al clusters is corroborated by an increment of the N N bond length, a red shift in N N bond stretching frequency, and adsorption energy (E-ad). Ab initio molecular-dynamics simulations demonstrate consequential efficiency of doped clusters toward dinitrogen activation at finite temperature. The ability of doped clusters toward activation of molecular nitrogen is site and shape sensitive. In short, this theoretical study highlights the critical role of doping foreign impurities for future endeavors in the design of cost-effective and efficient catalysts for N-2 activation at ambient temperatures. This observation may spur further studies in the field of aluminum nanocatalysis by doping silicon and phosphorus atom in aluminum clusters.

}, issn = {1932-7447}, doi = {10.1021/jp505700a}, author = {Das, Susanta and Pal, Sourav and Krishnamurty, Sailaja} } @article { ISI:000338023000039, title = {Direct allylation of in situ generated aldehyde acyl anions by synergistic NHC and palladium catalysis}, journal = {Angewandte Chemie-International Edition}, volume = {53}, number = {27}, year = {2014}, month = {JUL}, pages = {7038-7042}, publisher = {WILEY-V C H VERLAG GMBH}, type = {Article}, address = {BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY}, abstract = {

The direct regioselective allylation of in situ generated aldehyde acyl anions has been achieved by synergistic NHC and Pd catalysis. It provides an efficient access to valuable beta,gamma-unsaturated ketones under mild reaction conditions starting from easily accessible allylic carbonates and aldehydes without any preactivation. The synergistic catalysis method demonstrated herein adds a new dimension to the area of metal-mediated C allylation.

}, keywords = {aldehyde umpolung, C allylation, N-heterocyclic carbenes, Palladium, synergistic catalysis}, issn = {1433-7851}, doi = {10.1002/anie.201400623}, author = {Ahire, Milind M. and Mhaske, Santosh B.} } @article { ISI:000335947900023, title = {Disassembly of micelles in nanoscopic space to prepare concentric nanotubes with variable hydrophobic interiors}, journal = {Chemical Communications}, volume = {50}, number = {44}, year = {2014}, month = {APR}, pages = {5905-5908}, publisher = {ROYAL SOC CHEMISTRY}, type = {Article}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Nanotubes with variable hydrophobic interiors were prepared by disassembling anionic micelles in the inner walls of positive charge bearing conjugated polymer nanotubes.

}, issn = {1359-7345}, doi = {10.1039/c4cc00841c}, author = {Das, Chayanika and Krishnamoorthy, Kothandam} } @article { ISI:000342087400004, title = {Discontinuous two step flow synthesis of m-aminoacetophenone}, journal = {Green Processing and Synthesis}, volume = {3}, number = {4}, year = {2014}, month = {AUG}, pages = {279-285}, publisher = {WALTER DE GRUYTER GMBH}, type = {Article}, address = {GENTHINER STRASSE 13, D-10785 BERLIN, GERMANY}, abstract = {

The continuous flow nitration of acetophenone followed by reduction of the meta isomer has been demonstrated using simple tubular reactors. Because of ease of separation of the desired isomer from the first step, both steps are made continuous, but separately. The continuous flow nitration was carried out in a safe manner in a shorter reaction time than the conventional approach. The choice of micromixer was seen to affect the performance of the nitration reaction. The effect of different parameters on the yield of the desired product was studied. The reduction step with sodium sulfide was found to be economical and could be carried out efficiently at 70 degrees C using sodium sulfide in ethanol, using a silicone tube. Both steps were demonstrated for several hours, yielding a sufficiently large quantity (similar to 100 g) of m-aminoacetophenone at lab scale in a single day using simple tubular reactors.

}, keywords = {acetophenone, continuous flow synthesis, microreactor, nitration, reduction}, issn = {2191-9542}, doi = {10.1515/gps-2014-0043}, author = {Tibhe, Jagdish and Sharma, Yachita and Joshi, Ramesh A. and Joshi, Rohini R. and Kulkarni, Amol A.} } @article { ISI:000337637100017, title = {Disordered mesoporous TiO2-xNx+Nano-Au: an electronically integrated nanocomposite for solar H-2 generation}, journal = {ChemCatChem}, volume = {6}, number = {2}, year = {2014}, month = {FEB}, pages = {522-530}, publisher = {WILEY-V C H VERLAG GMBH}, type = {Article}, address = {BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY}, abstract = {

We report on H-2 generation by photocatalysis driven by simulated white light by electronically integrated Au nanoparticles with multifunctional, disordered mesoporous TiO2-xNx (Au-NT) nanocomposites. Solar H-2 generation (1.5 mmolh(-1)g(-1)) from aqueous methanol has been demonstrated with Au-NT nanocomposites. The water splitting activity of Au-NT is attributed to the 21.1 ps lifetime of charge carriers observed from fluorescence lifetime measurements, which indicates a high electron-injection efficiency from nano-Au to the conduction band of TiO2, and hence charge separation as well as utilization. This is directly supported by the observation of a high photoluminescence emission intensity with Au-NT that highlights the energy transfer from nano-Au to TiO2. The p-n heterojunction observed between the Au (001) and TiO2 (101) facets helps to-wards the higher charge separation and their utilization. A low mesochannel depth (\< 10 nm) associated with disordered mesoporous TiO2-xNx helps the charge carriers to move towards the surface for redox reactions and hence charge utilization. Visible-light absorption, as a result of the surface plasmon resonance of nano-Au, is observed in a broad range between 500 and 750 nm, which helps in harvesting visible-light photons. Finally, electronically integrated nano-Au with TiO2-xNx in Au-NT is evident from Raman and X-ray photoelectron spectroscopy measurements. All of these factors help to achieve a high rate of H-2 production. It is likely that a higher rate of H-2 production than that reported here is feasible by strategically locating Au clusters in porous TiO2 to generate hot spots through electronic integration.

}, keywords = {heterogeneous catalysis, Hydrogen, mesoporous materials, photochemistry, water splitting}, issn = {1867-3880}, doi = {10.1002/cctc.201300715}, author = {Sivaranjani, Kumarsrinivasan and Rajaambal, Sivaraman and Das, Tanmay and Roy, Kanak and Bhattacharyya, Somnath and Gopinath, Chinnakonda S.} } @article { ISI:000337101800021, title = {Dissolvable metallohydrogels for controlled release: evidence of a kinetic supramolecular gel phase intermediate}, journal = {Chemical Communications}, volume = {50}, number = {53}, year = {2014}, month = {MAY}, pages = {7032-7035}, publisher = {ROYAL SOC CHEMISTRY}, type = {Article}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Two metallohydrogels based on an amino acid-based ligand and Zn(II) salts were synthesized. These hydrogels show an uncommon, reversible, time-dependent transformation from the opaque to transparent state. These hydrogels also exhibit gradual dissolution in water (pH \<= 7) over time. A water-soluble stimulant, caffeine, could be in situ loaded into the hydrogels and slowly released during dissolution.

}, issn = {1359-7345}, doi = {10.1039/c4cc02771j}, author = {Saha, Subhadeep and Bachl, Jurgen and Kundu, Tanay and Diaz, David Diaz and Banerjee, Rahul} } @article { ISI:000339090400033, title = {Distinctive PdCl2-mediated transformation of Fe-based metallogels into metal-organic frameworks}, journal = {Crystal Growth \& Design}, volume = {14}, number = {7}, year = {2014}, month = {JUL}, pages = {3434-3437}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Simple, efficient conversion of viable Fe3+-based metallogels into Fe-metal-organic frameworks (MOFs) has been achieved by PdCl2-mediated gel degradation. The metallogels and the resulting MOFs have been characterized, and a probable mechanism for the event has been elucidated.

}, issn = {1528-7483}, doi = {10.1021/cg500368q}, author = {Aiyappa, Harshitha Barike and Saha, Subhadeep and Garai, Bikash and Thote, Jayshri and Kurungot, Sreekumar and Banerjee, Rahul} } @article { ISI:000341360400024, title = {Divergent total synthesis of 1,6,8a-tri-epi-castanospermine and 1-deoxy-6,8a-di-epi-castanospermine from substituted azetidin-2-one (beta-lactam), involving a cascade sequence of reactions as a key step}, journal = {Organic \& Biomolecular Chemistry}, volume = {12}, number = {37}, year = {2014}, month = {JUL}, pages = {7389-7396}, publisher = {ROYAL SOC CHEMISTRY}, type = {Article}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

A divergent, short, and novel total synthesis of 1,6,8a-tri-epi-castanospermine (7) and 1-deoxy-6,8a-di-epi-castanospermine (8) has been developed via a common precursor, 15, obtained from D-mannitol derived beta-lactam. The key step involves a one pot cascade sequence of trimethyl sulfoxonium ylide based cyclization of epoxy sulfonamide 14 via epoxide ring opening, one carbon homologation followed by intramolecular cyclization.

}, issn = {1477-0520}, doi = {10.1039/c4ob00948g}, author = {Tiwari, Dipak Kumar and Bharadwaj, Kishor Chandra and Puranik, Vedavati G. and Tiwari, Dharmendra Kumar} } @article { ISI:000363220800003, title = {Diversity oriented convergent access for collective total synthesis of bioactive multifunctional carbazole alkaloids: synthesis of carbazomycin A, carbazomycin B, hyellazole, chlorohyellazole, and clausenaline D}, journal = {Organic Letters}, volume = {16}, number = {20}, year = {2014}, month = {OCT}, pages = {5470-5473}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Facile syntheses of imperative carbazole alkaloids carbazomycin A, carbazomycin B, hyellazole, chlorohyellazole, and clausenaline D have been demonstrated starting from readily available Boc-protected 3-formylindole and dimethyl maleate. The suitably substituted aromatic rings have been designed comprising three/four significant C-C bond forming reactions. The competent Wittig reaction, selective monoalkylations, one-pot regioselective Weinreb amide formation and Boc-deprotection, well designed Grignard reactions, dehydrative intramolecular cyclizations, and Baeyer-Villiger rearrangement of aromatic aldehydes were the main features.

}, issn = {1523-7060}, doi = {10.1021/ol502721r}, author = {Markad, Shivaji B. and N. P. Argade} } @inbook {43323, title = {Docking and pharmacophore modelling for virtual screening}, booktitle = { Practical Chemoinformatics}, year = {2014}, pages = {195 - 269}, publisher = {Springer}, organization = {Springer}, chapter = {Docking and pharmacophore modeling for virtual screening}, abstract = {

Protein and ligand molecules as two separate entities appear and behave differently, but what happens when they come together and interact with each other is one of the interesting facts in modern molecular biology and molecular recognition. This interaction can be well explained with the concept of docking which in a simple way can be described as the study of how a molecule can bind to another molecule to result in a stable entity. The two binding molecules can be either a protein and a ligand or a protein and a protein. Irrespective of which two molecules are interacting, a docking process invariably includes two steps{\textemdash}conformational search through various algorithms and scoring or ranking. Even though prolific research has been carried out in this field, yet it is still a topic of current interest as there is a scope for improvement to rationalize binding interactions with biological function using docking program. This chapter focuses on how to set up and perform docking runs using freeware and commercial software. Most of the known docking protocols like induced fit docking, protein{\textendash}protein docking, and pharmacophore-based docking have been discussed. The use of pharmacophore queries as filters in virtual screening is also demonstrated using suitable examples.

}, doi = {10.1007/978-81-322-1780-0_4}, author = {Karthikeyan, Muthukumarasamy} } @article { ISI:000348622000027, title = {Domibacillus enclensis sp nov., isolated from marine sediment, and emended description of the genus domibacillus}, journal = {International Journal of Systematic and Evolutionary Microbiology}, volume = {64}, number = {12}, year = {2014}, month = {DEC}, pages = {4098-4102}, publisher = {SOC GENERAL MICROBIOLOGY}, type = {Article}, address = {MARLBOROUGH HOUSE, BASINGSTOKE RD, SPENCERS WOODS, READING RG7 1AG, BERKS, ENGLAND}, abstract = {

A novel red-pigmented bacterial strain, designated NIO-1016(T), was isolated from a sediment sample from Chorao Island, India and was investigated by a polyphasic taxonomic approach. The strain was Gram-reaction-positive, strictly aerobic, motile and catalase-positive and produced spherical to slightly ellipsoidal endospores with subterminal position on swollen sporangia. The genomic DNA G+C content was 46.9 molok. The major fatty acids were anteiso-C-15:0, anteiso-C-17:0, iSO-C-15:0 and C-16:0. The predominant quinones were MK-6 (89.3 \%) and MK-7 (8.7 \%). The polar lipids consisted of diphosphatidylglycerol, phosphatidylglycerol, and an unidentified phospholipid. meso-Diaminopimelic acid (type My) was present in the cell-wall peptidoglycan and the major whole-cell sugars were glucose and ribose. The closest phylogenetic neighbours were identified as Domibacillus robiginosus DSM 25058(T) (98.0\% similarity) and Domibacillus indicus DSM 28032(T) (97.2\% similarity), other species of the genus Bacillus displayed below 96\% similarity. Phylogenetic, physiological, biochemical and morphological differences between strain NI0-1016(T) and its closest neighbours indicate that this strain represents a novel species in the genus Domibacillus in the family Bacillaceae for which the name Domibacillus enclensis sp. nov. is proposed with the type species N10-1016(T) (=DSM 25145(T)=NCIM 5462(T)=CCTCC AB 2011121(T)).

}, issn = {1466-5026}, doi = {10.1099/s.0.068924-0}, author = {Sonalkar, Vidya V. and Mawlankar, Rahul R. and Krishnamurthi, Srinivasan and Tang, Shan-Kun and Dastager, Syed Gulam} } @article { ISI:000341409900005, title = {Donor decomposition by lewis acids in Ziegler-Natta catalyst systems: a computational investigation}, journal = {Organometallics}, volume = {33}, number = {17}, year = {2014}, month = {SEP}, pages = {4357-4367}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

The development of new donors (Lewis bases, usually containing oxygen atoms) is one of the chief areas of research in Ziegler-Natta (ZN) olefin polymerization systems. The addition of such donors has led to improvement in the activity and selectivity of ZN systems. However, in order for the donor to be effective, it has to be chemically stable and resistant to decomposition by Lewis acidic species such as AlEt3. Discussed in the current work is the chemical stability of different ester donors, including aromatic benzoate donors and the silyl ester-a promising new donor class in ZN systems. Full quantum chemical calculations with density functional theory (DFT) indicate that esters can undergo decomposition through different pathways upon interaction with species such as the AlEt3 dimer: Al2Et6. Moreover, the studies show that the active, supported titanium catalyst species can cause donor decomposition and, in fact, is likely to be the greater threat to donor decomposition than Al2Et6. This explains why the addition of excess donors can lead to the poisoning of the active site in ZN systems. We have also computationally investigated means of improving the silyl ester donors in order to make them more robust and resilient to donor decomposition by Al2Et6 and the supported active titanium species.

}, issn = {0276-7333}, doi = {10.1021/om5001259}, author = {Kumawat, Jugal and Gupta, Virendra Kumar and Vanka, Kumar} } @article {43043, title = {Data in support of large scale comparative codon usage analysis in leishmania and trypanosomatids}, journal = {Data Brief}, volume = {4}, year = {2015}, month = {JUN}, pages = {269-272}, type = {Article}, abstract = {

This data article contains data related to the article {\textquotedblleft}Comparison of codon usage bias across Leishmania and Trypanosomatids to understand mRNA secondary structure, relative protein abundance and pathway functions{\textquotedblright} by Subramanian and Sarkar [1]. The data comprises of sequence-based measures that quantify the effect of codon usage across genomes. The data thus generated represents computed values of codon usage indices like relative synonymous codon usage (RSCU), effective number of codons (ENC), and codon adaptation index (CAI), a set of single copy orthologous genes common to the 13 Trypanosomatids, and comparisons of CAI between genes of different functions. This forms a basis of comparison to infer the causes and consequences of codon usage bias in Leishmania and other Trypanosomatids.

}, doi = {10.1016/j.dib.2015.06.003}, author = {Subramanian, Abhishek and Sarkar, Ram Rup} } @article { ISI:000346006700016, title = {Decoration of CdS nanoparticles on 3D self-assembled ZnO nanorods: a single-step process with enhanced field emission behaviour}, journal = {CrystEngComm}, volume = {17}, number = {1}, year = {2015}, month = {NOV}, pages = {140-148}, publisher = {ROYAL SOC CHEMISTRY}, type = {Article}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

A well-defined CdS-ZnO heteroarchitecture has been synthesized via a facile single-step hydrothermal approach. The morphological and structural studies reveal the formation of 3D nano-architectures, in which self-assembled ZnO nanorods (diameter similar to 50 nm) are well decorated with single crystalline CdS nanoparticles (size similar to 10 nm). The CdS-ZnO heteroarchitecture exhibits a remarkable change in the optical absorption due to the surface modification of ZnO nanorods by CdS. Surprisingly, under identical reaction conditions, the global ZnS nanoparticles are selectively grown at the apex of ZnO nanorods on the Zn substrate. Furthermore, a plausible growth mechanism has been presented on the basis of experimental results. Interestingly, the CdS-ZnO heteroarchitecture shows enhanced field emission properties such as low turn-on field, high emission current density and better current stability in comparison to other ZnO-based nanostructures. The present CdS-ZnO heteroarchitecture could be extended to other potential applications, such as chemical sensors, photodetectors, optoelectronic devices, and photocatalysts.

}, issn = {1466-8033}, doi = {10.1039/c4ce01738b}, author = {Warule, Sambhaji S. and Chaudhari, Nilima S. and Shisode, Raju T. and Desa, Keith V. and Kale, Bharat B. and More, Mahendra A.} } @article { ISI:000347249500015, title = {Deinococcus enclensis sp nov., isolated from a marine sediment sample}, journal = {Antonie Van Leeuwenhoek International Journal of General and Molecular Microbiology}, volume = {107}, number = {1}, year = {2015}, month = {JAN}, pages = {141-148}, publisher = {SPRINGER}, address = {VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS}, abstract = {

A novel pale-pink coloured strain, designated NIO-1023(T), was isolated from a marine sediment sample from Chorao Island, Goa, India. The taxonomic position of strain NIO-1023(T) was investigated by using a polyphasic approach. The cells were observed to be Gram-stain positive, coccal shaped and non-spore forming. Phylogenetic analyses using the 16S rRNA gene sequence of the isolate indicated that the organism belongs to the genus Deinococcus. The strain NIO-1023(T) showed highest 16S rRNA gene sequence similarities with Deinococcus ficus (97.8 \%), whereas other Deinococcus species showed less than 95 \% sequence similarity. The DNA-DNA relatedness with respect to D. ficus CC-FR2-10(T) was 23.9 \%. Chemotaxonomic data revealed that strain NIO-1023(T) contains only menaquinone MK-8 as the respiratory quinone and a complex polar lipid profile consisting of different unidentified glycolipids and polar lipids, two unknown phospholipids and three unknown phosphoglycolipids. As in other deinococci, one of these phosphoglycolipids was predominant in the profile. The predominant fatty acids were identified as C-17:1 w8c, C-16:1 w6c/w7c, C-15:1 w6c and C-17:1 w9c. The genomic DNA G + C content of strain NIO-1023(T) was determined to be 67.2 mol\%. The biochemical and chemotaxonomic properties demonstrate that strain NIO-1023(T) represents a novel species, for which the name Deinococcus enclensis sp. nov. is proposed. The type strain is NIO-1023(T) (=DSM 25127(T) = NCIM 5456(T)).

}, keywords = {16S rRNA, Deinococcus, Marine sediments, Polyphasic}, issn = {0003-6072}, doi = {10.1007/s10482-014-0311-4}, author = {Thorat, Meghana N. and Mawlankar, Rahul R. and Sonalkar, Vidya V. and Ramana, V. Venkata and Joseph, Neeta and Shouche, Yogesh S. and Dastager, Syed Gulam} } @article { ISI:000353249500020, title = {Demonstration of synergistic catalysis in Au@Ni bimetallic core-shell nanostructures}, journal = {Journal of Physical Chemistry C}, volume = {119}, number = {15}, year = {2015}, month = {APR}, pages = {8138-8146}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Coreshell bimetallic nanoparticles comprised of gold core and varying nickel shell have been synthesized, and their synergistic effect in catalysis is explored through catalytic hydrogenation of p-nitrophenol and p-nitrothiophenol. A clear evidence for synergism in Au@Ni core-shell nanoparticles having an ultrathin Ni shell (1-2 nm) around a Au core (6-10 nm) resulting in enhanced catalytic activity is observed. The rates observed from a thin nickel shell are higher than monometallic Au or Ni nanoparticles of similar size or with a thicker Ni shell of 6-8 nm.

}, issn = {1932-7447}, doi = {10.1021/jp5128089}, author = {Vysakh, A. B. and Babu, Chinchu Lizen and Vinod, C. P.} } @article { ISI:000360934400007, title = {Design and development of cheminfocloud: an integrated cloud enabled platform for virtual screening}, journal = {Combinatorial Chemistry \& High Throughput Screening}, volume = {18}, number = {6}, year = {2015}, month = {JAN}, pages = {604-619}, publisher = {BENTHAM SCIENCE PUBL LTD}, address = {EXECUTIVE STE Y-2, PO BOX 7917, SAIF ZONE, 1200 BR SHARJAH, U ARAB EMIRATES}, abstract = {

The power of cloud computing and distributed computing has been harnessed to handle vast and heterogeneous data required to be processed in any virtual screening protocol. A cloud computing platorm ChemInfoCloud was built and integrated with several chemoinformatics and bioinformatics tools. The robust engine performs the core chemoinformatics tasks of lead generation, lead optimisation and property prediction in a fast and efficient manner. It has also been provided with some of the bioinformatics functionalities including sequence alignment, active site pose prediction and protein ligand docking. Text mining, NMR chemical shift (1H, 13C) prediction and reaction fingerprint generation modules for efficient lead discovery are also implemented in this platform. We have developed an integrated problem solving cloud environment for virtual screening studies that also provides workflow management, better usability and interaction with end users using container based virtualization, OpenVz.

}, keywords = {Chemoinformatics, cloud computing, machine learning, Molecular docking, OpenVz, sequence alignment, spectra prediction, text mining, virtual screening}, issn = {1386-2073}, doi = {10.2174/1386207318666150703113656}, author = {Karthikeyan, Muthukumarasamy and Pandit, Deepak and Bhavasar, Arvind and Vyas, Renu} } @article { ISI:000360934400001, title = {Design and development of new chemoinformatics tools for virtual screening}, journal = {Combinatorial Chemistry \& High Throughput Screening}, volume = {18}, number = {6}, year = {2015}, month = {JAN}, pages = {526-527}, publisher = {BENTHAM SCIENCE PUBL LTD}, address = {EXECUTIVE STE Y-2, PO BOX 7917, SAIF ZONE, 1200 BR SHARJAH, U ARAB EMIRATES}, issn = {1386-2073}, doi = {10.2174/138620731806150902190608}, author = {Karthikeyan, Muthukumarasamy and Vyas, Renu} } @article { ISI:000361004700026, title = {Design and synthesis of 11 alpha-substituted bile acid derivatives as potential anti-tuberculosis agents}, journal = {Bioorganic \& Medicinal Chemistry Letters}, volume = {25}, number = {19}, year = {2015}, month = {OCT}, pages = {4185-4190}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

We have synthesized a series of novel 11 alpha-triazoyl bile acid derivatives. In addition, we also have synthesized N-alkyl and N-acyl derivatives of C-11 amino bile acid esters. All the compounds were evaluated for the inhibitory activity against Mycobacterium tuberculosis H37Ra (MTB) at 30 mu g/mL level. Four lead compounds (2b, 3, 7 and 8) were further confirmed from their dose dependent effect against MTB. These compounds were found to be active against Dormant and active stage MTB under both in vitro as well as within THP1 host macrophages. The most promising compound 2b showed strong antitubercular activities against MTB under in vitro and ex vivo (IC90 value of similar to 3 mu g/mL) conditions and almost insignificant cytotoxicity up to 100 mu g/mL against THP-1, A549 and PANC-1 human cancer cell lines. Inactivity of all these compounds against Gram positive and Gram negative bacteria indicates their specificity. Molecular docking studies of these compounds into the active site of DprE1 enzyme revealed a similar binding mode to native ligands in the crystal structure thereby helping to establish a structural basis of inhibition of MTB. The synthesized compounds were analyzed for ADME properties and showed potential to develop good oral drug candidates. Our results clearly indicate the identification of some novel, selective and specific inhibitors against MTB that can be explored further for potential antitubercular drug. (C) 2015 Elsevier Ltd. All rights reserved.

}, keywords = {Antituberculosis, Bile acids, Cycloaddition, Docking study, In silico ADME}, issn = {0960-894X}, doi = {10.1016/j.bmcl.2015.08.006}, author = {Pore, Vandana S. and Divse, Jaisingh M. and Charolkar, Chaitanya R. and Nawale, Laxman U. and Khedkar, Vijay M. and Sarkar, Dhiman} } @article { ISI:000364803200011, title = {Design and synthesis of a focused library of diamino triazines as potential mycobacterium tuberculosis DHFR inhibitors}, journal = {ACS Medicinal Chemistry Letters}, volume = {6}, number = {11}, year = {2015}, month = {NOV}, pages = {1140-1144}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

We report design of a series of 2,4-diamino triazines as Mycobacterium tuberculosis (Mtb) dihydrofolate reductase inhibitors. The synthesized compounds were evaluated against Mtb (H(37)Rv and Dormant stage H37Ra), their cytotoxicity was assessed (HepG2 and A549 cell lines), and selectivity toward Mtb was evaluated by testing against other bacterial strains. Some derivatives showed promising activity along with low cytotoxicity. The most potent compound in the whole cell assay (MIC 0.325 mu M against H(37)Rv) showed selectivity in the enzyme assay and exhibited synergy with second line anti-TB agent p-amino salicylic acid. This study therefore provides promising molecules for further development as antituberculosis DHFR inhibitors.

}, keywords = {Diamino triazine, dihydrofolate reductase, enzyme assay, molecular modeling, Mycobacterium tuberculosis, selectivity, synergy}, issn = {1948-5875}, doi = {10.1021/acsmedchemlett.5b00367}, author = {Lele, Arundhati C. and Raju, Archana and Khambete, Mihir P. and Ray, M. K. and Rajan, M. G. R. and Arkile, Manisha A. and Jadhav, Nandadeep J. and Sarkar, Dhiman and Degani, Mariam S.} } @article { ISI:000360825100003, title = {Design and synthesis of cauliflower-shaped hydroxyl functionalized core-shell polymer}, journal = {Designed Monomers and Polymers}, volume = {18}, number = {8}, year = {2015}, month = {NOV}, pages = {723-733}, publisher = {TAYLOR \& FRANCIS LTD}, address = {4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND}, abstract = {

Conventional crosslinked polymers and homopolymers both have their own limitations. As a result, core-shell polymer was synthesized to obtain cauliflower-shaped and highly hydroxyl functionalized polymer. For the core, acrylate-based copolymers were synthesized by varying crosslinkers and porogens at different crosslink density. Owing to high surface area (554 m(2)/g), poly(MMA-co-DVB) was used as a core and low-molecular weight (24,600g/mol) poly(GMA) was used as a shell in core-shell approach. Average particle sizes of the core polymers were in the range of 15-75 mu m. In order to evaluate reactivity efficiency of core-shell polymer, hydroxyl content was evaluated with a value of 3.97mmol/g. Importantly, hydroxyl content demonstrated the successful increase in reactive sites of the core-shell polymer over conventional crosslinked hydroxyl polymer. Notably, synthesized core-shell polymer has more surface area and pore volume which substantially attributes for better polymer efficiency during application. Scanning electron microscopy images revealed the spherical, uniform, and slightly conglomerated properties of core-shell polymer. Due to higher reactivity, insolubility, and more surface area of hydroxyl functionalized core-shell polymer, its use become inevitably essential.

}, keywords = {C-13 solid state NMR, cauliflower-shaped porous beads, core-shell polymer, hydroxyl functionalization, surface area}, issn = {1385-772X}, doi = {10.1080/15685551.2015.1070504}, author = {Mane, Sachin and Ponrathnam, Surendra and Chavan, Nayaku} } @article { ISI:000355859600015, title = {Design and synthesis of new fluconazole analogues}, journal = {Organic \& Biomolecular Chemistry}, volume = {13}, number = {23}, year = {2015}, month = {MAY}, pages = {6551-6561}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

We have synthesized new fluconazole analogues containing two different 1,2,3-triazole units in the side chain. The synthesis of new amide analogues using a variety of acids is also described. All the compounds showed very good antifungal activity. A hemolysis study of the most active compounds 6e and 13j showed that both compounds did not cause any hemolysis at the dilutions tested. These compounds did not exhibit any toxicity to L929 cells at MIC and lower concentrations. In the docking study, the overall binding mode of 6e and 13j appeared to be reasonable and provided a good insight into the structural basis of inhibition of Candida albicans Cyp51 by these compounds.

}, issn = {1477-0520}, doi = {10.1039/c5ob00590f}, author = {Pore, Vandana S. and Agalave, Sandip G. and Singh, Pratiksha and Shukla, Praveen K. and Kumar, Vikash and Siddiqi, Mohammad I.} } @article { ISI:000364803200005, title = {Design, synthesis, and identification of silicon incorporated oxazolidinone antibiotics with improved brain exposure}, journal = {ACS Medicinal Chemistry Letters}, volume = {6}, number = {11}, year = {2015}, month = {NOV}, pages = {1105-1110}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Therapeutic options for brain infections caused by pathogens with a reduced sensitivity to drugs are limited. Recent reports on the potential use of linezolid in treating brain infections prompted us to design novel compounds around this scaffold. Herein, we describe the design and synthesis of various oxazolidinone antibiotics with the incorporation of silicon. Our findings in preclinical species suggest that silicon incorporation is highly useful in improving brain exposures. Interestingly, three compounds from this series demonstrated up to a 30-fold higher brain/plasma ratio when compared to linezolid thereby indicating their therapeutic potential in brain associated disorders.

}, keywords = {Antibacterial, brain exposure, linezolid, oxazolidinone, sila analogue}, issn = {1948-5875}, doi = {10.1021/acsmedchemlett.5b00213}, author = {Seetharamsingh, B. and Ramesh, Remya and Dange, Santoshkumar S. and Khairnar, Pankaj V. and Singhal, Smita and Upadhyay, Dilip and Veeraraghavan, Sridhar and Viswanadha, Srikant and Vakkalanka, Swaroop and Reddy, D. Srinivasa} } @article { ISI:000364906600041, title = {Detailed study on the thermal, photo-physical and electrochemical properties and OFET applications of D-pi-A-pi-D structured unsymmetrical diketopyrrolopyrrole materials}, journal = {RSC Advances}, volume = {5}, number = {115}, year = {2015}, month = {OCT}, pages = {94859-94865}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

A series of seven unsymmetrical diketopyrrolopyrrole (DPP) derivatives with donor-pi-acceptor-pi-donor (D-pi-A-pi-D) architecture have been designed, synthesized and well characterised. The effect of the electron donating capacity and extent of electronic conjugation of the end-capping units on the thermal, photo-physical and electrochemical properties of the synthesized materials was thoroughly investigated using various experimental techniques and theoretical calculations. Organic field-effect transistors (OFETs) were fabricated using these materials to obtain their hole/electron transporting characteristics. All these materials showed moderate to good hole transporting ability, and the OFET fabricated using the DPP-derivative with benzofuran and pyrene end groups exhibited a hole mobility of 6.7 x 10(-4) cm(2) V-1 s(-1) with VT of similar to 9 V. The observed photo-physical, electrochemical, thermal, and charge carrier properties of the synthesized DPP-derivatives indicated their applicability in various areas like organic photovoltaics, disposable electronics and biomedical devices.

}, issn = {2046-2069}, doi = {10.1039/c5ra16653e}, author = {Bharath, D. and Chithiravel, Sundaresan and Sasikumar, M. and Chereddy, Narendra Reddy and Shanigaram, Balaiah and Bhanuprakash, K. and Krishnamoorthy, K. and Rao, V. Jayathirtha} } @article { ISI:000345845400022, title = {Development of a mathematical model for animal cell culture without pH control and its application for evaluation of clone screening outcomes in shake flask culture}, journal = {Journal of Chemical Technology and Biotechnology}, volume = {90}, number = {1}, year = {2015}, month = {JAN}, pages = {166-175}, publisher = {WILEY-BLACKWELL}, address = {111 RIVER ST, HOBOKEN 07030-5774, NJ USA}, abstract = {

BACKGROUNDCurrently used mathematical models for animal cell growth and metabolism cannot simulate changing culture pH and its effect on metabolism, and hence cannot accurately model cultures lacking pH control. Animal cell cultures are however widely cultured at a small scale without pH control, e.g. for clone screening during cell line development. A mathematical model for animal cell growth without pH control is developed and applied to design optimal conditions for clone screening without pH control. RESULTSThe mathematical model successfully simulates published data for suspension CHO culture in shake flasks. It is further used to simulate clonal heterogeneity and predict relative clone performance in different culture conditions. Predictions of correlation coefficients between clone titers in batch and fed batch screening conditions and pH controlled fed batch agree with published values. Fed batch mode is predicted to give better screening outcomes than batch, but only for clones able to consume lactate. Simulations reveal that culture duration of the screening assay has a large effect on the screening outcome and optimal durations differ based on the ability or inability of clones to consume lactate. CONCLUSIONThis study presents a tool for optimal design of screening assay for clone selection without pH control. (c) 2014 Society of Chemical Industry

}, keywords = {clone screening, clone selection, culture duration, high throughput screening, lactate consumption, mathematical model with pH effects, pH control for animal cell culture}, issn = {0268-2575}, doi = {10.1002/jctb.4302}, author = {Gadgil, Mugdha} } @article { ISI:000358837400009, title = {Development of diagnostic fragment ion library for glycated peptides of human serum albumin: targeted quantification in prediabetic, diabetic, and microalbuminuria plasma by parallel reaction monitoring, SWATH, and MSE}, journal = {Molecular \& Cellular Proteomics}, volume = {14}, number = {8}, year = {2015}, month = {AUG}, pages = {2150-2159}, publisher = {AMER SOC BIOCHEMISTRY MOLECULAR BIOLOGY INC}, address = {9650 ROCKVILLE PIKE, BETHESDA, MD 20814-3996 USA}, abstract = {

Human serum albumin is one of the most abundant plasma proteins that readily undergoes glycation, thus glycated albumin has been suggested as an additional marker for monitoring glycemic status. Hitherto, only Amadori-modified peptides of albumin were quantified. In this study, we report the construction of fragment ion library for Amadori-modified lysine (AML), N(epsilon)-(carboxymethyl) lysine (CML)-, and N(epsilon)-(carboxyethyl) lysine (CEL)-modified peptides of the corresponding synthetically modified albumin using high resolution accurate mass spectrometry (HR/AM). The glycated peptides were manually inspected and validated for their modification. Further, the fragment ion library was used for quantification of glycated peptides of albumin in the context of diabetes. Targeted Sequential Window Acquisition of all THeoretical Mass Spectra (SWATH) analysis in pooled plasma samples of control, prediabetes, diabetes, and microalbuminuria, has led to identification and quantification of 13 glycated peptides comprised of four AML, seven CML, and two CEL modifications, representing nine lysine sites of albumin. Five lysine sites namely K549, K438, K490, K88, and K375, were observed to be highly sensitive for glycation modification as their respective m/z showed maximum fold change and had both AML and CML modifications. Thus, peptides involving these lysine sites could be potential novel markers to assess the degree of glycation in diabetes.

}, issn = {1535-9476}, doi = {10.1074/mcp.M115.050518}, author = {Korwar, Arvind M. and Vannuruswamy, Garikapati and Jagadeeshaprasad, Mashanipalya G. and Jayaramaiah, Ramesha H. and Bhat, Shweta and Regin, Bhaskaran S. and Ramaswamy, Sureshkumar and Giri, Ashok P. and Mohan, Viswanathan and Balasubramanyam, Muthuswamy and Kulkarni, Mahesh J.} } @article { ISI:000365930800010, title = {Development of newer adsorbents: activated carbons derived from carbonized cassia fistula}, journal = {Industrial \& Engineering Chemistry Research}, volume = {54}, number = {47}, year = {2015}, month = {DEC}, pages = {11844-11857}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Development of newer adsorbent materials, especially from biomass, is most crucial to sustain growth of otherwise well established adsorption processes that already have hundreds of commercial adsorbents in practice. In the present study, newer adsorbents and their potential-carbonaceous adsorbents derived from the whole fruit of Cassia fistula (Golden shower) have been reported for applications in environmental pollution control using natural, renewable biomass as precursor. The potential of different forms of the derived adsorbents produced by thermal and chemical activation was examined for two representative cases, desulfurization of transportation fuels and wastewater treatment. The adsorbents were characterized by FTIR, XRD, XPS, and SEM techniques that indicate specific characteristics useful as an adsorbent. A successful application in the real industrial wastewater treatment and comparison with well recognized commercial adsorbents clearly highlights the utility of the developed newer adsorbents in separation science and technology.

}, issn = {0888-5885}, doi = {10.1021/acs.iecr.5b02945}, author = {Sorokhaibam, Laxmi Gayatri and Bhandari, Vinay M. and Salvi, Monal S. and Jain, Saijal and Hadawale, Snehal D. and Ranade, Vivek V.} } @article { ISI:000365410100025, title = {Deviation of polarity from linearity in liquid mixtures containing an ionic liquid}, journal = {Physical Chemistry Chemical Physics}, volume = {17}, number = {47}, year = {2015}, month = {NOV}, pages = {31613-31617}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

The physico-chemical properties of liquid mixtures, in general, exhibit deviations from linear behaviour with respect to their composition, arising out of different types of cross-intermolecular interactions (both specific and non-specific). These specific and non-specific interactions can however be monitored to obtain the linear mixing in liquid mixtures using the pseudo-solvent methodology in such a manner that the interactions causing deviations from linearity are cancelled out and mixtures display linear behaviour.

}, issn = {1463-9076}, doi = {10.1039/c5cp05921f}, author = {Beniwal, Vijay and Shukla, Shashi K. and Kumar, Anil} } @article {42432, title = {Diastereoselective synthesis of cyclopentanone-fused spirooxindoles by N-heterocyclic carbene-catalyzed homoenolate annulation with isatilidenes}, journal = {Organic Chemistry Frontiers}, volume = {2}, year = {2015}, month = {SEP}, pages = {1584-1588}, abstract = {

N-Heterocyclic carbene (NHC)-catalyzed formal [3 + 2] annulation of α,β-unsaturated aldehydes with N-substituted isatilidenes resulting in the diastereoselective synthesis of cyclopentanone-fused spirooxindoles is demonstrated. Mechanistically, the reaction proceeds via the generation of homoenolate equivalent intermediates from NHC and enals, which on interception with isatilidenes afford spiroheterocyclic compounds bearing an all-carbon quaternary spiro-center in moderate to good yields and generally with high diastereoselectivity. Moreover, the functionalization of the spirooxindoles as well as the initial studies on the enantioselective version of this reaction are presented.

}, doi = {10.1039/C5QO00242G}, author = {Patra, Atanu and Bhunia, Anup and Yetra, Santhivardhana Reddy and Gonnade, Rajesh G. and Biju, Akkattu T.} } @article { ISI:000369744300004, title = {Differential dynamics of the serotonin(1A) receptor in membrane bilayers of varying cholesterol content revealed by all atom molecular dynamics simulation}, journal = {Molecular Membrane Biology}, volume = {32}, number = {4}, year = {2015}, month = {MAY}, pages = {127-137}, publisher = {TAYLOR \& FRANCIS LTD}, address = {4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND}, abstract = {

The serotonin(1A) receptor belongs to the superfamily of G protein-coupled receptors (GPCRs) and is a potential drug target in neuropsychiatric disorders. The receptor has been shown to require membrane cholesterol for its organization, dynamics and function. Although recent work suggests a close interaction of cholesterol with the receptor, the structural integrity of the serotonin(1A) receptor in the presence of cholesterol has not been explored. In this work, we have carried out all atom molecular dynamics simulations, totaling to 3s, to analyze the effect of cholesterol on the structure and dynamics of the serotonin(1A) receptor. Our results show that the presence of physiologically relevant concentration of membrane cholesterol alters conformational dynamics of the serotonin(1A) receptor and, on an average lowers conformational fluctuations. Our results show that, in general, transmembrane helix VII is most affected by the absence of membrane cholesterol. These results are in overall agreement with experimental data showing enhancement of GPCR stability in the presence of membrane cholesterol. Our results constitute a molecular level understanding of GPCR-cholesterol interaction, and represent an important step in our overall understanding of GPCR function in health and disease.

}, keywords = {GPCR, Membrane cholesterol, molecular dynamics simulation, serotonin(1A) receptor}, issn = {0968-7688}, doi = {10.3109/09687688.2015.1096971}, author = {Patra, Swarna M. and Chakraborty, Sudip and Shahane, Ganesh and Prasanna, Xavier and Sengupta, Durba and Maiti, Prabal K. and Chattopadhyay, Amitabha} } @article { ISI:000360415500033, title = {Diffusion of small solute particles in viscous liquids: cage diffusion, a result of decoupling of solute-solvent dynamics, leads to amplification of solute diffusion}, journal = {Journal of Physical Chemistry B}, volume = {119}, number = {34}, year = {2015}, month = {AUG}, pages = {11169-11175}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

We study the diffusion of small solute particles through solvent by keeping the solute solvent interaction repulsive and varying the solvent properties. The study involves computer simulations, development of a new model to describe diffusion of small solutes in a solvent, and also mode coupling theory (MCT) calculations. In a viscous solvent, a small solute diffuses via coupling to the solvent hydrodynamic modes and also through the transient cages formed by the solvent. The model developed can estimate the independent contributions from these two different channels of diffusion. Although the solute diffusion in all the systems shows an amplification, the degree of it increases with solvent viscosity. The model correctly predicts that when the solvent viscosity is high, the solute primarily diffuses by exploiting the solvent cages. In such a scenario the MCT diffusion performed for a static solvent provides a correct estimation of the cage diffusion.

}, issn = {1520-6106}, doi = {10.1021/acs.jpcb.5b03034}, author = {Acharya, Sayantan and Nandi, Manoj K. and Mandal, Arkajit and Sarkar, Sucharita and Bhattacharyya, Sarika Maitra} } @article { ISI:000362438300008, title = {Dinuclear salen cobalt complex incorporating Y(OTf)(3): enhanced enantioselectivity in the hydrolytic kinetic resolution of epoxides}, journal = {RSC Advances}, volume = {5}, number = {101}, year = {2015}, month = {SEP}, pages = {82699-82703}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

The activation of inactive Jacobsen{\textquoteright}s chiral salen Co(II) (salen = N,N{\textquoteright}-bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediamine) compound is attained by dinuclear chiral salen Co(III)-OTf complex formation with yttrium triflate. The yttrium metal not only displays a promoting effect on electron transfer, but also assists in forming two stereocentres of a Lewis acid complex with Co(III)-OTf. We found that the binuclear Co-complex significantly enhanced reactivity and enantioselectivity in the hydrolytic kinetic resolution of terminal epoxides compared to its analogous monomer and kinetic data are also consistent with these results.

}, issn = {2046-2069}, doi = {10.1039/c5ra12408e}, author = {Patel, Deepak and Kurrey, Ganesh Ram and Shinde, Sandip S. and Kumar, Pradeep and Kim, Geon-Joong and Thakur, Santosh Singh} } @article { ISI:000355093500003, title = {Direct glycosylation of unprotected and unactivated sugars using bismuth nitrate pentahydrate}, journal = {Journal of Carbohydrate Chemistry}, volume = {34}, number = {4}, year = {2015}, month = {MAY}, pages = {196-205}, publisher = {TAYLOR \& FRANCIS INC}, address = {530 WALNUT STREET, STE 850, PHILADELPHIA, PA 19106 USA}, abstract = {

Bi(NO3)(3), a low-cost, mild, and environmentally green catalyst, has been successfully utilized for Fischer glycosylation for the synthesis of alkyl/aryl glycopyranosides by reacting unprotected sugars, namely, D-glucose, L-rhamnose, D-galactose, D-arabinose, and N-acetyl-D-glucosamine with various alcohols in good to excellent yields. The glycosides were formed with high alpha-selectivity. Further, an expedient separation of alpha- and beta-glycosides using silver nitrate-impregnated silica gel flash liquid chromatography has been developed.

}, keywords = {Bismuth nitrate, carbohydrates, Fischer glycosylation, Flash chromatography, Separation}, issn = {0732-8303}, doi = {10.1080/07328303.2015.1028585}, author = {Polanki, Innaiah K. and Kurma, Siva H. and Bhattacharya, Asish K.} } @article { ISI:000347717000009, title = {Direct synthesis of secondary amines from alcohols and ammonia catalyzed by a ruthenium pincer complex}, journal = {Catalysis Letters}, volume = {145}, number = {1}, year = {2015}, month = {JAN}, pages = {139-144}, publisher = {SPRINGER}, address = {233 SPRING ST, NEW YORK, NY 10013 USA}, abstract = {

Efficient and selective direct synthesis of secondary amines from primary alcohols and ammonia with liberation of water has been achieved, with high turnover numbers and with no generation of waste. In case of benzylic alcohols, imines rather than amines are obtained. This atom economical, environmentally benign reaction is homogenously catalyzed by a well-defined bipyridine based Ru(II)-PNN pincer complex.

}, keywords = {Alcohol, Ammonia, Homogenous catalysis, Ru-pincer complex, Secondary amine}, issn = {1011-372X}, doi = {10.1007/s10562-014-1422-2}, author = {Balaraman, Ekambaram and Srimani, Dipankar and Diskin-Posner, Yael and Milstein, David} } @conference {42954, title = {Discovery of new chemical entities against diseases of national importance :an HTS approach}, booktitle = {National Science Day, At CSIR-NCL}, year = {2015}, month = {FEB}, address = {Combi Chem-Bio Resource Center, OCD, National Chemical Laboratory, Pune - 411 008}, author = {Nawale, Laxman and Sarkar, Dhiman} } @article { ISI:000357468200016, title = {Discovery of rimonabant and its potential analogues as anti-TB drug candidates}, journal = {Medicinal Chemistry Research}, volume = {24}, number = {7}, year = {2015}, month = {JUL}, pages = {2960-2971}, publisher = {SPRINGER BIRKHAUSER}, address = {233 SPRING STREET, 6TH FLOOR, NEW YORK, NY 10013 USA}, abstract = {

Rimonabant and its analogues have been synthesized in moderate to good yields using a simple synthetic route. All the newly synthesized compounds were subjected to in vitro screening against M. tuberculosis and M. smegmatis. The most potent analogue JMG-14 exhibits MIC value of 3.13 compared to 3.25 and 50 A mu g/ml for ethambutol and pyrazinamide, respectively. The molecular docking reveals that pyrazole ring, number and position of halogen atoms play a crucial role in deciding interactions with MTCYP-121. These findings open up a new avenue in the search of potent anti-TB drugs with rimonabant and its novel analogue JMG-14 as lead molecules.

}, keywords = {Diaryl pyrazoles, H37Rv, MTCYP-121, Mycobacterium tuberculosis, Rimonabant, tuberculosis}, issn = {1054-2523}, doi = {10.1007/s00044-015-1346-4}, author = {Gajbhiye, J. M. and More, Namita A. and Patil, Manoj D. and Ummanni, R. and Kotapalli, S. S. and Yogeeswari, P. and Sriram, D. and Masand, Vijay H.} } @article { ISI:000361601100191, title = {Dissecting leishmania infantum energy metabolism - a systems perspective}, journal = {Plos One}, volume = {10}, number = {9}, year = {2015}, month = {SEP}, pages = {Article Number: e0137976}, publisher = {PUBLIC LIBRARY SCIENCE}, address = {1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA}, abstract = {

Leishmania infantum, causative agent of visceral leishmaniasis in humans, illustrates a complex lifecycle pertaining to two extreme environments, namely, the gut of the sandfly vector and human macrophages. Leishmania is capable of dynamically adapting and tactically switching between these critically hostile situations. The possible metabolic routes ventured by the parasite to achieve this exceptional adaptation to its varying environments are still poorly understood. In this study, we present an extensively reconstructed energy metabolism network of Leishmania infantum as an attempt to identify certain strategic metabolic routes preferred by the parasite to optimize its survival in such dynamic environments. The reconstructed network consists of 142 genes encoding for enzymes performing 237 reactions distributed across five distinct model compartments. We annotated the subcellular locations of different enzymes and their reactions on the basis of strong literature evidence and sequence-based detection of cellular localization signal within a protein sequence. To explore the diverse features of parasite metabolism the metabolic network was implemented and analyzed as a constraint-based model. Using a systems-based approach, we also put forth an extensive set of lethal reaction knockouts; some of which were validated using published data on Leishmania species. Performing a robustness analysis, the model was rigorously validated and tested for the secretion of overflow metabolites specific to Leishmania under varying extracellular oxygen uptake rate. Further, the fate of important non-essential amino acids in L. infantum metabolism was investigated. Stage-specific scenarios of L. infantum energy metabolism were incorporated in the model and key metabolic differences were outlined. Analysis of the model revealed the essentiality of glucose uptake, succinate fermentation, glutamate biosynthesis and an active TCA cycle as driving forces for parasite energy metabolism and its optimal growth. Finally, through our in silico knockout analysis, we could identify possible therapeutic targets that provide experimentally testable hypotheses.

}, issn = {1932-6203}, doi = {10.1371/journal.pone.0137976}, author = {Subramanian, Abhishek and Jhawar, Jitesh and Sarkar, Ram Rup} } @article { ISI:000353931000022, title = {Dissociation of equimolar mixtures of aqueous carboxylic acids in ionic liquids: role of specific interactions}, journal = {Journal of Physical Chemistry B}, volume = {119}, number = {17}, year = {2015}, month = {APR}, pages = {5537-5545}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Hammett acidity function observes the effect of protonation/deprotonation on the optical density/absorbance of spectrophotometric indicator. In this work, the Hammett acidity, H-0, of equirriolar mixtures of aqueous HCOQH, CH3COOH, and CH3CH2COOH was measured in 1-methylimidazolium-, 1-methylpyrrolidinium-, and 1-methylpiperidinium-based protic ionic liquids (PILs) and 1-buty1-3-methylimidazolium-based aprotic ionic liquid (AIL), with formate (HCOO-) anion. Higher H-0 values were observed for the equimolar mixtures of aqueous carboxylic acids in protic ionic liquids compared with those of the aprotic ionic liquid because of the involvement of the stronger specific interactions between the conjugate acid of ionic liquid and conjugate base of carboxylic acids as suggested by the hard soft acid base (HSAB) theory. The different Ho values for the equimolar mixtures of aqueous carboxylic acids in protic and aprotic ionic liquids were noted to depend on the activation energy of proton transfer (E-a,H(+)). The higher activation energy of proton transfer was obtained in AIL indicating lower ability to form specific interactions with solute than that of PILs. Thermodynamic parameters determined by the {\textquoteleft}{\textquoteleft}indicator overlapping method{\textquoteright}{\textquoteright} further confirmed the involvement of the secondary interactions in the dissociation of carboxylic acids. On the basis of the thermodynamic parameter values, the potential of different ionic liquids in the dissociation of carboxylic acids was observed to depend on the hydrogen bond donor acidity (alpha) and hydrogen bond acceptor basicity (beta), characteristics of specific interactions.

}, issn = {1520-6106}, doi = {10.1021/acs.jpcb.5b00056}, author = {Shukla, Shashi Kant and Kumar, Anil} } @article { ISI:000353720700004, title = {Distinct molecular features facilitating ice-binding mechanisms in hyperactive antifreeze proteins closely related to an Antarctic sea ice bacterium}, journal = {Journal of Biomolecular Structure \& Dynamics}, volume = {33}, number = {7}, year = {2015}, month = {JUL}, pages = {1424-1441}, publisher = {TAYLOR \& FRANCIS INC}, address = {530 WALNUT STREET, STE 850, PHILADELPHIA, PA 19106 USA}, abstract = {

Antifreeze proteins or ice-binding proteins (IBPs) facilitate the survival of certain cellular organisms in freezing environment by inhibiting the growth of ice crystals in solution. Present study identifies orthologs of the IBP of Colwellia sp. SLW05, which were obtained from a wide range of taxa. Phylogenetic analysis on the basis of conserved regions (predicted as the {\textquoteleft}ice-binding domain{\textquoteright} [IBD]) present in all the orthologs, separates the bacterial and archaeal orthologs from that of the eukaryotes{\textquoteright}. Correspondence analysis pointed out that the bacterial and archaeal IBDs have relatively higher average hydrophobicity than the eukaryotic members. IBDs belonging to bacterial as well as archaeal AFPs contain comparatively more strands, and therefore are revealed to be under higher evolutionary selection pressure. Molecular docking studies prove that the ice crystals form more stable complex with the bacterial as well as archaeal proteins than the eukaryotic orthologs. Analysis of the docked structures have traced out the ice-binding sites (IBSs) in all the orthologs which continue to facilitate ice-binding activity even after getting mutated with respect to the well-studied IBSs of Typhula ishikariensis and notably, all these mutations performing ice-binding using {\textquoteleft}anchored clathrate mechanism{\textquoteright} have been found to prefer polar and hydrophilic amino acids. Horizontal gene transfer studies point toward a strong selection pressure favoring independent evolution of the IBPs in some polar organisms including prokaryotes as well as eukaryotes because these proteins facilitate the polar organisms to acclimatize to the adversities in their niche, thus safeguarding their existence.

}, keywords = {antifreeze proteins, horizontal gene transfer, ice-recrystallization inhibition, Molecular docking, Phylogenetic analysis}, issn = {0739-1102}, doi = {10.1080/07391102.2014.952665}, author = {Banerjee, Rachana and Chakraborti, Pratim and Bhowmick, Rupa and Mukhopadhyay, Subhasish} } @article { ISI:000365203000020, title = {Doxorubicin-conjugated beta-NaYF4:Gd3+/Tb3+ multifunctional, phosphor nanorods: a multimodal, luminescent, magnetic probe for simultaneous optical and magnetic resonance imaging and an excellent pH-triggered anti-cancer drug delivery nanovehicle}, journal = {Nanoscale}, volume = {7}, number = {46}, year = {2015}, month = {OCT}, pages = {19501-19518}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Herein, we report the fabrication of a multifunctional nanoprobe based on highly monodispersed, optically and magnetically active, biocompatible, PEI-functionalized, highly crystalline beta-NaYF4:Gd3+/Tb3+ nanorods as an excellent multi-modal optical/magnetic imaging tool and a pH-triggered intracellular drug delivery nanovehicle. The static and dynamic photoluminescence spectroscopy showed the presence of sharp emission peaks, with long lifetimes (similar to 3.5 milliseconds), suitable for optical imaging. The static magnetic susceptibility measurements at room temperature showed a strong paramagnetic signal (chi similar to 3.8 x 10(-5) emu g(-1) Oe(-1)). The nuclear magnetic resonance (NMR) measurements showed fair T-1 relaxivity (r(1) = 1.14 s(-1) mM(-1)) and magnetic resonance imaging gave enhanced T-1-weighted MRI images with increased concentrations of beta-NaYF4:Gd3+/Tb3+ making them suitable for simultaneous magnetic resonance imaging. In addition, an anticancer drug, doxorubicin (DOX) was conjugated to the amine-functionalized beta-NaYF4:Gd3+/Tb3+ nanorods via pH-sensitive hydrazone bond linkages enabling them as a pH-triggered, site-specific drug delivery nanovehicle for DOX release inside tumor cells. A comparison between in vitro DOX release studies undertaken in normal physiological (pH 7.4) and acidic (pH 5.0) environments showed an enhanced DOX dissociation (similar to 80\%) at pH 5.0. The multifunctional material was also applied as an optical probe to confirm the conjugation of DOX and to monitor DOX release via a fluorescence resonance energy transfer (FRET) mechanism. The DOX-conjugated beta-NaYF4:Gd3+/Tb3+ nanorods exhibited a cytotoxic effect on MCF-7 breast cancer cells and their uptake by MCF-7 cells was demonstrated using confocal laser scanning microscopy and flow cytometry. The comparative cellular uptakes of free DOX and DOX-conjugated beta-NaYF4:Gd3+/Tb3+ nanorods were studied in tumor microenvironment conditions (pH 6.5) using confocal imaging, which showed an increased uptake of DOX-conjugated beta-NaYF4:Gd3+/Tb3+ nanorods. Thus, DOX-conjugated beta-NaYF4:Get(3+)/Tb3+ nanorods combining pH-triggered drug delivery, efficient luminescence and paramagnetic properties are promising for a potential multifunctional platform for cancer therapy, biodetection, and optical and magnetic resonance imaging.

}, issn = {2040-3364}, doi = {10.1039/c5nr04473a}, author = {Padhye, Preeti and Alam, Aftab and Ghorai, Suvankar and Chattopadhyay, Sarnit and Poddar, Pankaj} } @article { ISI:000351970000002, title = {Dripping dynamics of newtonian liquids from a tilted nozzle}, journal = {European Journal of Mechanics B-Fluids}, volume = {51}, year = {2015}, month = {MAY-JUN}, pages = {8-15}, publisher = {GAUTHIER-VILLARS/EDITIONS ELSEVIER}, address = {23 RUE LINOIS, 75015 PARIS, FRANCE}, abstract = {

The dripping dynamics of Newtonian liquids emanating from an inclined nozzle is studied. The fluid viscosity mu flow rate Q, nozzle radius R, and inclination angle theta have been varied independently. The drop breakup times and the different modes of dripping have been identified using high speed imaging. A phase diagram showing the transition between the dripping modes for different theta is constructed in the (We, Ka) space, where We (Weber number) measures the relative importance of inertia to surface tension force and Ka (Kapitza number) measures the relative importance of viscous to surface tension forces. At low values of We and Ka, the system shows a transition from period-1 to limit cycle before chaos. The limit cycle region narrows down with increase in inclination. Further increase in the values of We and Ka gives a direct transition from period-1 to chaos. The new experiments reveal that in the period-1 region, increasing the nozzle inclination angle theta results in lowering of the drop breakup time t(b), suggesting that the surface tension forces cannot hold the drops longer despite the weakened effective gravitational pull. This counter-intuitive finding is further corroborated by pendant drop experiments and computations. More curiously, throughout the period-1 regime, the drop volume is independent of the flow rate. This resulted in a relatively simple correlation for the dimensionless drop volume V = 1.3G(-1)Ka(0.02)(cos theta)(0.37) accurate to within 10\% over wide ranges of the independent variables. (C) 2014 Elsevier Masson SAS. All rights reserved.

}, keywords = {Asymmetric dripping, Breakup time, Drop volume, Inclined nozzle, Phase diagram}, issn = {0997-7546}, doi = {10.1016/j.euromechflu.2014.12.004}, author = {Taur, Amaraja and Doshi, Pankaj and Yeoh, Hak Koon} } @article { ISI:000368141200024, title = {Drug-drug molecular salt hydrate of an anticancer drug gefitinib and a loop diuretic drug furosemide: an alternative for multidrug treatment}, journal = {Journal of Pharmaceutical Sciences}, volume = {104}, number = {12}, year = {2015}, month = {DEC}, pages = {4207-4216}, publisher = {WILEY-BLACKWELL}, address = {111 RIVER ST, HOBOKEN 07030-5774, NJ USA}, abstract = {

A 1:1 monohydrate salt containing gefitinib, an orally administrated chemotherapy treatment for lung and breast cancers and furosemide, a loop diuretic drug, commonly used in the treatment of hypertension and edema, has been prepared. The molecular salt crystallized in triclinic P-1 space group. The CO bond lengths (similar to 1.26 angstrom) in the COOH group show that proton transfer has occurred from furosemide to morpholine moiety of the gefitinib suggesting cocrystal to be ionic. The morpholine moiety of the gefitinib showed significant conformational change because of its involvement in conformation dictating the strong N-H center dot center dot center dot O hydrogen bonding interaction. The strong hydrogen bonding interaction between gefitinib and furosemide places their benzene rings in stacking mode to facilitate the generation of pi-stack dimers. The neighboring dimers are bridged to each other via water molecule through N-H center dot center dot center dot O, C-H center dot center dot center dot O, O-H center dot center dot center dot N, and O-H center dot center dot center dot O interactions. The remarkable stability of the salt hydrate could be attributed to the strong hydrogen bonding interactions in the crystal structure. Interestingly, release of water from the lattice at 140 degrees C produced new anhydrous salt that has better solubility and dissolution rate than salt hydrate. The drug-drug molecular salt may have some bearing on the treatment of patient suffering from anticancer and hypertension. (C) 2015 Wiley Periodicals, Inc. and the American Pharmacists Association

}, keywords = {cancer chemotherapy, cocrystals, crystal engineering, crystal structure, dissolution rate, hydrate, phase transition, solubility, stability, thermal analysis}, issn = {0022-3549}, doi = {10.1002/jps.24651}, author = {Thorat, Shridhar H. and Sahu, Sanjay Kumar and Patwadkar, Manjusha V. and Badiger, Manohar V. and Gonnade, Rajesh G.} } @article { ISI:000365700200007, title = {Dynamics of gli regulation and a strategy to control cancerous situation: hedgehog signaling pathway revisited}, journal = {Journal of Biological Systems}, volume = {23}, number = {4}, year = {2015}, month = {DEC}, pages = {681-719}, publisher = {WORLD SCIENTIFIC PUBL CO PTE LTD}, address = {5 TOH TUCK LINK, SINGAPORE 596224, SINGAPORE}, abstract = {

The hedgehog signaling cascade generates highly diverse, fine-tuned responses in response to the external stimulus by the sonic hedgehog (SHH) protein. This is required for the flawless functioning of the cell, its development, survival and proliferation; maintained through production of Glioma protein (GLI) and transcriptional activation of its target genes. Any change in the behavior of GLI response by ectopic expression of SHH or mutations in the core pathway components may cause serious consequences in the cell fate through rapid, uncontrolled and elevated production of GLI. Here, we present a simple but extensive computational model that considers the detailed reaction mechanisms involved in the hedgehog signal transduction and provides a detailed insight into regulation of GLI. For the first time, by explicit involvement of suppressor of fused (SUFU) and Hedgehog interacting protein (HHIP) reaction kinetics in the model, we try to demonstrate the vital importance of HHIP and SUFU in maintaining the graded response of GLI in response to SHH. By performing parameter variations, we capture the conversion of a graded response of GLI to an ultrasensitive switch under SUFU-deficient conditions that might predispose abnormal embryonic development and the irreversible switching response of GLI that corresponds to signal-independent pathway activation observed in cancers.

}, keywords = {GLI Dynamics, Graded Response, Hedgehog Signaling Pathway, Ligand-Dependent and -Independent Pathway Activation, Ultrasensitive and Irreversible Switch}, issn = {0218-3390}, doi = {10.1142/S0218339015500333}, author = {Subramanian, Abhishek and Sarkar, Ram Rup} } @article {45849, title = {Data of in vitro synthesized dsRNAs on growth and development of helicoverpa armigera}, journal = {Data in Brief}, volume = {7}, year = {2016}, month = {JUN}, pages = {1602-1605}, type = {Article}, abstract = {The data presented in this article is related to the research article "RNAi of selected candidate genes interrupts growth and development of Helicoverpa armigera" (Chikate et al., 2016) [1]. RNA interference (RNAi) is emerging as a potent insect pest control strategy over current methods and their resistance by pest. In this study we tested 15 different in vitro synthesized dsRNAs for gene silencing in Helicoverpa armigera. These dsRNAs were specific against H. armigera enzymes/proteins such as proteases like trypsins (HaTry2, 3, 4 and 6), chymotrypsin (HaChy4) and cysteine proteases such as cathepsin (HaCATHL); glutathione S-transferases (HaGST1a, 6 and 8); esterases (HaAce4, HaJHE); catalase (HaCAT); super-oxide-dismutase (HaCu/ZnSOD); fatty acid binding protein (HaFabp) and chitin deacetylase (HaCda5b). These dsRNAs were fed to second instar larvae at an optimized dose (60 μg/day) for 3 days separately. Effects of dsRNA feeding were observed in terms of larval mass gain, percentage mortality and phenotypic abnormalities in later developmental stages of H. armigera. These findings might provide potential new candidates for designing sequence-specific dsRNA as pesticide in crop protection. }, doi = {10.1016/j.dib.2016.04.026}, author = {Chikate, Y. R. and Dawkar, V. V. and Barbole, R. S. and Tilak, P. V. and Gupta, V. S. and Giri, A. P.} } @article {45850, title = {Data on changes in the fatty acid composition during fruit development and ripening of three mango cultivars (Alphonso, Pairi and Kent) varying in lactone content}, journal = {Data in Brief}, volume = {9}, year = {2016}, month = {DEC}, pages = {480-491}, type = {Article}, abstract = {Data in this article presents fatty acid composition of three mango cultivars; Alphonso, Pairi and Kent through fruit development and ripening. Change in the ω-6 and ω-3 fatty acids level during mango fruit development and ripening is depicted. Also, data on aroma volatile {\textquoteleft}lactones{\textquoteright} composition from pulp and skin tissues of these cultivars at their ripe stage, respectively is provided. Statistical data is also shown, which correlates modulation in lactone content with that of fatty acid composition and content during fruit development and ripening in all the three mango cultivars.}, doi = {10.1016/j.dib.2016.09.018}, author = {Deshpande, A. B. and Chidley, H. G. and Oak, P. S. and Pujari, K. H. and Giri, A. P. and Gupta, V. S.} } @article {43030, title = {Decoding the morphological diversity in two dimensional crystalline porous polymers by core planarity modulation}, journal = {Angewandte Chemie - International Edition}, volume = {55}, year = {2016}, month = {JUN}, pages = {7806-7810}, doi = {10.1002/anie.201600087}, author = {Halder, Arjun and Kandambeth, Sharath and Biswal, Bishnu P. and Kaur, Gagandeep and Roy, Neha Chaki and Addicoat, Matthew A. and Salunke, Jagadish K. and Banerjee, Subhrashis and Vanka, Kumar and Heine, Thomas and Verma, Sandeep and Banerjee, Rahul} } @article {43623, title = {Design and fabrication of mechanically strong nano-matrices of linseed oil based polyesteramide blends}, journal = {Medchemcomm}, volume = {7}, year = {2016}, month = {SEP}, pages = {2299-2308}, abstract = {New nanomaterials of bio-origin with improved mechanical properties are in demand for biomedical application. Therefore, we propose to design and fabricate bioactive nano-matrices with good mechanical strength using polyesteramides derived from linseed oil. Polyesteramide was synthesized from linseed oil and blended with poly(L-lactide) and human serum albumin to enhance the mechanical strength, biodegradation, biocompatibility and hydrophilicity. The various blend solutions with and without drugs (triclosan and metronidazole) were electrospun into non-woven nano-matrices. The morphology of the nano-matrices represented smooth and fine nanofibers with the diameter ranging from 300 to 400 nm. Drug binding efficiency, cytotoxicity, hydrophilicity, thermal and mechanical studies indicated their suitability as biomaterials. To demonstrate their utility, the drug release kinetics and antibacterial properties were evaluated. The metronidazole loaded nano-matrices showed drug release up to 8 h, beyond which no release was observed until 72 h. Antibacterial studies were done using the drugs triclosan and metronidazole. The antibacterial activity of the drug loaded nanofiber mats increased with the increase in drug concentration. The uniqueness of the developed nano-matrices of polyesteramide blends is that their mechanical strength is 3-fold higher than that of the nano-matrices of poly(L-lactide), which is one of the essential features of these nano-matrices to be used as a biomaterial for biomedical applications.}, doi = {10.1039/c6md00380j}, author = {Killi, Naresh and Dhakare, Runali Arjun and Singam, Amarnath and Lokanadham, Metta and Chitikeshi, Harshavardhan and Gundloori, Rathna Venkata Naga} } @article {42942, title = {Design, synthesis and biological evaluation of novel azaspiro analogs of linezolid as antibacterial and antitubercular agents}, journal = {European Journal of Medicinal Chemistry}, volume = {122}, year = {2016}, month = {OCT}, pages = {475-487}, abstract = {

The design, synthesis and antimicrobial evaluation of a novel series of azaspiro analogues of linezolid (1) have been described. Linezolid comprises of a morpholine ring which is known for its metabolism related liabilities. Therefore, the key modification made in the linezolid structure was the replacement of morpholine moiety with its bioisostere, 2-oxa-6-azaspiro[3.3]heptane. Furthermore, the replacement of N-acetyl terminal of 1 with various aromatic or aliphatic functionalities was carried out. The title compounds were evaluated against a panel of Gram-positive and Gram-negative bacteria and Mycobacterium tuberculosis. Subsequent structure-activity relationship (SAR) studies identified several compounds with mixed antibacterial and antitubercular profiles. Compound 22 (IC50 0.72, 0.51, 0.88, 0.49 mu g/mL for Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, Bacillus subtilis, respectively) exhibited similar antibacterial profile as I. The N-acetyl derivative 18 was similar to 1 in antitubercular profile. Thus, the present study successfully demonstrated the use of azaspiro substructure in the medicinal chemistry of antibacterial and antitubercular agents. (C) 2016 Elsevier Masson SAS. All rights reserved.

}, doi = {10.1016/j.ejmech.2016.07.001}, author = {Gadekar, Pradip K. and Roychowdhury, Abhijit and Kharkar, Prashant S. and Khedkar, Vijay M. and Arkile, Manisha A. and Manek, Hardik and Sarkar, Dhiman and Sharma, Rajiv and Vijayakumar, V. and Sarveswari, S.} } @article {43443, title = {Design, synthesis, and biological evaluation of novel fluorinated pyrazole encompassing pyridyl 1,3,4-oxadiazole motifs}, journal = {Medicinal Chemistry Research}, volume = {25}, year = {2016}, month = {NOV}, pages = {2698-2717}, abstract = {A rational approach was adopted for the synthesis of 1-(2-(3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)-5-(pyridin-4-yl)-1,3,4-oxadiazol-3(2H)-yl)-3-(aryl)prop-2-en-1-ones (5a-n) using conventional heating as well as microwave irradiation techniques. Compounds 5a-n were tested for their in vitro antimicrobial activity and cytotoxicity. Compounds 5g showed most potent antibacterial activity, while compound 5k emerged as the most effective antifungal agent. The most active compounds 5f, 5g, 5l, and 5m were also screened against methicillin-resistant Staphylococcus aureus. Among these compounds, 5g and 5m inhibited the growth against MRSA at low level of cytotoxicity. A binary quantitative structure-activity relationship based recursive partitioning model was developed to probe the physico-chemical properties influencing the structure-activity relationship for this class of molecules, which was used to correctly classify active and inactive compounds.}, doi = {10.1007/s00044-016-1683-y}, author = {Desai, Nisheeth C. and Kotadiya, Ghanshyam M. and Trivedi, Amit R. and Khedkar, Vijay M. and Jha, Prakash C.} } @article { ISI:000368264800002, title = {Detection of clostridium tetani in human clinical samples using tetX specific primers targeting the neurotoxin}, journal = {Journal of Infection and Public Health}, volume = {9}, number = {1}, year = {2016}, month = {JUL}, pages = {105-109}, publisher = {ELSEVIER SCIENCE LONDON}, address = {84 THEOBALDS RD, LONDON WC1X 8RR, ENGLAND}, abstract = {

Tetanus resulting from ear injury remains an important health problem, particularly in the developing world. We report the successful detection of Clostridium tetani using tetX specific primers targeting the Cl. tetani neurotoxin. The sample was obtained from an ear discharge of a case of otogenic tetanus in a 2-year-old male child. Based on the culture results of the ear discharge, Gram staining and virulence testing by genotyping, a diagnosis of tetanus was confirmed. This is the first report from India on the successful detection of Cl. tetani in a human clinical sample using tetX specific primers targeting the Cl. tetani neurotoxin. (C) 2015 King Saud Bin Abdulaziz University for Health Sciences. Published by Elsevier Limited. All rights reserved.

}, keywords = {Cl. tetani, Neurotoxin, Otogenic tetanus, Trismus}, issn = {1876-0341}, doi = {10.1016/j.jiph.2015.06.014}, author = {Ganesh, Madhu and Sheikh, Nasira K. and Shah, Pooja and Mehetre, Gajanan T. and Dharne, Mahesh S. and Nagoba, Basavraj S.} } @conference { ISI:000382147300038, title = {Development of genetic programming based softsensor model for styrene polymerization process and its application in model based control}, booktitle = {2016 Indian Control Conference (ICC)}, year = {2016}, note = {2nd Indian Control Conference (ICC), Indian Inst Technol, Hyderabad, INDIA, JAN 04-06, 2016}, month = {JAN}, pages = {238-244}, publisher = {IEEE Control Syst Soc; Honeywell; Mathworks; ABB R \& D Div; GE; Mahindra Ecole Centrale}, organization = {IEEE Control Syst Soc; Honeywell; Mathworks; ABB R \& D Div; GE; Mahindra Ecole Centrale}, address = {345 E 47th ST, New York, NY 10017 USA}, abstract = {

In recent years, soft sensors have been established as a valuable alternative to the traditional hardware sensors for the acquisition of critical information regarding {\textquoteleft}{\textquoteleft}difficult-to-measure{\textquoteright}{\textquoteright} process variables and/or parameters in chemical process monitoring and control. Soft sensors can also be modified as a novel process identification tool for process monitoring and model based control. Often, in polymer industries the main polymerization reaction is highly nonlinear and complex to model accurately by the conventional {\textquoteleft}{\textquoteleft}first principles{\textquoteright}{\textquoteright} approach. In such cases, genetic programming (GP)-a novel artificial intelligence-based exclusively data driven modeling technique-can be employed for process identification. In this work GP-based soft sensors have been developed for a continuous styrene polymerization reactor. The resulting GP-based models (soft sensor) showed high prediction and generalization performances. The best performing model was successfully utilized in designing a model predictive control (MPC) scheme for the polymerization reactor.

}, keywords = {Artificial intelligence, genetic programming, Model Predictive Control, process identification, Styrene Polymerization}, isbn = {978-1-4673-7993-9}, author = {Ghugare, Suhas B. and Tambe, Sanjeev S.} } @article { ISI:000372756700003, title = {DFT based assay for tailor-made terpyridine ligand-metal complexation properties}, journal = {Molecular Simulations}, volume = {42}, number = {8}, year = {2016}, month = {MAY}, pages = {618-627}, publisher = {TAYLOR \& FRANCIS LTD}, type = {Article}, address = {4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND}, abstract = {

Electron-rich terpyridine ligand and its metal complexes have a potential to grow as responsive surfaces by adapting their physicochemical properties as a function of environment. The responsiveness is brought about by judicious molecular level designing that is currently hindered due to lack of information and control on terpyridine (TPy)-metal (M) interactions at single molecule level. So far there is no organised understanding on the binding of different metals with TPy ligand and ways to modulate it. Being a large conjugated [GRAPHICS] system, TPy has a large scope to be functionalised with electron exchanging groups to alter its electronic structure and consequently its binding with metal atoms. In first report of such a kind, using density functional theory (DFT), we demonstrate that convenient modulation of TPy-M binding is possible through functionalisation of TPy for [GRAPHICS] , Ru, Fe, Mo and Au. Electron donating groups viz., CH [GRAPHICS] , OCH [GRAPHICS] , C [GRAPHICS] H [GRAPHICS] , NH [GRAPHICS] and electron withdrawing groups viz., CF [GRAPHICS] , COOH, CN and NO [GRAPHICS] are considered for functionalisation of TPy ligand. Significantly, the present work focuses on the functionalisation at 4 and 4 [GRAPHICS] positions of TPy molecule. The role of such a functionalisation in influencing the ligands structure-property correlation is missing in the literature to the best of our knowledge. The present investigation quantifies that by pertinent functionalisation of TPy, TPy-M binding energies can be modified up to [GRAPHICS] 60kcal/mol. Our results reveal that functionalisation leads to a considerable charge redistribution within the TPy-M complex with carbon atoms in pyridine rings functioning as major electron sink/source with a corresponding red/blue shift of [GRAPHICS] stretching frequency. This modifies the red-ox, optical and other chemical properties of TPy-M complexes. In brief, the present report illustrates a way to design ligands such as TPy for diverse applications through tailor-made functionalisation using electronic structure methodology.

}, keywords = {Binding energy, charge redistribution, Density functional theory, functionalisation, Metal organic complexes, metal-ligand interactions, terpyridine}, issn = {0892-7022}, doi = {10.1080/08927022.2015.1067368}, author = {Joshi, Krati and Krishnamurty, Sailaja and Singh, Iksha and Selvaraj, Kaliaperumal} } @article { ISI:000370450600006, title = {Diastereoselective synthesis of beta-ether derivatives of artemisinin, an antimalarial drug: the effect of nitrile on stereoselectivity}, journal = {Asian Journal of Organic Chemistry}, volume = {5}, number = {2}, year = {2016}, month = {FEB}, pages = {201-206}, publisher = {WILEY-V C H VERLAG GMBH}, address = {POSTFACH 101161, 69451 WEINHEIM, GERMANY}, abstract = {

Malaria is a life-threatening disease affecting a major portion of the world{\textquoteright}s population with considerable loss of human life. Artemisinin, isolated from Artemisia annua, its oil- and water-soluble derivatives, and other known antimalarials are recommended for artemisinin combination therapy by the World Health Organization. We have established a method for the stereoselective synthesis of beta-ether derivatives of dihydroartemisinin in high yield and high diastereoselectivity. The reaction either in acetonitrile or dichloromethane/trichloroacetonitrile (6:1) mixtures at 0 degrees C or room temperature, respectively, furnished the antimalarial drugs artemether 3 or arteether 4 in high yield with a high diastereomeric ratio. The effect the nitrile has on the yield and stereoselectivity is mechanistically explained.

}, keywords = {antimalarials, arteethers, artemisinin, nitriles, trichloroacetimidates}, issn = {2193-5807}, doi = {10.1002/ajoc.201500415}, author = {Chand, Hemender R. and Bhattacharya, Asish K.} } @article { ISI:000376479400017, title = {Dietary flaxseed oil and fish oil ameliorates renal oxidative stress, protein glycation, and inflammation in streptozotocin-nicotinamide-induced diabetic rats}, journal = {Journal of Physiology and Biochemistry}, volume = {72}, number = {2}, year = {2016}, month = {JUN}, pages = {327-336}, publisher = {SERVICIO PUBLICACIONES UNIVERSIDAD NAVARRA}, address = {CAMPUS UNIV, CARRETERA DEL SADAR S-N, APARTADO 177, 31080 PAMPLONA, SPAIN}, abstract = {

Protective and prophylactic effects of omega-3 fatty acids on oxidative stress and inflammation are well known. We assessed beneficial effects of flaxseed oil and fish oil on streptozotocin (65 mg/kg; i.p.)-nicotinamide (110 mg/kg; i.p.) induced diabetic rats by studying renal expression of antioxidant and inflammatory genes. Diabetic rats given 10 \% flaxseed oil or 10 \% fish oil diet for 35 days showed significant decrease in renal lipid peroxidation. Flaxseed oil diet resulted in up-regulation of renal superoxide dismutase-1 (SOD-1) (activity and expression) and glutathione peroxidase-1 (GPx-1) expression. Furthermore, both diets up-regulated catalase (CAT) (activity and expression) and down-regulated heme oxygenase-1 (HO-1) expression. Both diets were able to limit the renal advanced glycation end products (AGEs) formation and reduced receptor of AGE (RAGE) protein expression significantly. Expressions of interleukin-6 (IL-6) and NF-kappa B p65 subunit were down-regulated significantly by flaxseed oil or fish oil diet. The histological tubular injuries were also lowered by both diets. These results suggest that dietary omega-3 fatty acids may slow the progression of diabetic nephropathy (DN) associated with oxidative stress, glycation, and inflammation in the kidney.

}, keywords = {Diabetes, Fish oil, Flaxseed oil, Glycation, Kidney, Streptozotocin}, issn = {1138-7548}, doi = {10.1007/s13105-016-0482-8}, author = {Jangale, Nivedita M. and Devarshi, Prasad P. and Bansode, Sneha B. and Kulkarni, Mahesh J. and Harsulkar, Abhay M.} } @article {43613, title = {Diethylamine-catalyzed environmentally benign synthesis of 1-oxo-hexahydroxanthenes and bis-coumarins at ambient temperature}, journal = {Research on Chemical Intermediates}, volume = {42}, year = {2016}, month = {JUL}, pages = {6313-6325}, abstract = {An extremely simple, economical and environmentally benign protocol has been described for one-pot synthesis of 1-oxo-hexahydroxanthenes by pseudo three-component condensation between salicylaldehydes and dimedone, cyclohexane-1,3dione or 5-methyl cyclohexane-1,3-dione using diethylamine as the catalyst. Based upon the mechanism of the reaction, the protocol has been extended towards the synthesis of tetraketones and bis-coumarins.}, doi = {10.1007/s11164-016-2464-4}, author = {Kupwade, Ravindra V. and Pandit, Kapil S. and Desai, Uday V. and Kulkarni, Makarand A. and Wadgaonkar, Prakash P.} } @article { ISI:000371228200017, title = {Differentiating process performance of various coagulants in removal of congo red and orange G dyes}, journal = {International Journal of Chemical Reactor Engineering}, volume = {14}, number = {1}, year = {2016}, month = {FEB}, pages = {195-211}, publisher = {WALTER DE GRUYTER GMBH}, address = {GENTHINER STRASSE 13, D-10785 BERLIN, GERMANY}, abstract = {

Two refractory azo dyes-Congo red and Orange G, especially at high concentrations were subjected to coagulation with different conventional coagulants and newer formulations developed from Aluminum sulfate, Iron (III) chloride, Aluminium chloride, Poly diallydimethylammonium chloride (Poly DADMAC) and Poly Aluminium Chloride (PAC). The highest COD reduction of 99 \% was obtained with PAC SAB 18 (Powder Grade PAC) for Congo red at pH 4.5 while the color removal of 99 \% was achieved with almost all the coagulants in the present study at specific pH within 3-8. The optimum dose for the iron-based coagulant is 200 mg/L while that of aluminum-based coagulants and PAC is 150-200 mg/L. Results showed that Orange G was more difficult to remove with a maximum COD removal of 65 \% and 35 \% color removal using various formulations. The combinational formulations of inorganic-inorganic and inorganic- organic produced a substantial enhancement in COD and color removal and reduced sludge. PAC-Fe30/70 produces the minimum sludge of 50 mL/g on Congo red. pH in the range 3-9 showed high reductions in COD and color (90-99 \%) for Congo red while jerky rise in COD and color reduction was observed in the case of Orange G after pH 9. An attempt to understand the dye coagulation mechanism has been made based on the specific difference in dye structure and cation speciation.

}, keywords = {coagulation, Congo red, dye removal, Orange G, Wastewater treatment}, issn = {2194-5748}, doi = {10.1515/ijcre-2015-0083}, author = {Prajapati, Kavita and Sorokhaibam, Laxmi Gayatri and Bhandari, Vinay M. and Killedar, D. J. and Ranade, Vivek V.} } @article { ISI:000377891600014, title = {Direct synthesis of dimethyl carbonate from CO2 and methanol over CeO2 catalysts of different morphologies}, journal = {Journal of Chemical Sciences}, volume = {128}, number = {6}, year = {2016}, month = {JUN}, pages = {957-965}, publisher = {INDIAN ACAD SCIENCES}, address = {C V RAMAN AVENUE, SADASHIVANAGAR, P B \#8005, BANGALORE 560 080, INDIA}, abstract = {

The direct synthesis of dimethyl carbonate (DMC) from carbon dioxide (CO2) and methanol is an attractive approach towards conversion of the greenhouse gas - CO2 into value-added chemicals and fuels. Ceria (CeO2) catalyzes this reaction. But the conversion efficiency of CeO2 is enhanced when the byproduct water in the reaction medium is separated by employing trapping agents like 2-cyanopyridine (2-CP). In this work, the influence of morphology of CeO2 on the direct synthesis of DMC in presence of 2-CP is reported. CeO2 catalysts of cube, rod, spindle and irregular morphology (Ce - C, Ce - R, Ce - S and Ce - N, respectively) were prepared, characterized and studied as catalysts in the said reaction conducted in a batch mode. Among all, Ce - S shows superior catalytic performance with nearly 100 mol\% of DMC selectivity. Catalytic activity correlates with the concentration of acid and base sites of medium strength as well as defect sites. Ce - S has an optimum number of these active sites and thereby shows superior catalytic performance.

}, keywords = {acid-base catalysis, ceria, CO2 utilization, Dimethyl carbonate, influence of morphology}, issn = {0974-3626}, doi = {10.1007/s12039-016-1094-0}, author = {Unnikrishnan, P. and Darbha, Srinivas} } @article { ISI:000371026700006, title = {Disassembly of micelles to impart donor and acceptor gradation to enhance organic solar cell efficiency}, journal = {Chemical Communications}, volume = {52}, number = {17}, year = {2016}, month = {JAN}, pages = {3486-3489}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

A transparent, conducting and low surface energy surface was prepared by disassembly of anionic micelles, which altered the orientation of the donor polymer and imparted gradation between the donor and acceptor. This configuration increased the solar cell device efficiency.

}, issn = {1359-7345}, doi = {10.1039/c5cc09603k}, author = {Arulkashmir, Arulraj and Krishnamoorthy, Kothandam} } @article {45851, title = {Disinfection of water using vortex diode as hydrodynamic cavitation reactor}, journal = {Asian Journal of Chemistry}, volume = {28}, year = {2016}, month = {AUG}, pages = {1867-1870}, type = {Article}, abstract = {Hydrodynamic cavitation offers distinct advantages for water disinfection and wastewater treatment particularly at large scales of operations. Vortex Diode is a fluidic device, which is conventionally used as a leaky non-return valve in nuclear industry. Recently this device was shown to be effective hydrodynamic cavitation device. In the present study, we have investigated use of cavitation in vortex diode for water disinfection application. Escherichia coli contaminated water is treated successfully using vortex diode. The operating parameters desirable for the disinfection are investigated. The performance is evaluated based on the reduction in the colony forming unit (CFU/mL) of E. coli count estimated by standard spread plate method. The presented results will be useful for identifying appropriate operating conditions for using vortex diode to effectively reduce the bacterial load and disinfect water.}, doi = {10.14233/ajchem.2016.19991}, author = {Gaikwad, V. and Ranade, V.} } @article { ISI:000372848000021, title = {Disruption of native beta-turns: consequence of folding competition between native and orthanilic acid proline-based pseudo beta-turn}, journal = {European Journal of Organic Chemistry}, number = {7}, year = {2016}, month = {MAR}, pages = {1380-1388}, publisher = {WILEY-V C H VERLAG GMBH}, address = {POSTFACH 101161, 69451 WEINHEIM, GERMANY}, abstract = {

Five tetrapeptides comprising beta-turn-forming elements and a pseudo beta-turn (C9 H-bonding) based on an SAntPro (orthanilic acid - proline) motif were designed and synthesized. Their extensive conformational investigation by single-crystal X-ray crystallography, solution-state 2D NMR spectroscopic, and nOe-restrained MD simulation studies revealed the formation of C14 or C9 folding and disruption of the native beta-turn (C10 H-bonding) architecture. The striking difference between the psi(psi(2)) angle of {\textquoteleft}{\textquoteleft}i + 2{\textquoteright}{\textquoteright} residues of native beta-turn and designed peptides suggest that formation of the native beta-turn is not favored. The results suggest that other turn-forming motifs can dramatically modulate the stability of the native beta-turn structure.

}, keywords = {Conformation analysis, hydrogen bonds, Peptidomimetics, structure elucidation}, issn = {1434-193X}, doi = {10.1002/ejoc.201501558}, author = {Ingole, Tukaram S. and Vijayadas, Kuruppanthara N. and Chaitanya, K. N. and Kotmale, Amol S. and Gawade, Rupesh L. and Gonnade, Rajesh G. and Rajamohanan, P. R. and Sanjayan, Gangadhar J.} } @conference {45852, title = {Diversity of arsenic resistant bacteria from Lonar lake: A meteorite impact alkaline crater lake in Indi}, booktitle = {Arsenic Research and Global Sustainability - Proceedings of the 6th International Congress on Arsenic in the Environment, AS 2016}, year = {2016}, month = {JUN}, publisher = {CRC Press/Balkema}, organization = {CRC Press/Balkema}, address = {Stockholm; Sweden}, abstract = {Lonar lake known for its meteorite impact origin and highly alkaline environment harbors a plethora of diverse organisms. Arsenic transforming microbe diversity from Lonar remains unexplored. We attempted to explore the microorganisms causing arsenic transformation using culture-dependent and independent approaches. Amongst the 67 microbes isolated, Bacillus infantis L4-18 and Bacillus solimangrovi L4-7b could oxidise 15 mM arsenite in 8 days. None of the cultures could reduce arsenate. All the other isolates resisted 2 mM arsenic. In the culture independent approach, microbial diversity revealed Bacteroides (41.9\%), followed by Proteobacteria (17.9\%), Firmicutes (14.2\%), Actinobacteria (13.9\%), occurring in the Lonar sediment sample. This study provides foundation to study microbial arsenic biogeochemical cycle along with other biochemical cycles and microbial function in Lonar lake eco system.}, url = {https://www.scopus.com/record/display.uri?eid=2-s2.0-85017026744\&origin=inward\&txGid=63266bcb17f730d2678898ea486dffa6}, author = {Bagade, A. V. and Paul, D. and Rikame, T. and Giri, A. P. and Dhotre, D. and Pawar, S. and Kodam, K.} } @article { ISI:000377374500003, title = {Does the position of the electron-donating nitrogen atom in the ring system influence the efficiency of a dye-sensitized solar cell? A computational study}, journal = {Journal of Molecular Modeling}, volume = {22}, number = {6}, year = {2016}, month = {JUN}, pages = {121}, publisher = {SPRINGER}, address = {233 SPRING ST, NEW YORK, NY 10013 USA}, abstract = {

We have reported a number of new metal-free organic dyes (2-6) that have cyclic asymmetric benzotripyrrole derivatives as donor groups with peripheral nitrogen atoms in the ring, fluorine and thiophene groups as pi-spacers, and a cyanoacrylic acid acceptor group. Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were employed to examine the influence of the position of the donor nitrogen atom and pi-conjugation on solar cell performance. The calculated electron-injection driving force (Delta G(inject)), electron-regeneration driving force (Delta G(regen)), light-harvesting efficiency (LHE), dipole moment (mu(normal)), and number of electrons transferred (Delta q) indicate that dyes 3, 4, and 6 have significantly higher efficiencies than reference dye 1, which exhibits high efficiency. We also extended our comparison to some other reported dyes, 7-9, which have a donor nitrogen atom in the middle of the ring system. The computed results suggest that dye 6 possesses a higher incident photon to current conversion efficiency (IPCE) than reported dyes 7-9. Thus, the use of donor groups with peripheral nitrogen atoms appears to lead to more efficient dyes than those in which the nitrogen atom is present in the middle of the donor ring system.

}, keywords = {DFT, Dye-sensitized solar cells, Organic dyes, Position effect, TD-DFT}, issn = {1610-2940}, doi = {10.1007/s00894-016-2976-2}, author = {Biswas, Abul Kalam and Barik, Sunirmal and Das, Amitava and Ganguly, Bishwajit} } @article { ISI:000374321000015, title = {Dr. V. Jagannathan (1921-2015) Obituary}, journal = {National Academy Science Letters-India}, volume = {39}, number = {2}, year = {2016}, month = {APR}, pages = {135-136}, publisher = {NATL ACAD SCIENCES INDIA}, address = {5 LAJPATRAI RD, ALLAHABAD 211002, INDIA}, issn = {0250-541X}, doi = {10.1007/s40009-016-0456-y}, author = {Rao, Mala and Deshpande, Vasanti and Ingle, Prabhakar} } @article {45854, title = {Draft genome sequence of arthrobacter enclensis NCIM 5488T for secondary metabolism}, journal = {Genome Announcements}, volume = {4}, year = {2016}, month = {JUN}, pages = {e00497-16}, type = {Article}, abstract = {Here, we report the draft genome sequence of Arthrobacter enclensis NCIM 5488T, an actinobacterium isolated from a marine sediment sample from Chorao Island, Goa, India. This draft genome sequence consists of 4,226,231 bp with a G+C content of 67.08\%, 3,888 protein-coding genes, 50 tRNAs, and 10 rRNAs. Analysis of the genome using bioinformatics tools such as antiSMASH and NaPDoS showed the presence of many unique natural product biosynthetic gene clusters.}, doi = {10.1128/genomeA.00497-16}, author = {Neurgaonkar, P. S. and Dharne, M. S. and Dastager, S. G.} } @article {43389, title = {Dynamic, reversible oxidative addition of highly polar bonds to a transition metal}, journal = {Journal of the American Chemical Society}, volume = {138}, year = {2016}, month = {DEC}, pages = {16140-16147}, abstract = {The combination of Pt complexes and indium trihalides leads to compounds that form equilibria in solution between their In X oxidative addition (OA) products (Pt indyl complexes) and their metal-only Lewis pair (MOLP) isomers (LnPt -> InX3). The position of the equilibria can be altered reversibly by changing the solvent, while the equilibria can be reversibly and irreversibly driven toward the MOLP products by addition of further donor ligands. The results mark the first observation of an equilibrium between MOLP and OA isomers, as well as the most polar bond ever observed to undergo reversible oxidative addition to a metal complex. In addition, we present the first structural characterization of MOLP and oxidative addition isomers of the same compound. The relative energies of the MOLP and OA isomers were calculated by DFT methods, and the possibility of solvent-mediated isomerization is discussed.}, doi = {10.1021/jacs.6b10609}, author = {Bertermann, Ruediger and Boehnke, Julian and Braunschweig, Holger and Dewhurst, Rian D. and Kupfer, Thomas and Muessig, Jonas H. and Pentecost, Leanne and Radacki, Krzysztof and Sen, Sakya S. and Vargas, Alfredo} } @article { ISI:000376882500147, title = {Dynamics of colonization and expression of pathogenicity related genes in fusarium oxysporum f.sp ciceri during chickpea vascular wilt disease progression}, journal = {Plos One}, volume = {11}, number = {5}, year = {2016}, month = {MAY}, pages = {Article Number: e0156490}, publisher = {PUBLIC LIBRARY SCIENCE}, address = {1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA}, abstract = {

Fusarium wilt caused by Fusarium oxysporum f.sp. ciceri (Foc) is a constant threat to chickpea productivity in several parts of the world. Understanding the molecular basis of chickpea-Foc interaction is necessary to improve chickpea resistance to Foc and thereby the productivity of chickpea. We transformed Foc race 2 using green fluorescent protein (GFP) gene and used it to characterize pathogen progression and colonization in wilt-susceptible (JG62) and wilt-resistant (Digvijay) chickpea cultivars using confocal microscopy. We also employed quantitative PCR (qPCR) to estimate the pathogen load and progression across various tissues of both the chickpea cultivars during the course of the disease. Additionally, the expression of several candidate pathogen virulence genes was analyzed using quantitative reverse transcriptase PCR (qRT-PCR), which showed their characteristic expression in wilt-susceptible and resistant chickpea cultivars. Our results suggest that the pathogen colonizes the susceptible cultivar defeating its defense; however, albeit its entry in the resistant plant, further proliferation is severely restricted providing an evidence of efficient defense mechanism in the resistant chickpea cultivar.

}, issn = {1932-6203}, doi = {10.1371/journal.pone.0156490}, author = {Upasani, Medha L. and Gurjar, Gayatri S. and Kadoo, Narendra Y. and Gupta, Vidya S.} } @article {43981, title = {Data on the effect of oral feeding of Arachidonic acid or Docosahexanoic acid on haematopoiesis in mice}, journal = {Data in Brief}, volume = {14}, year = {2017}, month = {OCT}, pages = {551-557}, type = {Journal Article}, abstract = {

Stem cells have peculiar property to self-renew and differentiate. It is important to control their fate in safe and effective ways for their therapeutic use. The mediators of essential polyunsaturated fatty acids (PUFAs) namely Arachidonic acid (AA) and Docosahexanoic acid (DHA) are known to play a role in haematopoiesis via various metabolic pathways [1]. However the direct effect of purified AA or DHA on haematopoiesis has not been well investigated yet. We have reported that oral administration of PUFAs enhanced haematopoiesis in mice [2]. Signaling Leukocyte Antigen Molecule (SLAM) (CD48-CD150+) phenotype consists of pure population of haematopoietic stem cells (HSCs). Herein we observed higher percentage of SLAM (CD48-CD150+) phenotype in the bone marrow (BM) cells of mice fed with AA or DHA compared to PBS fed control mice. Data from engraftment study depicts that BM from AA/DHA-fed mice showed higher absolute number of donor cells in recipient mice compared to control. The enhanced hematopoiesis observed in AA/DHA-fed mice was returned to normal when the mice were kept on normal diet for six weeks (after ten days of oral feeding). We confirmed GCMS (Gas Chromatography-Mass Spectroscopy) retention times of AA and DHA by co-injecting fatty acid extract from AA or DHA fed mice with purified AA or DHA standards respectively. Representative flow cytometry profile of Lin-Sca-1+c-kit+(LSK) cells showed higher expression of CXCR4 protein and ligands of Wnt, Notch1 signaling in BM of AA/DHA-fed mice

}, doi = {10.1016/j.dib.2017.08.009}, author = {Limbkar, K.}, editor = {Dhenge, A.,} } @article {43728, title = {DBU-mediated diastereoselective aldol-type cyanomethylation of isatins}, journal = {Journal of Organic Chemistry}, volume = {82}, year = {2017}, month = {APR}, pages = {4489-4496}, type = {Article}, abstract = {An efficient, metal-free approach to 3-substituted 3-hydroxybxindole by DBU-mediated highly diastereoselective addition of aryl acetonitrile to N-protected isatin under mild conditions has been developed. The reaction proceeds smoothly to produce respective cyanomethylated adducts in good yield and excellent diastereoselectivity. Further transformation of the cyanide group allowed the synthesis of an advance intermediate of corresponding (+/-) CPC analogue. The mechanistic insight :toward the aldol-type cyanomethylation, of N-tritylisatin with benzyl cyanide was obtained by DFT calculations.}, doi = {10.1021/acs.joc.7b00512}, author = {Rao, V. U. Bhaskara and Kumar, Krishna and Das, Tamal and Vanka, Kumar} } @article {44002, title = {Deciphering structural stability and binding mechanisms of potential antagonists with smoothened protein}, journal = {Journal of Biomolecular Structure and Dynamics}, year = {2017}, month = {SEP}, pages = {1-21}, type = {Article in Press}, abstract = {Identification of new potential inhibitors against Hedgehog pathway activator protein Smoothened (SMO) is considered to be of higher importance to improvise the future cancer therapeutics. Different SMO inhibitors/drugs (e.g. Cyclopamine, Vismodegib, Taladegib) used till date are found to be associated with several drug-related resistivity and toxicity. To explore the ability of new drug/inhibitor molecules, which can show better/similar binding and dynamic stability as compared to known inhibitors, virtual screening against SMO is performed followed by the comparative docking and molecular dynamic studies. {\textquoteleft}ZINC12368305{\textquoteright} is found to be the best molecule among the entire data-set, as it shows the highest binding affinity and stable conformations. Here, an integrative approach using Dynamic Graph Theory is introduced to gain the molecular insights of the structural integrity of these protein complexes at the residue level by analyzing the corresponding Protein Contact Networks along the Molecular Dynamics trajectories. The study further focuses to understand the detailed binding mechanisms of available inhibitor/drug molecules along with the newly predicted molecule. It is observed that a unique big cluster of low fluctuating residues at the vicinity of the drug binding pocket of the SMO in ZINC12368305-bound complex is present and driving it toward a more stable region. A close inspection on this site reveals the presence of a stable Pi{\textendash}Pi interaction between the pyrazole group-associated phenanthrene ring of ZINC12368305 and aromatic ring of Phe484 of SMO, which could be the potential factor of ZINC12368305 to create a more stable complex with SMO as compared to the other inhibitors.}, keywords = {inhibitors, Pi{\textendash}Pi Interaction, Smoothened Protein, Structural stability}, doi = {10.1080/07391102.2017.1372310}, author = {Sinha, N.}, editor = {Chowdhury, S.} } @article {45716, title = {Defect induced modification of structural, topographical and magnetic properties of zinc ferrite thin films by swift heavy ion irradiation}, journal = {Nuclear Instruments \& Methods In Physics Research Section B-Beam Interactions With Materials And Atoms}, volume = {396}, year = {2017}, month = {APR }, pages = {68-74}, type = {Article}, abstract = {

Swift heavy ion irradiation provides unique ways to modify physical and chemical properties of materials. In ferrites, the magnetic properties can change significantly as a result of swift heavy ion irradiation. Zinc ferrite is an antiferromagnet with a Neel temperature of 10 K and exhibits anomalous magnetic properties in the nano regime. Ion irradiation can cause amorphisation of zinc ferrite thin films; thus the role of crystallinity on magnetic properties can be examined. The influence of surface topography in these thin films can also be studied. Zinc ferrite thin films, of thickness 320 nm, prepared by RF sputtering were irradiated with 100 MeV Ag ions. Structural characterization showed amorphisation and subsequent reduction in particle size. The change in magnetic properties due to irradiation was correlated with structural and topographical effects of ion irradiation. A rough estimation of ion track radius is done from the magnetic studies. (C) 2017 Elsevier B.V. All rights reserved.

}, keywords = {Spin glass, Swift heavy ion, Zinc Ferrite}, issn = {0168-583X}, doi = {10.1016/j.nimb.2017.01.046}, author = {Raghavan, Lisha and Joy, P. A. and Vijaykumar, B. Varma and Ramanujan, R. V. and Anantharaman, M. R.} } @inbook {45805, title = {Defluoridation of drinking water using fe-al mixed metal hydroxides}, booktitle = { Novel Water Treatment and Separation Methods: Simulation of Chemical Processes}, year = {2017}, pages = {77-100}, edition = {1st}, chapter = {Defluoridation of drinking water using fe-al mixed metal hydroxides}, abstract = {In this chapter, we report findings from study carried out on removal of fluoride from drinking or potable water using Fe-Al mixed metal hydroxides. For experimental analysis, the product mixed Fe-Al hydroxides was prepared by applying a co-precipitation method. The resulting metal hydroxide was thoroughly characterized using analytical tests of X-ray diffraction (XRD), scanning electron microscopy (SEM), and Brunauer-Emmett-Teller (BET) surface area analysis. In order to characterize the equilibrium behavior of adsorbent, we study experimentally the effects of different operating parameters. The selected parameters for analysis are adsorbent loading, initial fluoride concentration, pH of the solution, and interfering ions (usually present in groundwater). The equilibrium adsorption data was later fitted for Langmuir adsorption isotherm, and experimental observations show a maximum fluoride adsorption capacity of 2.05 mg.g-1. The experimental results reveal that the adsorption dynamics follows a pseudo-second-order kinetic model.}, isbn = {978-177188578-2}, doi = {10.1201/9781315225395}, author = {Telang, T. and Deosarkar, M.P. and Shetty, R. and Kamble, S.P.} } @article {43856, title = {Degradation of metaldehyde in water by nanoparticle catalysts and powdered activated carbon}, journal = {Environmental Science and Pollution Research}, volume = {24}, year = {2017}, month = {JUL}, pages = {17861-17873}, type = {Article}, abstract = {Metaldehyde, an organic pesticide widely used in the UK, has been detected in drinking water in the UK with a low concentration (< 1 mu g L-1) which is still above the European and UK standard requirements. This paper investigates the efficiency of four materials: powdered activated carbon (PAC) and carbon-doped titanium dioxide nanocatalyst with different concentrations of carbon (C-1.5, C-40, and C-80) for metaldehyde removal from aqueous solutions by adsorption and oxidation via photocatalysis. PAC was found to be the most effective material which showed almost over 90\% removal. Adsorption data were well fitted to the Langmuir isotherm model, giving a q (m) (maximum/saturation adsorption capacity) value of 32.258 mg g(-1) and a K-L (Langmuir constant) value of 2.013 L mg(-1). In terms of kinetic study, adsorption of metaldehyde by PAC fitted well with a pseudo-second-order equation, giving the adsorption rate constant k(2) value of 0.023 g mg(-1) min(-1), implying rapid adsorption. The nanocatalysts were much less effective in oxidising metaldehyde than PAC with the same metaldehyde concentration and 0.2 g L-1 loading concentration of materials under UV light; the maximum removal achieved by carbon-doped titanium dioxide (C-1.5) nanocatalyst was around 15\% for a 7.5 ppm metaldehyde solution.}, doi = {10.1007/s11356-017-9249-1}, author = {Li, Zhuojun and Kim, Jong Kyu and Chaudhari, Vrushali and Mayadevi, Suseeladevi and Campos, Luiza C.} } @article {43791, title = {On demand electrochemical release of drugs from porous reduced graphene oxide modified flexible electrodes}, journal = {Journal of Materials Chemistry B}, volume = {5}, year = {2017}, month = {AUG}, pages = {6557-6565}, type = {Article}, abstract = {Despite the advantages of an electrochemical control for drug release, only a handful of electrochemical-based release systems have been developed so far. We report herein on the development of an electrochemically activatable platform for on-demand delivery of drugs. It is based on flexible gold thin film electrodes coated with porous reduced graphene oxide (prGO) nanosheets onto which the drug of interest has been integrated beforehand. Two different drugs are investigated here: ondansetron hydrochloride (ODS), a selective 5-HT3 receptor antagonist used for preventing nausea and vomiting caused by chemotherapy and radiotherapy, and ampicillin (AMP), an antibiotic to prevent and treat a number of bacterial infections such as respiratory tract infections, urinary tract infections, and meningitis. In the case of ODS, application of a negative potential bias of -0.8 V results in a sustained slow ODS release with an ODS flux of 47 mu g cm(-2) h(-1). In the case of AMP, we show that polyethyleneimine modified prGO (prGO/PEI) is an extremely efficient matrix. Upon the application of +0.8 V, 24\% of AMP could be released from the electrical interface in a time span of 2 h. The released AMP kept its antibacterial activity as demonstrated by antimicrobial tests. These examples illustrate the major benefits of the developed approach for biomedical applications.}, doi = {10.1039/c7tb00687j}, author = {Boulahneche, Samia and Jijie, Roxana and Barras, Alexandre and Chekin, Fereshteh and Singh, Santosh K. and Bouckaert, Julie and Medjram, Mohamed Salah and Kurungot, Sreekumar and Boukherroub, Rabah and Szunerits, Sabine} } @article {43955, title = {Demonstrating the role of anchoring functionality in interfacial electron transfer dynamics in newly synthesized BODIPY-TiO2 nanostructure composite}, journal = {New Journal of Chemistry}, volume = {41}, year = {2017}, month = {MAY}, type = {Article}, abstract = {New Bodipy derivatives (Dye 1 and 2) having catechol or resorcinol functionality for anchoring to the nanostructured (NS) TiO2 surfaces have been synthesized. Extended conjugation at one of the two pyrrole rings at the C3 position has helped us in achieving the desired control in tuning the optical and redox properties of the BODIPY based dye molecules. Relative emission quantum yields (em1 = ~52 {\textpm} 2\% and em2 = 54 {\textpm} 2\%) are found to be much higher in polar aprotic solvent (acetonitrile), while this are found to be substantially lower for dye 1 in polar protic solvent. Steady state optical absorption studies reveal the formation of a strong charge transfer complex between dye 1 and NS-TiO2, while this interaction is much weaker for dye 2. Transient absorption studies have been carried out for 1/NS-TiO2 and 2/NS-TiO2 systems following excitation with a laser source of 400 nm for understanding the charge transfer dynamics. Results of the transient absorption spectral studies helped in elucidating role of anchoring functionality in influencing the dynamics of the interfacial electron transfer and the charge recombination process in ultrafast time scale.}, doi = {10.1039/C7NJ00668C}, author = {Ghosh, Hirendra N. and Das, Amitava and Aute, Sunil and Maity, Partha} } @article {44088, title = {Dendrimeric amide- and carbamate-linked lysine-based efficient molecular transporters}, journal = {Organic \& Biomolecular Chemistry}, volume = {15}, year = {2017}, month = {DEC}, pages = {9579-9584}, type = {Article}, abstract = {

Amide- and carbamate-linked dendrimeric oligomers are reported as molecular transporters. They effectively complex with pDNA and transport it into cells at an efficiency superior to Lipofectamine, when complexation is carried out by incubation overnight. The carbamate-linked K2C is superior to amide-linked K2A; their pDNA complexes have very low associated cytotoxicity.

}, doi = {10.1039/c7ob02552a}, author = {Yadav, Amit Kumar and Dey, Namit and Chattopadhyay, Sabyasachi and Ganguli, Munia and Fernandes, Moneesha} } @article {43829, title = {Deployment of underground coal gasification in India}, journal = {Current Science}, volume = {113}, year = {2017}, month = {JUL}, pages = {218-227}, type = {Article}, doi = {10.18520/cs/v113/i02/218-227}, author = {Singan, Akshay and Ranade, Vivek V.} } @article {43854, title = {Description of Lysinibacillus telephonicus sp nov., isolated from the screen of a cellular phone}, journal = {International Journal of Systematic and Evolutionary Microbiology}, volume = {67}, year = {2017}, month = {JUL}, pages = {2289-2295}, type = {Article}, abstract = {A novel bacterial strain, designate dS5H2222(T), was isolated form the screen of a cellular phone. The cells were Gram-stainpositive, rod-shaped, aerobic and motile, and endospores are formed. S5H2222(T) grew as pale white colonies on trypticase soy agar and the best growth was observed at 37 degrees C (10- 55 degrees C) and at pH 7.0 (5.0-9.0). S5H2222(T) could tolerate up to 10\% (w/v) NaCl. Phylogenetic analysis based on 16S rRNA gene sequences placed this strain within the genus Lysinibacillus and it exhibited high 16S rRNA gene sequence similarity to Lysinibacillus halotolerans LAM612(T) (97.8 \%), Lysinibacillus chungkukjangi2RL3-2(T) (97.4 \%) and Lysinibacillus sinduriensis BLB-1(T) (97.2 \%). TheDNA- DNA relatedness of the strain with L. halotolerans JCM 19611(T), L. chungkukjangi KACC 16626(T) and L. sinduriensis KACC 16611(T) was 57, 64 and 55\% respectively. The genomic DNA G+C content was 39.8 mol\%. The major fatty acids of S5H2222(T) were iso-C-15:0, anteiso-C-15:0, iso-C-16:0 and anteiso-C-17:0. MK-7 was the only menaquinone and the main polar lipids were diphosphatidylglycerol, phosphatidylglycerol and phosphatidylethanolamine, four unidentified polar lipids were also present. The diagnostic amino acids in the cell wall peptidoglycan contained Lys-Asp (type A4 alpha). On the basis of the results of the phenotypic and genotypic characterizations, it was concluded that S5H2222(T) represents a novel species of the genus Lysinibacillus, for which the name Lysinibacillus telephonicus sp. nov. is proposed. The type strain is S5H2222(T) (=MCC 3065 T =KACC 18714(T)=LMG 29294(T)).}, doi = {10.1099/ijsem.0.001943}, author = {Rahi, Praveen and Kurli, Rashmi and Khairnar, Mitesh and Jagtap, Shubhangi and Pansare, Aabeejjeet N. and Dastager, Syed G. and Shouche, Yogesh S.} } @article {43806, title = { Design and development of trivalent aluminum ions induced self healing polyacrylic acid novel hydrogels}, journal = {POLYMER}, volume = {126}, year = {2017}, month = {SEP}, pages = { 196-205}, type = {Journal Article}, chapter = {196-205}, abstract = {

Development of ionically crosslinked superabsorbent polyacrylic acid (PAA) self-healing hydrogels using trivalent aluminum ions was investigated. The PAA hydrogels exhibited excellent self-healing behavior depending on the amount of the aluminum within the matrix. The migration of these ions within the polymer matrix was responsible for the physical crosslinking of the hydrogel and the origin of self healing ability. The PAA-Al hydrogels were insoluble in water and exhibited significantly high degree of swelling (similar to 4000\%). Hydrogel also exhibited good mechanical properties with high level of elongation. Excellent self-healing efficiency was observed under dynamic as well as oscillatory Theological measurements. The presence of Al ions within PAA hydrogel facilitated the self-healing ability because of the ionic interaction in these gels which plays the key role of dynamic reversible sacrificial bonds which reforms upon reversal of the deformative force. (C) 2017 Elsevier Ltd. All rights reserved.

}, keywords = {Aluminum chloride, Behavior, Complex, Composite, crosslinking, Delivery, High-Mechanical Strength, hydrogels, Network, Polyacrylic acid, Polymeric Materials, Self-healing, swelling, Tough; pH}, issn = {0032-3861}, doi = {10.1016/j.polymer.2017.08.045}, author = {Anjum, Sadiya and Gurave, Pramod and Badiger, Manohar V. and Tiwari, Neha and Gupta, Bhuvanesh} } @inbook {43944, title = {Designing multicomponent nanosystems for rapid detection of circulating tumor cells}, booktitle = {Methods in Molecular Biology }, volume = {1530}, year = {2017}, pages = {271-281}, abstract = {

Detection of circulating tumor cells (CTCs) in the blood circulation holds immense promise as it predicts the overall probability of patient survival. Therefore, CTC-based technologies are gaining prominence as a {\textquotedblleft}liquid biopsy{\textquotedblright} for cancer diagnostics and prognostics. Here, we describe the design and synthesis of two distinct multicomponent magnetic nanosystems for rapid capture and detection of CTCs. The multifunctional Magneto-Dendrimeric Nano System (MDNS) composed of an anchoring dendrimer that is conjugated to multiple agents such as near infrared (NIR) fluorescent cyanine 5 NHS (Cy5), glutathione (GSH), transferrin (Tf), and iron oxide (Fe3O4) magnetic nanoparticle (MNP) for simultaneous tumor cell-specific affinity, multimodal high resolution confocal imaging, and cell isolation. The second nanosystem is a self-propelled microrocket that is composed of carbon nanotube (CNT), chemically conjugated with targeting ligand such as transferrin on the outer surface and Fe3O4 nanoparticles in the inner surface. The multicomponent nanosystems described here are highly efficient in targeting and isolating cancer cells thus benefiting early diagnosis and therapy of cancer.

}, doi = {10.1007/978-1-4939-6646-2_16}, author = {Banerjee, Shashwat S. and Khobragade, Vrushali and Khandare, Jayant J.} } @article {43845, title = {Determination of onset temperature from the entropy for fragile to strong liquids}, journal = {Journal of Chemical Physics}, volume = {147}, year = {2017}, month = {JUL}, pages = {Article Number: 024504}, type = {Article}, abstract = {

In this paper, we establish a connection between the onset temperature of glassy dynamics with the change in the entropy for a wide range of model systems. We identify the crossing temperature of pair and excess entropies as the onset temperature. Below the onset temperature, the residual multiparticle entropy, the difference between excess and pair entropies, becomes positive. The positive entropy can be viewed as equivalent to the larger phase space exploration of the system. The new method of onset temperature prediction from entropy is less ambiguous, as it does not depend on any fitting parameter like the existing methods. Published by AIP Publishing.

}, doi = {10.1063/1.4991848}, author = {Banerjee, Atreyee and Nandi, Manoj Kumar and Sastry, Srikanth and Bhattacharyya, Sarika Maitra} } @article {43473, title = {Determination of the absolute configuration of gliomasolide D through total syntheses of the C-17 epimers}, journal = {Journal of Natural Products}, volume = {80}, year = {2017}, month = {FEB}, pages = {560-564}, abstract = {The absolute configuration at C-17, the carbon bearing the distal hydroxy group of the 14-membered natural product gliomasolide D, was assigned as R by comparison of C-13 NMR shifts and specific rotation values of the epimers at C-17. The first total synthesis of gliomasolide D along with its C-17 epimer, regioselective macrocyclization (18 membered vs 14 membered), and regioselective Wacker oxidation are highlights of the present work.}, doi = {10.1021/acs.jnatprod.6b00926}, author = {Seetharamsingh, B. and Ganesh, Routholla and Reddy, D. Srinivasa} } @article {43702, title = {Determination of triazines and triazoles in grapes using atmospheric pressure matrix-assisted laser desorption/ionization high-resolution mass spectrometry}, journal = {Journal of Aoac International}, volume = {100}, year = {2017}, month = {MAY}, pages = {640-646}, type = {Article}, abstract = {A chromatography-free atmospheric pressure matrix-assisted laser desorption/ionization high-resolution mass spectrometry (AP-MALDI HRMS) method is described for the simultaneous and quantitative detection of triazines and triazoles in grapes. The analytes were detected reproducibly with high mass accuracy (mass error within 5 ppm) and further confirmed by collision-induced dissociation fragmentation in tandem MS. The LODs and LOQs for all the analytes were found to be in the nanogram per gram level (15-20 ng/g LOQ). Internal standard normalized high-resolution accurate mass extracted (HR-AM) peak intensities of the detected ions were used to generate the concentration response curves. Linearity (with R-2 values around 0.99) was obtained for these curves within a concentration range of 20-200 ng/g of the individual analytes. The accuracy and precision of the method were further established using QC samples. Validation and performance comparison of the AP-MALDI HRMS method with an existing standard method using LC with :triple quadrupole MS was carried out (evaluating sensitivity, accuracy, precision, and analysis time) using 20 table-grape field samples after QuEChERS extraction.}, doi = {10.5740/jaoacint.17-0047}, author = {Mahale, Vishal and Singh, Ajeet and Phadke, Gayatri S. and Ghanate, Avinash D. and Oulkar, Dasharath P. and Banerjee, Kaushik and Panchagnula, Venkateswarlu} } @article {43945, title = {Developing techno-economically sustainable methodologies for deep desulfurization using hydrodynamic cavitation}, journal = {Fuel}, volume = {210}, year = {2017}, month = {DEC}, pages = {482-490}, type = {Journal Article}, abstract = {The present work, for the first time, describes the efficacy of the cavitation process and compares the cavitation yield for two types of cavitation devices-one employing linear flow for the generation of cavities and other employing vortex flow. The process involves pre-programmed mixing of the organic and aqueous phases, and can be carried out using simple mechanical cavitating devices such as orifice or vortex diode. The process essentially exploits in situ generation of oxidising agents such as hydroxyl radicals for oxidative removal of sulfur. The efficiency of the process is strongly dependent on the nature of device apart from the nature of the organic phase. The effects of process parameters and engineering designs were established for three organic solvents (n-octane, toluene, n-octanol) for model sulfur compound-Thiophene. A very high removal to the extent of 95\% was demonstrated. The results were also verified using commercial diesel. The cavitation yield is significantly higher for vortex diode compared to the orifice. The process has potential to provide a green approach for desulfurization of fuels or organics without the use of catalyst or external chemicals/reagents apart from newer engineering configurations for effective implementation of hydrodynamic cavitation in industrial practice and also appears to be economically sustainable.}, keywords = {Fuel, Oxidation, Petroleum, Pollution Control, Sulphur Removal}, doi = {10.1016/j.fuel.2017.08.106}, author = {Suryawanshi, N.B.}, editor = {Bhandari, V. M.} } @conference {45807, title = {Development of ARM based embedded controller for mass flow controller system}, booktitle = {9th International Conference on Trends in Industrial Measurement and Automation, TIMA 2017.}, year = {2017}, month = {OCT}, publisher = {Institute of Electrical and Electronics Engineers Inc.}, organization = {Institute of Electrical and Electronics Engineers Inc.}, address = {Chennai, India.}, abstract = {The purpose for this paper is to describe the central Embedded Controller development done for Mass Flow Controllers (MFCs) M100B system. Work caters to control M100B MFCs being used for one of the systems at National Chemical Laboratory. M100B MFC accurately measures and controls the mass flow rates of gases. The central controller for this system is non functional and technology is outdated and hence new central embedded controller is developed for the system. Development is done using ARM7 32-bit RISC microcontroller Philips LPC2148, as low power and high frequency design. Serial ADCs are interfaced to ARM microcontroller. LCD display 20{\texttimes}4 is used for display of run status, diagnostic and error messages. Touch keypad is designed and interfaced for setting of mass flow rate for different MFCs against MFC number selected by keypad. The software development is done using Keil micro vision 4. This ARM based controller is a real time system with display of diagnostic and error messages.}, isbn = {978-150903001-9}, doi = {10.1109/TIMA.2017.8064779}, author = {Iyer, N. and Shinde, S. and Dhawale, T. and Shelar, N.} } @article {43853, title = {Development of metarhizium anisopliae as a mycoinsecticide: from isolation to field performance}, journal = {Jove-Journal of Visualized Experiments}, year = {2017}, month = {JUL}, pages = {Article Number: e55272}, type = {Article}, abstract = {A major concern when developing commercial mycoinsecticides is the kill speed compared to that of chemical insecticides. Therefore, isolation and screening for the selection of a fast-acting, highly virulent entomopathogenic fungus are important steps. Entomopathogenic fungi, such as Metarhizium, Beauveria, and Nomurea, which act by contact, are better suited than Bacillus thuringiensis or nucleopolyhedrosis virus (NPV), which must be ingested by the insect pest. In the present work, we isolated 68 Metarhizium strains from infected insects using a soil dilution and bait method. The isolates were identified by the amplification and sequencing of the ITS1-5.8S-ITS2 and 26S rDNA region. The most virulent strain of Metarhizium anisopliae was selected based on the median lethal concentration (LC50) and time (LT50) obtained in insect bioassays against III-instar larvae of Helicoverpa armigera. The mass production of spores by the selected strain was carried out with solid-state fermentation (SSF) using rice as a substrate for 14 days. Spores were extracted from the sporulated biomass using 0.1\% tween-80, and different formulations of the spores were prepared. Field trials of the formulations for the control of an H. armigera infestation in pigeon peas were carried out by randomized block design. The infestation control levels obtained with oil and aqueous formulations (78.0\% and 70.9\%, respectively) were better than the 63.4\% obtained with chemical pesticide.}, doi = {10.3791/55272}, author = {Tupe, Santosh G. and Pathan, Ejaj K. and Deshpande, Mukund V.} } @article {43567, title = {Development of (quinolinyl)amido-based pincer palladium complexes: a robust and phosphine-free catalyst system for C{\textendash}H arylation of benzothiazoles}, journal = {New Journal of Chemistry}, year = {2017}, month = {MAR}, abstract = {(Quinolinyl)amido-ligated palladium(II) complexes have been synthesized and applied in the catalytic C{\textendash}H bond arylation of benzothiazoles. The tridentate ligand precursors R2N-C(O)CH2-(NH)-C9H6N [(R2NNN8-Q){\textendash}H; R2N = morpholinyl, Me-N-piperazinyl] and the pincer palladium complexes [κN,κN,κN-{R2N-C(O)CH2-(μ-N)-C9H6N}]PdX [(R2NNN8-Q)PdX {R2N = Et2N, morpholinyl, Me-N-piperazinyl; X = OAc or Cl}] were efficiently synthesized, and characterized by various analytical techniques. The iodo derivative (Et2NNN8-Q)PdI was obtained in excellent yield by the treatment of the complex (Et2NNN8-Q)PdCl with KI. The molecular structures of complexes (Et2NNN8-Q)Pd(OAc) (2a), (Et2NNN8-Q)PdCl (3a) and (Et2NNN8-Q)PdI (4a) were elucidated by X-ray crystallography. Complex 3a was found to be the most efficient catalyst for direct C{\textendash}H bond arylation of substituted benzothiazoles with diverse aryl iodides using a mild base, K2CO3. The working catalyst system 3a is highly robust and can be recycled and reused several times for the arylation of benzothiazole without loss of catalytic activity. Preliminary mechanistic investigations using controlled studies and kinetic analysis have been performed, which greatly support a molecular mechanism for the arylation.}, doi = {10.1039/C7NJ00452D}, author = {Pandiri, Hanumanprasad and Soni, Vineeta and Gonnade, Rajesh G. and Punji, Benudhar} } @article {43935, title = {DFT study on the effect of relative positions of methyl-, nitro- and N{\textrightarrow}oxide groups on the molecular structure, thermal/kinetic stability, crystal density, heat of decomposition and performance characteristics of triazolones}, journal = {Molecular Physics}, volume = {115}, year = {2017}, month = {APR}, pages = {1-10}, type = {Article}, abstract = {Methyl-, nitro- and N{\textrightarrow}oxide substituted triazolones are of interest in the contest of high-energy density compounds and have been found to have true local energy minima at the B3LYP/aug-cc-pVDZ level. The optimised structures, harmonic frequencies and thermodynamic values for all the model molecules have been obtained in their ground state. The velocity of detonation (D) and detonation pressure (P) have been evaluated by the Kamlet{\textendash}Jacob equations using the crystal density and the heat of explosion. The estimated performance properties are higher (D = 9.92{\textendash}10.27 km/s, P = 48.10{\textendash}52.52 GPa) compared with 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (D = 9.20 km/s, P = 42.0 Gpa). The higher densities are possibly due to the intramolecular hydrogen bonds and the layered structures in the crystal lattice. We speculate that the calculated heat of explosion and the density are for the gas phase compounds and in the reality they should be for the solid phase which would diminish the magnitude of the calculated values. The {\textendash}N{\textrightarrow}O and {\textendash}NO2 group leads to the desirable consequences of higher heat of explosion and diminished sensitivities. The substituting of N{\textendash}H hydrogen atom(s) of triazolones for a {\textendash}CH3 group decreases melting point, heat of formation and density; however, the methyl group increases the thermal stability.}, doi = {10.1080/00268976.2017.1314032}, author = {Ravi, P.} } @article {43504, title = {Diastase induced green synthesis of bilayered reduced graphene oxide and its decoration with gold nanoparticles}, journal = {Journal of Photochemistry and Photobiology B-Biology}, volume = {166}, year = {2017}, month = {JAN}, pages = {252-258}, abstract = {In this paper, we report an enzyme dependent, green one-pot deoxygenation cum decoration method to synthesize diastase-conjugated reduced graphene oxide (DRG) nanosheets, DRG/gold nanoparticles (DRG/Au) composite. The DRG synthesis was completed in 7 h under heating at 90 degrees C on water bath. Selected area electron diffraction (SAED) and Atomic force microscopy (AFM) study has revealed the formation of bilayered reduced graphene oxide sheets. Transmission electron microscopy (TEM) images of DRG/Au composite have shown the uniform decoration of gold nanoparticles (AuNPs) onto the DRG nanosheet surface. Fourier transform infrared spectroscopy (FTIR) and Raman results additionally have shown the functionalization of enzyme molecules onto the DRG nanosheet surface after reduction making it as an effective platform towards the efficient binding of gold nanoparticles. In vitro cytotoxicity studies by MIT assay on A549 and HCT116 cell lines exhibited that the cytotoxicity of the prepared graphene oxide (GO), DRG and DRG/Au is dose dependant. These results have shown that this synthetic method is effective for the production of large scale graphene in a low cost, simple and green method. Since this process avoids the use of hazardous and toxic substances, the produced DRG/Au composites are likely to offer various potential applications in biology and medicine. (C) 2016 Published by Elsevier B.V}, doi = {10.1016/j.jphotobiol.2016.12.008}, author = {Maddinedi, Sireesh Babu and Mandal, Badal Kumar and Patil, Sagar Hindurao and Andhalkar, Vaibhav Vilas and Ranjan, Shivendu and Dasgupta, Nandita} } @article {43656, title = {Diastereoselective synthesis of chiral 2,3-disubstituted lndolines via formal [3+2]-cycloaddition of arynes with gamma-amino-alpha,beta-unsaturated esters}, journal = {Journal of Organic Chemistry}, volume = {82}, year = {2017}, month = {JUN}, pages = {5940-5946}, chapter = {5940-5946}, abstract = {A one step formal [3+2]-annulation protocol for the synthesis of 2,3-disubstituted indolines is described. The in situ generated aryne acts as a two-atom component, and gamma-amino-alpha,beta-unsaturated esters acting as a three-atom component to construct indoline units in a highly regio- and diastereoselective manner with yields ranging from 63 to 80\%.}, issn = {0022-3263}, doi = {10.1021/acs.joc.7b00439}, author = {Aher, Ravindra D. and Suryavanshi, Gurunath M. and Sudalai, Arumugam} } @article {43930, title = {Diethylamine Dess-Martin periodinane: an efficient catalyst-oxidant combination in a sequential, one-pot synthesis of difficult to access 2-amino-3,5-dicarbonitrile-6-sulfanylpyridines at ambient temperature}, journal = {RSC Advances}, volume = {7}, year = {2017}, month = {AUG}, pages = {38877-38883}, type = {Article}, abstract = {Herein, diethylamine Dess{\textendash}Martin periodinane has been demonstrated for the first time as an efficient catalyst{\textendash}oxidant combination in a sequential, one-pot synthesis of medicinally privileged but difficult to access 2-amino-3,5-dicarbonitrile-6-sulfanylpyridines via a pseudo-four component reaction between 2,6-disubstituted benzaldehydes, malononitrile, and thiols. Ambient reaction conditions, excellent yields, and total avoidance of conventional isolation as well as purification are the noteworthy merits of this developed protocol.}, doi = {10.1039/C7RA07738F}, author = {Kupwade, Ravindra V. and Khot, Supriya and Kulkarni, M. A. and Desai, Uday V. and Wadgaonkar, Prakash P.} } @article {44134, title = { Differential accumulation of vimentin fragments in preeclamptic placenta}, journal = {Cytoskeleton}, volume = {74}, year = {2017}, month = {NOV}, pages = {420-425}, type = {Article}, abstract = {Preeclampsia is a pregnancy complication that is the result of abnormal placentation because of inadequate trophoblast invasion into spiral arteries that prevent normal blood flow to the placenta. We report the alteration in vimentin protein proteolysis in placenta of normotensive and preeclamptic women, which is known to have a role in many physiological functions other than its major function in the structural integrity of the cell. Placental proteome from normotensive (n=25) and preeclamptic pregnancies (n=25) showed eight differentially accumulated protein spots of vimentin (proteolytic fragments) by two-dimensional electrophoresis. Immunoblots of normotensive and preeclamptic placenta revealed a difference in proteolytic processing of vimentin. In particular, lower molecular weight vimentin fragments of 32 and 20 kDa were 3.3 and 2.6-fold (p<0.0001) higher, respectively, in preeclampsia compared with normotensive placenta.}, doi = {10.1002/cm.21390}, author = {Mary, Sheon and Kulkarni, Mahesh J. and Mehendale, Savita S. and Joshi, Sadhana R. and Giri, Ashok P.} } @article {44089, title = {Differential rubisco content and photosynthetic efficiency of rol gene integrated Vinca minor transgenic plant: correlating factors associated with morpho-anatomical changes, gene expression and alkaloid productivity}, journal = {Journal of Plant Physiology}, volume = {219}, year = {2017}, month = {DEC}, pages = {12-21}, type = {Article}, abstract = {Transgenic plants obtained from a hairy root line (PVG) of Vinca minor were characterized in relation to terpenoid indole alkaloids (TIAs) pathway gene expression and vincamine production. The hairy roots formed callus with green nodular protuberances when transferred onto agar-gelled MS medium containing 3.0 mg/l zeatin. These meristematic zones developed into shoot buds on medium with 1.0 mg/l 2, 4-dichlorophenoxyacetic acid and 40 mg/l ascorbic acid. These shoot buds subsequently formed rooted plants when shifted onto a hormone-free MS medium with 6\% sucrose. Transgenic nature of the plants was confirmed by the presence of rol genes of the Ri plasmid in them. The transgenic plants (TP) had elongated internodes and a highly proliferating root system. During glass house cultivation TP consistently exhibited slower growth rate, low chlorophyll content (1.02 +/- 0.08 mg/gm fr. wt.), reduced carbon exchange rate (2.67 +/- 0.16 mu mol m(-2) s(-1)), less transpiration rate (2.30 +/- 0.20 mmol m(-2) s(-1)) and poor stomatal conductance (2.21 +/- 0.04 mmol m-2 s(-1)) when compared with non-transgenic population. The activity of rubisco enzyme in the leaves of TP was nearly two folds less in comparison to non-transgenic controls (1.80 milliunits ml(-1) mg protein-1 against 3.61 milliunits ml(-1) mg protein-1, respectively). Anatomically, the TP had a distinct tetarch arrangement of vascular bundles in their stem and roots against a typical ployarched pattern in the non-transgenic plants. Significantly, the transgenic plants accumulated 35\% higher amount of total TIAs (3.10 +/- 0.21\% dry wt.) along with a 0.03\% dry wt. content of its vasodilatory and nootropic alkaloid vincamine in their leaves. Higher productivity of alkaloids in TP was corroborated with more than four (RQ = 4.60 +/- 0.30) and five (RQ = 5.20 +/- 0.70) times over-expression of TIAs pathway genes tryptophan decarboxylase (TDC) and strictosidine synthase (STR) that are responsible for pushing the metabolic flux towards TIAs synthesis in this medicinal herb.}, doi = {10.1016/j.jplph.2017.09.004}, author = {Verma, Priyanka and Khan, Shamshad Ahmad and Masood, Nusrat and Manika, N. and Sharma, Abhishek and Verma, Neha and Luqman, Suaib and Mathur, Ajay K.} } @article {43914, title = {Digestive ripening: a fine chemical machining process on the nanoscale}, journal = {Langmuir }, volume = {33}, year = {2017}, month = {MAY}, type = {Article}, abstract = {A comprehensive over view of the process named as {\textquoteright}digestive ripening{\textquoteright} that is known to convert polydisperse nanocrystals to monodisperse ones is presented. Apart from highlighting the role of organic molecules (ligands) in achieving size control the role of other parameters like the nanocrystal-ligand binding strength and the temperature at which the reaction is carried out in accomplishing size control is also delineated. The generality of the procedure is illustrated by providing examples of how it is used to prepare monodispersed nanocrystals of different metals, alloy systems, ultra small nanocrystals and also to narrow the size distribution in complex binary and ternary nanocrystal systems. Finally, the current status as far as the theoretical understanding of how the size control is being achieved by digestive ripening is laid out, emphasizing at the same time the necessity to undertake more systematic studies to completely realize the full potential of this practically very useful procedure.}, doi = {10.1021/acs.langmuir.7b00193}, author = {Shimpi, Jayesh Ramesh and Sidhaye, Deepti S. and Prasad, Bhagavatula L V} } @article {43355, title = {Digestive ripening of Au nanoparticles by multidentate ligands}, journal = {Langmuir}, volume = {33}, year = {2017}, month = {JAN}, pages = {1943-1950}, type = {Article}, abstract = {

The efficiency of multidentate ligands as digestive ripening agents for the preparation of monodisperse Au nanoparticles was investigated. This systematic investigation was performed using ligands possessing one, two, or three thiol moieties as ligands/digestive ripening agents. Our results clearly establish that among the different ligands, those that are monodentate and the use of temperatures in the range of 60 {\textdegree}C and 120 {\textdegree}C offer the best conditions for digestive ripening. In addition, when digestive ripening was carried out at lower temperatures (e.g., 60 {\textdegree}C), the nanoparticle size increased as the number of thiol groups per ligand increased. However, in the case of ligands possessing two and three thiol moieties when they are heated with polydispersed particles at higher temperatures (120 {\textdegree}C or 180 {\textdegree}C), the etching process dominates, which affects the quality of the nanoparticles in terms of their monodispersity. We conclude that the temperature-dependent strength of the interaction between the ligand headgroup and the nanoparticle surface plays a vital role in controlling the final particle sizes.

}, doi = {10.1021/acs.langmuir.6b03998}, author = {Sahu, Puspanjali and Shimpi, Jayesh and Lee, Han Ju and Lee, T. Randall and Prasad, Bhagavatula L. V} } @article {45745, title = {Dihydropyrimidinone-isatin hybrids as novel non-nucleoside HIV-1 reverse transcriptase inhibitors}, journal = {Bioorganic Chemistry}, volume = {70}, year = {2017}, month = {FEB}, pages = {256-266}, type = {Article}, abstract = {A novel series of substituted N-(2-( 2,3-dioxoindolin-1-yl) acetyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5carboxamide was designed, synthesized and evaluated for in vitro Reverse Transcriptase (RT) inhibitory activity. This series is a combination of peculiar structural features from leading scaffolds of [(2-hydroxye thoxy) methyl]-6-(phenylthio) thymine (HEPT) and oxyindole. In vitro screening led to identification of two hybrids (9c and 9d) possessing higher RT inhibitory activity than the standard rilpivirine. Docking study was performed to study the binding orientations of synthesized hybrids towards RT enzyme. }, doi = {10.1016/j.bioorg.2017.01.006}, author = {Devale, T. L. and Parikh, J. and Miniyar, P. and Sharma, P. and Shrivastava, B. and Murumkar, P.} } @article {43906, title = {Direct C-N bond formation in an in situ ligand transformation reaction and formation of polymeric 1D cadmium(II) complexes with end-to-end bridging thiocyanate or selenocyanate ions: Synthesis, structures and theoretical studies}, journal = {Polyhedron}, volume = {133}, year = {2017}, month = {SEP}, pages = {8-15}, type = {Article}, abstract = {

Two new one-dimensional polymeric thiocyanato and selenocyanato bridged cadmium(II) complexes [Cd(dpip)(mu(1,3)-SCN)(2)](n) and [Cd(dpip)(mu(1,3)-SeCN)(2)](n), where dpip = 3,5-dimethy1-14(3-phenylimidazolidin-ly1)-methyl)-1H-pyrazole have been synthesized and characterized by elemental analysis, IR, 1H NMR and single crystal X-ray diffraction studies. The bidentate N-2-coordinated ligand dpip is formed from N-4-coor-dinated tetradentate ligand N,N-bis(3,5-dimethy1-1H-pyrazol-1-yOmethyl-N-2-phenylethane-1,2-diamine (bdpab) due to unusual transformation, removing one pyrazole group and formation of saturated imidazole ring during in situ complexation reaction. The 1D structures of the two complexes have been confirmed by single crystal X-ray diffraction studies and both NCS- and NCSe- act as end -to -end (-1,3) bridging ligands. The coordination environment around the cadmium center in the complexes are CdN4S2 and CdN4Se2, respectively and each cadmium(II) center has distorted octahedral geometry. The distortion in the molecules are due to two unequal Cd-N (organic ligand dpip) bond lengths and small bite angel of the unsymmetrical organic ligand. The DFT calculations performed with cadmium(II) complexes [Cd (dpip)(mu(1,3)-SCN)(2)](n) and [Cd(dpip)(mu(1,3)-SeCN)(2)](n) corroborated the observed crystal structures and the structural parameter were found to be in good agreement in both calculated and X-ray geometries. (C) 2017 Elsevier Ltd. All rights reserved.

}, keywords = {1d Chain, Cd(Ii) Complexes, Cobalt(Ii), coordination polymers, Crystal-structure, Dft Pyrazole Based Ligand, Dinuclear, End-to-end Bridge, Infrared-spectra, Magnetic-properties, Metal, Ncs/Secn Ion, Nickel(Ii), Nitrogen Single Bond}, issn = {0277-5387}, doi = {10.1016/j.poly.2017.05.007}, author = {Sadhu, Mehul H. and Solanki, Ankita and Kundu, T. and Hingu, Vinayak and Ganguly, B. and Kumar, Sujit B.} } @article {44152, title = {Direct production of furfural in one-pot fashion from raw biomass using bronsted acidic ionic liquids}, journal = {Scientific Reports}, volume = {7}, year = {2017}, month = {OCT}, pages = {Article Number: 13508}, type = {Article}, abstract = {The conversion of raw biomass into C5-sugars and furfural was demonstrated with the one-pot method using Bronsted acidic ionic liquids (BAILs) without any mineral acids or metal halides. Various BAILs were synthesized and characterized using NMR, FT-IR, TGA, and CHNS microanalysis and were used as the catalyst for raw biomass conversion. The remarkably high yield (i.e. 88\%) of C5 sugars from bagasse can be obtained using 1-methyl-3(3-sulfopropyl)-imidazolium hydrogen sulfate ([C3SO3HMIM][HSO4]) BAIL catalyst in a water medium. Similarly, the [C3SO3HMIM][HSO4] BAIL also converts the bagasse into furfural with very high yield (73\%) in one-pot method using a water/toluene biphasic solvent system.}, doi = {10.1038/s41598-017-13946-4}, author = {Matsagar, Babasaheb M. and Hossain, Shahriar A. and Islam, Tofazzal and Alamri, Hatem R. and Alothman, Zeid A. and Yamauchi, Yusuke and Dhepe, Paresh L. and Wu, Kevin C. W.} } @conference {45659, title = {Direct steam generation for process heat applications in compound parabolic collector (CPC)}, booktitle = {11th ISES EuroSun Conference}, year = {2017}, month = {JUL}, publisher = {INTL Solar Energy Soc, Wiesentalstr 50, Freiburg, 79115, Germany}, organization = {INTL Solar Energy Soc, Wiesentalstr 50, Freiburg, 79115, Germany}, address = {Palma, Spain}, abstract = {In recent years, CPC (Compound Parabolic Collector) is gaining its acceptance for temperature range higher than non-concentrating stationery solar collectors like flat plate collectors but lower end of temperature range of concentrating solar collectors like PTC (parabolic trough concentrators). Generally, pressurized hot water or thermal oil is used as a working fluid in the CPC. The elimination of solar tracking in CPC provides flexibility for installation and lower price point compared to other concentrating technologies with tracking. Steam is one of the universally accepted working fluid for process heat applications due to availability, nontoxic and high heat carrying capacity. Many industrial sectors such as food and beverages, textile, chemical processes etc utilize steam as a working fluid for process heat applications. Direct steam generation as a working fluid through a CPC has various operational, integration and cost advantages. The use of CPC for direct steam generation at saturation steam temperature range 105-145 degrees C (equivalent saturation pressure 0.5-3 bar (g)) can cater for low temperature process heat demand. Solar radiation intensity changes with the time of the day leading to change in heat flux for steam generation. There arc challenges for handling two phase flow (steam generation) in {\textquoteright}U{\textquoteright} shaped metal tubes due to pressure drop, flow instabilities and control of steam dryness fraction under vatying solar heat flux. The focus of the present research work is to analyze a CPC system for direct steam generation. This paper discusses an experimental setup and challenges for direct steam generation. The experimental measurements will he focused on behavior of the thermal flow pattern inside the inclined metal tube at various heat flux conditions throughout the day, measurement of local heat transfer coefficients and corresponding vapor quality. Experimental data analysis and understanding will be useful to develop direct steam generation engineering schemes and its integration approach with various end-use applications.}, doi = {10.18086/eurosun.2016.02.09}, author = {Sardeshpande, Madhavi V. and Sardeshpande, Vishal R.} } @article {44123, title = {Dissociative adsorption of molecular hydrogen on BN-doped graphene-supported aluminum clusters}, journal = {Journal of Physical Chemistry C}, volume = {121}, year = {2017}, month = {NOV}, pages = {26493-26498}, type = {Article}, abstract = {The present work demonstrates dissociative adsorption of molecular hydrogen on supported and unsupported aluminum Wclusters (Al-n, n = 4-8, 13) using density functional theory based calculations. The studies reveal that the presence of a BN-doped graphene surface support reduces the dissociative adsorption barrier of the bond in molecular hydrogen on even atom clusters. In particular, supported Al-6 demonstrates a barrier-less dissociative adsorption toward the H-2 molecule. These results demonstrate the excellent potential of supported Al nanoparticles for hydrogen storage and also the potential of doped graphene systems are catalyzing supports.}, doi = {10.1021/acs.jpcc.7b07789}, author = {Kumar, Deepak and Krishnamurty, Sailaja and Pal, Sourav} } @article {43926, title = {Diverse profiles of N-acyl-homoserine lactones in biofilm forming isolates of Cronobacter sakazakii}, journal = {Virulence}, volume = {8}, year = {2017}, month = {OCT}, pages = {275-281}, type = {Article}, abstract = {

The present study investigates the role of quorum sensing (QS) molecules expressed by C. sakazakii in biofilm formation and extracellular polysaccharide expression. The QS signaling was detected using Chromobacterium violaceum 026 and Agrobacterium tumefaciens NTL4(pZLR4) based bioassay. Long chain N-acyl-homoserine lactones (AHLs) with C6- C18 chain length were identified using High Performance Liquid Chromatography and Liquid Chromatography-High Resolution Mass Spectrometry. A higher Specific Biofilm Formation (SBF) index (p \< 0.05) with the presence of genes associated with cellulose biosynthesis (bcsA, bcsC and bcsG) was observed in the strains. AHLs and their mechanisms can serve as novel targets for developing technologies to eradicate and prevent biofilm formation by C. sakazakii.

}, doi = {10.1080/21505594.2016.1226713}, author = {Singh, Niharika and Patil, Amrita and Prabhune, Asmita Ashutosh and Raghav, Mamta and Goel, Gunjan} } @article {44167, title = {Diverse reactivity trends of Ni surfaces in Au@Ni core-shell nanoparticles probed by near ambient pressure (NAP) XPS}, journal = {Catalysis Science \& Technology}, volume = {7}, year = {2017}, month = {OCT }, pages = {4489-4498}, type = {Article}, abstract = {A mild temperature sequential reduction method in aqueous medium is reported for the synthesis of Au@Ni nanoparticles with a core-shell morphology. The nickel shell thickness with a gold core in the nanostructure can be tuned from 2 nm up to about 10 nm. Near ambient pressure XPS (NAPXPS) studies under oxygen atmosphere show that Au-80@Ni-20 with an extremely thin nickel shell (similar to 2 nm) follows a distinctly different decomposition pathway of metastable Ni(OOH) species compared to those with larger shell thickness which behave more like individual nickel surfaces. Thus, Ni(OOH) on Au-80@Ni-20 decomposes to metallic Ni at 100 degrees C and is found to resist oxidation at 0.1 mbar oxygen at this temperature. Those with a larger nickel shell thickness behave more like monometallic Ni in terms of their decomposition and oxidation properties. The Au@Ni system with an ultra thin metallic nickel overlayer (2 nm) shows high catalytic activity and selectivity for phenylacetylene hydrogenation under mild conditions which outweighs their monometallic counterparts and those with higher nickel shell thickness.}, issn = {2044-4753}, doi = {10.1039/c7cy01070b}, author = {Bharathan, Vysakh A. and Jain, Ruchi and Gopinath, Chinnakonda S. and Vinod, C. P.} } @article {44168, title = {Diversification of quinazolinones by Pd-catalyzed C(sp(3))-acetoxylation}, journal = {Journal of Organic Chemistry}, volume = {82}, year = {2017}, month = {OCT}, pages = {10470-10478}, type = {Article}, abstract = {The quinazolinone ring has been exploited as a directing group for C(sp(3))-H functionalization for the first time. The proximal C-gamma(sp3)-H bonds have been oxidized by palladium-catalyzed acetoxylation reaction. Various functional groups on the quinazolinone scaffold were tolerated to provide novel quinazolinone derivatives. The use of base was found to be crucial for the mono selective acetoxylations.}, issn = {0022-3263}, doi = {10.1021/acs.joc.7b01934}, author = {Garad, Dnyaneshwar N. and Mhaske, Santosh B.} } @inbook {45808, title = {Diversity of natural yeast flora of grapes and its significance in wine making}, booktitle = {Yeast Diversity in Human Welfare}, year = {2017}, pages = {1-27}, publisher = {Springer}, organization = {Springer}, address = {New York}, abstract = {The biodiversity of yeasts associated with grapes has been studied in different regions of wine producing countries throughout the world. Most of the species associated with the wine environment are similar, while some species are specifically associated with specific regions. Though Saccharomyces cerevisiae is primarily used for fermentation of grape juice, its occurrence is low on grape berries. Non-Saccharomyces yeasts belonging to the genera Torulaspora, Hanseniaspora, Pichia, Candida, Issatchenkia, Metschnikowia etc. are in abundance in grape musts and may dominate the early stages of fermentation. Subsequently, S. cerevisiae proliferates, becomes dominant and completes the wine fermentation. Therefore, yeasts diversity associated with the grapes and must significantly contribute to the quality and varietal character of wine. In present review, the diversity of yeasts associated with vineyard, winery, succession of yeasts during fermentation and their role in wine quality is discussed. The knowledge will be useful to monitor and control the fermentation with respect to quality and spoilage. }, isbn = {978-9811026201}, doi = {10.1007/978-981-10-2621-8_1}, author = {Deshpande, M.V. and Mane, S.S. and Ghormade, V. and Tupe, S.G.} } @article {43683, title = {Diversity-oriented synthesis of spiroannulated benzofuran-3-one scaffold of leptosphaerin C and congeners via aryne insertion}, journal = {Journal of Organic Chemistry}, volume = {82}, year = {2017}, month = {MAY}, pages = {4875-4882}, type = {Article}, abstract = {A concise synthesis of functionalized cyclohexenone-fused spirobenzofuran-3-ones under mild reaction conditions was developed. The reaction proceeds via insertion of aryne into the C-O bond followed by a regioselective intramolecular conjugate addition. The use of silyl-protected acid was crucial for the transformation. This protocol was successfully applied for the synthesis of leptosphaerin C core and its novel analogues.}, doi = {10.1021/acs.joc.7b00606}, author = {Dhokale, Ranjeet A. and Mhaske, Santosh B.} } @article {44024, title = {Docetaxel-titanate nanotubes enhance radiosensitivity in an androgen-independent prostate cancer model}, journal = {International Journal of Nanomedicine}, volume = {12}, year = {2017}, month = {AUG}, pages = { 6357-6364}, type = {Journal Article}, abstract = {Around 40\% of high-risk prostate cancer patients who undergo radiotherapy (RT) will experience biochemical failure. Chemotherapy, such as docetaxel (DTX), can enhance the efficacy of RT. Multidrug resistance mechanisms often limit drug efficacy by decreasing intracellular concentrations of drugs in tumor cells. It is, therefore, of interest to develop nanocarriers of DTX to maintain the drug inside cancer cells and thus improve treatment efficacy. The purpose of this study was to investigate the use of titanate nanotubes (TiONts) to develop a TiONts-DTX nanocarrier and to evaluate its radiosensitizing in vivo efficacy in a prostate cancer model. In vitro cytotoxic activity of TiONts-DTX was evaluated using an MTS assay. The biodistribution of TiONts-DTX was analyzed in vivo by single-photon emission computed tomography. The benefit of TiONts-DTX associated with RT was evaluated in vivo. Eight groups with seven mice in each were used to evaluate the efficacy of the nanohybrid combined with RT: control with buffer IT injection {\textpm} RT, free DXL {\textpm} RT, TiONts {\textpm} RT and TiONts-DXL {\textpm} RT. Mouse behavior, health status and tumor volume were monitored twice a week until the tumor volume reached a maximum of 2,000 mm3. More than 70\% of nanohybrids were localized inside the tumor 96 h after administration. Tumor growth was significantly slowed by TiONts-DTX associated with RT, compared with free DTX in the same conditions (P=0.013). These results suggest that TiONts-DTX improved RT efficacy and might enhance local control in high-risk localized prostate cancer.}, keywords = {Docetaxel Nanocarrier, nanoparticle, Prostate Cancer, Radiosensitivity, Titanate nanotubes}, doi = {10.2147/IJN.S139167}, author = {Mirjolet, C. and Martin, E. and Boudon, J. and Loiseau, A. and Chevrier, S. and Boidot, R. and Oudot, A. and Collin, B. and Joy, P. A. and Millot, N. and Cr{\'e}hange, G.} } @article {43816, title = {Domibacillus mangrovi sp nov and domibacillus epiphyticus sp nov., isolated from marine habitats of the central west coast of India}, journal = {International Journal of Systematic and Evolutionary Microbiology}, volume = {67}, year = {2017}, month = {AUG}, pages = {3063-3070}, type = {Article}, abstract = {While studying culturable bacterial diversity in different marine habitats of the central west coast of India, two novel Gramstain-positive, strictly aerobic, motile, endospore-forming and rod-shaped bacterial strains designated as SAOS 44(T) and SAB 38(T) were isolated from mangrove sediment soil and the surface of a macroalga, respectively. The strains were taxonomically characterized by using a polyphasic approach and genomic methods. The phylogenetic analysis based on 16S rRNA gene sequencing placed the strains firmly in the genus Domibacillus and were most closely related to Domibacillus antri KCTC 33636(T). The predominant fatty acids were iso-C-15 : 0 and anteiso-C-15 : 0. The major polar lipids were diphosphatidylglycerol and phosphatidylglycerol in addition to an aminophosphoglycolipid. MK-6 was the only respiratory quinone. The range of values of digital DNA-DNA hybridization (19.2-24.9 \%) and the ortho-average nucleotide identity (74.1-81.4 \%) among strains SAOS 44(T), SAB 38(T) and other Domibacillus species clearly supports their status as a distinct and novel species for which the names Domibacillus mangrovi sp. nov. SAOS 44(T) (=DSM 100930(T)=KCTC 33820(T)=MTCC 12571(T)) and Domibacillus epiphyticus sp. nov. SAB 38(T) (=DSM 100929(T)= KCTC 33830(T)=MTCC 12575(T)) are proposed, respectively.}, doi = {10.1099/ijsem.0.002085}, author = {Verma, Ashish and Ojha, Anup Kumar and Dastager, Syed G. and Natarajan, Rameshkumar and Mayilraj, Shanmugam and Krishnamurthi, Srinivasan} } @article {43478, title = {Draft genome sequence of lactobacillus plantarum strains E2C2 and E2C5 isolated from human stool culture}, journal = {Standards in Genomic Sciences}, volume = {12}, year = {2017}, month = {JAN}, pages = {Article Number: 15}, abstract = {Probiotic Lactobacillus species offer various health benefits, thus have been employed in treatment and prevention of various diseases. Due to the differences in the isolation source and the site of action, most of the lactobacilli tested in-vitro for probiotics properties fail to extend similar effects in-vivo. Consequently, the search of autochthonous, efficacious and probably population specific probiotics is a high priority in the probiotics research. In this regards, whole genome sequencing of as many Lactobacillus as possible will help to deepen our understanding of biology and their health effects. Here, we provide the genomic insights of two coherent oxalic acid tolerant Lactobacillus species (E2C2 and E2C5) isolated from two different healthy human gut flora. These two isolates were found to have higher tolerance towards oxalic acid (300 mM sodium oxalate). The draft genome of strain E2C2 consists of 3,603,563 bp with 3289 protein-coding genes, 94 RNA genes, and 43.99\% GC content, while E2C5 contained 3,615,168 bp, 3293 coding genes (93.4\% of the total genes), 95 RNA genes and 43.97\% GC content. Based on 16S rRNA gene sequence analysis followed by in silico DNA-DNA hybridization studies, both the strains were identified as Lactobacillus plantarum belonging to family Lactobacillaceae within the phylum Firmicutes. Both the strains were genomically identical, sharing 99.99\% CDS that showed 112 SNPs. Both the strains also exhibited deconjugation activity for the bile salts while genome analysis revealed that the L. plantarum strains E2C2 and E2C5 also have the ability to produce vitamins, biotin, alpha-and beta-glucosidase suggesting potential probiotic activities of the isolates. The description presented here is based on the draft genomes of strains E2C2 and E2C5 which are submitted to GenBank under the accession numbers LSST00000000.1 and LTCD00000000.1, respectively.}, doi = {10.1186/s40793-017-0222-x}, author = {Suryavanshi, Mangesh V. and Paul, Dhiraj and Doijad, Swapnil P. and Bhute, Shrikant S. and Hingamire, Tejashri B. and Gune, Rahul P. and Shouche, Yogesh S.} } @article {45759, title = {Drug-triggered self-assembly of linear polymer into nanoparticles for simultaneous delivery of hydrophobic and hydrophilic drugs in breast cancer cells}, journal = {ACS Omega}, volume = {2}, year = {2017}, month = {DEC}, pages = {8730-8740}, type = {Article}, abstract = {

Breast cancer is the most devastating disease among females globally. Conventional chemotherapeutic regimen relies on the use of highly cytotoxic drugs as monotherapy and combination therapy leading to severe side effects to the patients as collateral damage. Moreover, combining hydrophobic and hydrophilic drugs create erratic biodistribution and suboptimal medicinal outcome. Hence, packaging multiple drugs of diverse mechanisms of action and biodistribution for safe delivery into tumor tissues with optimal dosages is indispensable for next-generation breast cancer therapy. To address these, in this report, we describe a unique cisplatin-triggered self-assembly of linear polymer into 3D-spherical sub 200 nm particles. These nano-particles comprise a hydrophobic (paclitaxel) and hydrophilic drug (cisplatin) simultaneously in a single particle. Molecular dynamics simulation revealed hydrophilic-hydrophilic interaction and interchain H-bonding as underlying mechanisms of self-assembly. Confocal microscopy studies evidently demonstrated that these novel nanoparticles can home into lysosomes in breast cancer cells, fragment subcellular nuclei, and prevent cell division, leading to improved breast cancer cell death compared to free drug combination. Moreover, 3D-breast tumor spheroids were reduced remarkably by the treatment of these nanoparticles within 24 h. These dual-drug-loaded self-assembled polymeric nanoparticles have prospective to be translated into a clinical strategy for breast cancer patients.

}, issn = {2470-1343}, doi = {10.1021/acsomega.7b01400}, author = {Palvai, Sandeep and Anandi, Libi and Sarkar, Sujit and Augustus, Meera and Roy, Sudip and Lahiri, Mayurika and Basu, Sudipta} } @article {44095, title = {Dry molten globule-like intermediate during the base-induced unfolding of a multidomain protein}, journal = {Physical Chemistry Chemical Physics}, volume = {19}, year = {2017}, month = {NOV}, pages = {30207-30216}, type = {Article}, abstract = {The nature of the initial structural events during the base-induced unfolding of the native (N) state of proteins is poorly understood. Combining site-specific fluorescence resonance energy transfer, size exclusion chromatography, dynamic fluorescence quenching, red-edge excitation shift and circular dichroism spectroscopy, we show here that an early intermediate during the base-induced unfolding of a multidomain protein, i.e., the B form, has features of a dry molten globule. We show that the N (sic) B transition involves protein expansion and loosening of packing of inter-domain helices near domains I and II without the disruption of intra-domain packing or any change in hydration of the inter-domain region which resembles a molten hydrocarbon. Surprisingly, the disruption of inter-domain packing accounts for 40-45\% of the total change in free energy of complete unfolding. Our results show that the disruption of van der Waals packing can be decoupled in different regions of a protein and could occur prior to hydrophobic solvation during base-induced unfolding, challenging the existing notion.}, doi = {10.1039/c7cp06614g}, author = {Acharya, Nirbhik and Mishra, Prajna and Jha, Santosh Kumar} } @article {43994, title = {Drying of almonds I: single particle}, journal = {Indian Chemical Engineer}, year = {2017}, month = {JUN}, chapter = {1-23}, abstract = {

Drying is an essential unit operation required in food processing industries, particularly in the dry fruits industry. Drying of almonds exhibit many characteristic features such as non-spherical shape, swelling/ shrinkage as a function of moisture content, uneven drying because of their peculiar shape and proximity to other almond kernels and so on. In this study, we have investigated the drying of almonds through experiments and computational modelling. In this regard, Mettler Toledo Halogen moisture analyzer unit was used to conduct experiments for a single almond kernel. In this widely used equipment, internal air flow patterns and therefore heat and mass transfer depend on natural circulation of air. A detailed three-dimensional computational fluid dynamics (CFD) model was used to simulate the air flow pattern, heat and mass transfer in the drying unit. Carefully designed experiments with a single almond kernel were carried out at different temperatures to estimate key parameters of interest (drying kinetics and effective diffusivity). The CFD model was also used to quantify non-uniform heat and mass transfer and therefore non-uniform drying of a single almond kernel. The presented approach, models and results might be useful to improve the performance of drying units in industrial systems. The results and models presented here will also provide a basis for further work on multiple almond kernels and on tray dryer unit. {\textcopyright} 2017 Indian Institute of Chemical Engineers

}, issn = {0019-4506}, doi = {10.1080/00194506.2017.1333464}, author = {Chilka, A. G. and Ranade, V. V.} } @article {44026, title = {Drying of almonds II: multiple particles}, journal = {Indian Chemical Engineer}, year = {2017}, month = {AUG}, pages = {1-18}, type = {Journal Article}, abstract = {

Computational modelling is an efficient and effective tool for modelling the drying process for food products. Developing validated computational models for drying processes is essential to build energy-efficient drying units, producing uniform quality of dried products. This work presents drying behaviour of almonds with a specific focus on understanding interaction among multiple almonds. Eight (2 {\texttimes} 2 {\texttimes} 2) particles and twenty seven (3 {\texttimes} 3 {\texttimes} 3) particles arranged in the shape of a cuboid were used to conduct drying experiments in a Mettler Toledo Moisture Analyzer unit. Experiments were conducted to measure the moisture loss data with respect to drying time using almond kernels. Experimental data were used to understand drying kinetics as well as variation in moisture content with respect to their positions in a cuboid. Computational fluid dynamics based simulations were carried out for the flow, heat transfer and drying of particles in the unit. Actual geometry of individual particles was considered in simulations to predict the variation in velocity, heat and mass transfer coefficients for all the particles. Simulations predicted moisture loss data that matches well with the experimentally measured values. Average moisture for each layer was also compared for various intermediate drying times. Simulation results captured the overall drying process for multiple particles system adequately. The results are compared with the results obtained with drying of a single almond. The approach, models and presented results will be useful for designing large-scale drying units for almonds. {\textcopyright} 2017 Indian Institute of Chemical Engineers

}, keywords = {Almonds, CFD, Drying}, doi = {10.1080/00194506.2017.1363672}, author = {Chilka, A. G.}, editor = {Ranade, V. V.} } @article {44135, title = { Dynamic metabolic reprogramming of steroidal glycol-alkaloid and phenylpropanoid biosynthesis may impart early blight resistance in wild tomato (Solanum arcanum Peralta)}, journal = {Plant Molecular Biology}, volume = {95}, year = {2017}, month = {NOV}, pages = {411-423}, type = {Article}, abstract = {Alternaria solani severely affects tomato (Solanum lycopersicum L.) yield causing early blight (EB) disease in tropical environment. Wild relative, Solanum arcanum Peralta could be a potential source of EB resistance; however, its underlying molecular mechanism largely remains unexplored. Hence, non-targeted metabolomics was applied on resistant and susceptible S. arcanum accessions upon A. solani inoculation to unravel metabolic dynamics during different stages of disease progression. Total 2047 potential metabolite peaks (mass signals) were detected of which 681 and 684 metabolites revealed significant modulation and clear differentiation in resistant and susceptible accessions, respectively. Majority of the EB-triggered metabolic changes were active from steroidal glycol-alkaloid (SGA), lignin and flavonoid biosynthetic pathways. Further, biochemical and gene expression analyses of key enzymes from these pathways positively correlated with phenotypic variation in the S. arcanum accessions indicating their potential role in EB. Additionally, transcription factors regulating lignin biosynthesis were also up-regulated in resistant plants and electrophoretic mobility shift assay revealed sequence-specific binding of rSaWRKY1 with MYB20 promoter. Moreover, transcript accumulation of key genes from phenylpropanoid and SGA pathways along with WRKY and MYB in WRKY1 transgenic tomato lines supported above findings. Overall, this study highlights vital roles of SGAs as phytoalexins and phenylpropanoids along with lignin accumulation unrevealing possible mechanistic basis of EB resistance in wild tomato.}, doi = {10.1007/s11103-017-0660-2}, author = {Shinde, Balkrishna A. and Dholakia, Bhushan B. and Hussain, Khalid and Panda, Sayantan and Meir, Sagit and Rogachev, Ilana and Aharoni, Asaph and Giri, Ashok P. and Kamble, Avinash C.} } @article {45502, title = {De novo transcriptome analysis of the egg parasitoid Trichogramma chilonis Ishii (Hymenoptera: Trichogrammatidae): a biological control agent}, journal = {Gene Reports}, volume = {13}, year = {2018}, month = {DEC}, pages = {115-129}, type = {Article}, abstract = {Trichogramma chilonis Ishii is an endoparasitic wasp widely used as a biological control agent of economically important pests. However, absence of genetic information on T. chilonis hampers further research, especially at the molecular level. Here, we performed the first RNA-Seq of the adult T. chilonis. A total of 18,372,639 high-quality reads were generated using Illumina pair-ended sequencing platform. De novo assembly resulted into 24,488 transcripts, with mean length and N50 values of 1444.2 bp and 2667 bp, respectively. Of the transcripts, 14,643 exhibited putative homology with class Insecta proteins from UniPROT database. To understand the contig functions, gene descriptions, gene ontology and cluster of orthologous group annotations were analyzed. Following functional annotation, a number of transcripts encoding detoxification, target receptor action and olfaction- related proteins were identified and analyzed. In addition, 4520 transcripts containing simple sequence repeats, ranging from dinucleotide to hexanucleotide repeats were discovered, with trinucleotide being the most enriched repeats. This new sequence resource will shed light on various molecular mechanisms in T. chilonis and related species.}, issn = {24520144}, doi = {10.1016/j.genrep.2018.08.009}, author = {Kerima, O.Z. and Niranjana, P. and Vinay Kumar, B.S. and Ramachandrappa, R. and Puttappa, S. and Lalitha, Y. and Jalali, S.K. and Ballal, C.R. and H. V. Thulasiram} } @article {44446, title = {Deep learning based data driven soft sensor for bioprocesses}, journal = {Biochemical Engineering Journal}, volume = {136}, year = {2018}, month = {AUG}, pages = {28-39}, type = {Article}, abstract = {

Developing accurate and robust sensors for nonlinear and highly varying systems is a challenge. Deep learning, an advanced technique to learn deep architectures, has become a popular training strategy while dealing with complex problems. In this paper, deep learning has been introduced to develop data driven soft sensors for estimating crucial parameters in two fermentation processes, namely, Streptokinase and Penicillin. Additionally, the performance of the developed soft sensor is compared to an SVR based soft sensor. The results clearly indicate that deep learning is an attractive alternative to traditional techniques for soft sensor modelling as it represents nonlinear systems better, makes full advantage of process data by also incorporating unlabelled data and handles large datasets efficiently. Deep learning proves to be a promising technique for soft sensor modelling in highly data driven complex bioprocesses.

}, doi = {10.1016/j.bej.2018.04.015}, author = {Gopakumar, Vineet and Tiwari, Sarthak and Rahman, Imran} } @article {44448, title = {Dephytinizing and probiotic potentials of saccharomyces cerevisiae (NCIM 3662) strain for amelioration of nutritional quality of functional foods}, journal = {Probiotics and Antimicrobial Proteins}, volume = {11}, year = {2018}, month = {MAR}, pages = {604-617}, type = {Article}, abstract = {Increase of undigested complexes of phytic acid in food is gaining serious attention to overcome nutritional challenges due to chelation effects. We investigated soil-borne yeast phytase from Saccharomyces cerevisiae (NCIM 3662) for dephytinization of foods, probiotic properties, and process development. The strain produced 45 IU/DCG by cell-bound phytase in an unoptimized medium was increased fourfold (164 IU/DCG) in 12 h using statistical media optimization. The process was scaled-up up to 10-L fermenter scale with increased phytase productivity of 6.4 IU/DCG/h as compared to the lab scale. The strain displayed probiotic characteristics like tolerance to artificial gastric acid conditions, hydrophobicity, autoaggregation, coaggregation, and bile salt hydrolase (BSH) activity. Further, it could dephytinize (removal of phytic acid; an anti-nutritional factor) functional foods like ragi (finger millet) flour, soya flour, chickpea flour, and poultry animal feed. A combination of cell-bound dephytinizing phytase and nutrition-ameliorating probiotic traits of S. cerevisiae (NCIM 3662) presents profound applications in food technology sector.}, doi = {10.1007/s12602-018-9394-y}, author = {Kumar Raja Puppala and Kumar , V. Ravi and Khire, Jayant and Dharne, Mahesh} } @article {44211, title = {Deposition of Au nanoparticles inside porous CeO2 nanocubes using Langmuir-Blodgett technique}, journal = {New Journal of Chemistry}, volume = {42}, year = {2018}, month = {JAN }, pages = {1379-1386}, type = {Article}, abstract = {

Porous 3D CeO2 nanocubes were synthesized using hot injection technique. These nanocubes were able to form a stable monolayer over water and HAuCl4 subphase in Langmuir-Blodgett (LB) trough due to the presence of surface capped oleic acid and oleylamine. CeO2-Au nanocomposites were synthesized exploiting the ability of oleylamine to reduce AuCl4 ions to Au-0, via LB method. CeO2 nanocubes gave rise to excellent long-range assembly at air/water interface and gold nanoparticles were formed inside these porous nanocubes without disturbing this arrangement. The formation of a stable monolayer was evidenced from the surface pressure-area (P-A) isotherm. The development of Au nanoparticles was confirmed with great effort from a comprehensive study using UV-Vis spectroscopy, XRD, XPS, FTIR, TEM, STEM, EDX, tomography and chemical mapping.

}, issn = {1144-0546}, doi = {10.1039/c7nj03948d}, author = {Das, Subhasis and Bhattacharjee, Gourab and Satpati, Biswarup and Kumar, Mukesh and Deka, Sasanka and Ghosalya, Manoj Kumar and Gopinath, Chinnakonda S. and Bala, Tanushree} } @article {44449, title = {Design and development of a test rig to investigate the load deflection characteristics of helical spring lock washers}, journal = {International Journal of Structural Integrity}, volume = {9}, year = {2018}, month = {MAR}, abstract = {Purpose The helical spring lock washer is a part of nut-bolt joint assembly used in different industries like automobile, aerospace, mechanical, chemical, electrical, electronics, etc. It works as a part of temporary joint and plays important role in loosening behavior of assembly under dynamic (vibrations) conditions. Thus, it is necessary to investigate the performance of helical spring lock washer under different controlled operating conditions in order to satisfy its functional requirement. Design/methodology/approach In the present investigation, a novel test rig is designed and developed to determine the load deflection characteristics of helical spring lock washers. The test rig facilitates the controlled linear displacement of the Helical Spring Lock (HSL) washer with predetermined angular rotation of the handle gives the corresponding reaction load on the display. Additionally, the repeatability and reproducibility of the test rig was carried out. Findings The newly designed and developed test rig is enough capable to differentiate the load deflection characteristics during compressive loading and unloading of helical spring lock washers. Additionally, the loss of strain energy can be determined from the load deflection characteristics of helical spring lock washer. Originality/value The present test rig is designed and developed to investigate the load deflection characteristics under compressive loading and unloading of Helical spring lock washer. The test rig has least count of 0.4905N for load measurement and 0.01389 mm for linear displacement.}, doi = {10.1108/IJSI-11-2017-0062}, author = {Wagh, Hemant and Desale, Girish R.} } @article {44451, title = {Design and synthesis of 2-amino-thiophene-tethered ureidopenicillin analogs with potentantibacterial and antitubercular activity}, journal = {ChemistrySelect}, volume = {3}, year = {2018}, month = {MAR}, pages = {3122-3126}, abstract = {Ureidopenicillins are a class of penicillins which are antibiotics active against gram-negative bacteria. Herein, we report the synthesis of 2-aminothiophene-tethered ureidopenicillin analogues and their in vitro antibacterial and antitubercular activity. Intriguingly, unlike the reported ureidopenicillins which are active against gram-negative bacteria, the synthesised 2-aminothiophene-tethered ureidopenicillins were significantly active against Gram-positive bacterial strains and showed moderate inhibition towards gram-negative bacterial strains. Among all the analogs, compound 1b containing 2-aminothiophene moiety with minimum inhibitory concentration (MIC): 0.29, 0.32, > 10, > 10 mg/ml for Staphylococcus aureus, Bacillus subtilis, Escherichia coli and Pseudomonas aeruginosa, respectively, showed better anti-bacterial profile as compared to cephalexin and equipotent to ampicillin and amoxicillin on gram-positive bacterial strains. All the derivatives were also screened for anti-TB activity against mycobacterium tuberculosis H37Ra. Among the series, cycloocta-thiophene-tethered cephalexin analog 3c displayed excellent antitubercular activity with MIC values 0.78 mg/ml. Low cytotoxicity and high selectivity index indicate the efficacy of 3c against mycobacterial infections. The results from present study offer a novel approach to modify the existing drug class of ureidopenicillins to yield antimicrobials with promising utility.}, doi = {10.1002/slct.201800027}, author = {Wagh, Mahendra A. and Baravkar, Sachin B. and Jedhe, Ganesh S. and Borkute, Rachna and Choudhari, Amit S. and Sarkar, Dhiman and Sanjayan, Gangadhar J.} } @article {45359, title = {Design, synthesis and biological screening of novel 1,3,4-oxadiazoles as antitubercular agents}, journal = {Chemistryselect}, volume = {3}, year = {2018}, month = { DEC}, pages = { 13304-13310}, type = {Article}, abstract = {A series of novel 2,5-disubstitued 1,3,4-oxadiazole derivatives bearing 2,2-dimethyl-2,3-dihydrobenzofuran scaffold has been synthesized and screened for antitubercular activity. All the synthesized compounds were characterized by IR, H-1 NMR, C-13-NMR and Mass spectral study. The in vitro antitubercular activity of the synthesized compounds was evaluated against Mycobacterium tuberculosis H37Ra(ATCC 25177) strain. Among the synthesized compounds, four compound displayed good antitubercular activity IC50 values in low micro-gram range (<10 mu g/mL). The antitubercular data suggested that growth inhibition MTB can be imparted by the introduction of a 4- trifluoromethyl phenyl acetylene substituent. Specificity of these compounds was checked by screening them for their anti-bacterial activity against four bacterial strains (Gram-negative strains: E. coli, S. aureus; Gram-positive strains: P. aeruginosa and B. subtilis). None of the compound displayed antibacterial activity against any of the seleted strain. Molecular docking studies were carried out on InhA (FabI/ENR) which shows that the synthesized compounds bind at the catalytic site in a most favourable manner suggesting their potential as anti-mycobacterial agents. The research presented here was found to be adventitious for the development of new therapeutic agents against Mycobacterium infection.}, issn = { 2365-6549}, doi = {10.1002/slct.201802227}, author = {Tambe, Macchindra S. and Choudhari, Amit and Sarkar, Dhiman and Sangshetti, Jaiprakash and Patil, Rajesh and Gholap, Somnath S.} } @article {44584, title = {Design, synthesis, and gas permeation properties of polyimides containing pendent imidazolium groups}, journal = {Journal of Polymer Science Part A-Polymer Chemistry}, volume = {56}, year = {2018}, month = {AUG}, pages = {1721-1729}, abstract = {Film-forming polymers containing ionic groups have attracted considerable attention as emerging materials for gas separation applications. The aim of this article was to synthesize new film-forming polyimides containing imidazolium groups (PI-IMs) and establish their structure-performance relationship. In this context, a new aromatic diamine, namely, N-1-(4-aminophenyl)-N-1-(4-(2-phenyl-1H-imidazol-1-yl)phenyl)benzene-1,4-diamine (ImTPADA), was synthesized and polycondensed with three aromatic dianhydrides, namely, 4,4-(hexafluoroisopropylidene)diphthalic anhydride, 4,4-(4,4-isopropylidenediphenoxy) bis(phthalic anhydride), and 4,4-oxydiphthalic anhydride to form the corresponding polyimides containing pendent 2-phenylimidazole groups (PI-IEs). Next, PI-IMs were prepared by N-quaternization of pendent 2-phenylimidazole groups present in PI-6FDA using methyl iodide followed by anion exchange with bis(trifluoromethane)sulfonimide lithium salt (LiTf2N). PI-IEs and PI-IMs exhibited reasonably high molecular weights, amorphous nature, good solubility, and could be cast into self-standing films from their DMAc solutions. Thermogravimetric analysis showed that 10\% weight loss temperature of PI-IEs and PI-IMs were in the range 545-475 degrees C and 303-306 degrees C, respectively. Gas permeability analysis of films of PI-IEs and PI-IMs was investigated by variable-volume method and it was observed that incorporation of ionic groups into PI-6FDA resulted in increased permeability while maintaining selectivity. In particular, polymer bearing Tf2N- anion exhibited high CO2 permeability (33.3 Barr) and high selectivity for CO2/CH4 (41.1) and CO2/N-2 (35.4). (c) 2018 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2018, 56, 1721-1729}, doi = {10.1002/pola.29053}, author = {Shrimant, Bharat and Kharul, Ulhas K. and Wadgaonkar, Prakash P.} } @article {44195, title = {Design, synthesis, and pharmacological evaluation of fluorinated azoles as anti-tubercular agents}, journal = {Archiv Der Pharmazie}, volume = {351}, year = {2018}, month = {FEB}, pages = {e1700294}, type = {Article}, abstract = {

Design, synthesis, and biological screening of 2,2-dimethyl-2,3-dihydrobenzofuran tethered 1,3,4-oxadiazole derivatives as anti-tubercular agents were described. The synthesis of the target compounds was conducted by a series of reaction schemes. All the synthesized compounds were characterized by IR, H-1 NMR, C-13 NMR, and mass spectrometry. The therapeutic potential of the synthesized compounds was confirmed by molecular docking studies. Among the synthesized compounds, 12a, 12c, 12d, 12e, 12g, and 12j were found to be more active against non-replicating than against replicating cultures of Mycobacterium tuberculosis H37Ra ex vivo and in vitro. These compounds exhibit minimum inhibitory concentration (MIC) values in the range of 2.31-23.91g/mL. The cytotoxicity study was conducted against the cell lines THP-1, A549 and PANC-1, and the compounds were observed to be non-toxic to host cells. Molecular docking was conducted with InhA (FabI/ENR) and suggested the antimycobacterial potential of the synthesized compounds. The investigation presented here was found to be adventitious for the development of new therapeutic agents against Mycobacterium infection.

}, keywords = {1, 2, 2-dimethyl-2, 3, 3-dihydrobenzofuran, 4-Oxadiazole, anti-tubercular agents, Cytotoxicity, Molecular docking}, issn = {0365-6233}, doi = {10.1002/ardp.201700294}, author = {Gholap, Somnath and Tambe, Macchindra and Nawale, Laxman and Sarkar, Dhiman and Sangshetti, Jaiprakash and Damale, Manoj} } @article {45390, title = {Design, synthesis, docking studies and biological screening of 2-thiazolyl substituted-2,3-dihydro-1H-naphtho[1,2-e][1,3]oxazines as potent HIV-1 reverse transcriptase inhibitors}, journal = {European Journal of Medicinal Chemistry}, volume = {157}, year = {2018}, month = {SEP}, pages = {310-319}, type = {Article}, abstract = {1,3-oxazine nucleus and thiazolyl group features prominently in many biologically important natural products as well as bioactive molecules. A series of novel 2-thiazolyl substituted-2,3-dihydro-1H-naphtho [1,2-e][1,3]oxazine derivatives were designed and synthesized based on their structure-activity relationships (SARs) from 2-naphthol, substituted thiazolyl amines and formalin through ring closure by one-pot three component reaction. These derivatives were first evaluated for their inhibitory effect on HIV-1 Reverse Transcriptase (RT) enzyme activity. Out of 14 compounds, 4 showed potent inhibition of HIV-1 RT activity at significantly low concentration. Docking studies of these molecules revealed their high affinity binding to several amino acids of HIV-1 RT which are less sensitive to point mutations. Furthermore, anti-HIV activity of these molecules was analysed in a CD4(+) T cell-line, which indicates that Therapeutic Index (TI) of some of these compounds is better than Zidovudine and Efavirenz, known HIV-1 RT inhibitors. Taken together, our studies report for the first time some novel naphthoxazine derivatives with significant TI, which is through inhibition of HIV-1 RT activity. (C) 2018 Elsevier Masson SAS. All rights reserved.}, doi = {10.1016/j.ejmech.2018.07.067}, author = {Gawali, Rakhi and Trivedi, Jay and Bhansali, Sujit and Bhosale, Raghunath and Sarkar, Dhiman and Mitra, Debashis} } @article {44244, title = {Detection of ciprofloxacin residues in cow milk: a novel and rapid optical beta-galactosidase-based screening assay}, journal = {Microchemical Journal}, volume = {136}, year = {2018}, month = {JAN}, pages = {128-132}, type = {Article}, abstract = {

Ciprofloxacin (a member of the fluoroquinolone class) is one of the most widely used antibacterial agents for the treatment of bacterial infections in livestock. The improper use of such antibacterial agents could lead to the presence of residues in animal origin foods (including milk) and consequently harmful effects for health of consumers, together with the spread of antibiotic-resistant bacterial strains. Therefore, in order to support good farming practices and to ensure food safety, antimicrobial (in particular fluoroquinolones) residues surveillance through improved monitoring techniques is crucial. However, commercial available kits for the detection of fluoroquinolones residues in food samples are time-consuming and still fail to detect MRL concentrations for fluoroquinolones (e.g. 0.1 mg/kg for the sum of enrofloxacin and ciprofloxacin residues). Here a novel and rapid assay for ciprofloxacin residual detection through optical microbiological screening in commercially pasteurized cow{\textquoteright}s milk samples is described. Escherichia coli ATCC 11303 cell proliferation was optically monitored by measuring endogenous (beta-gal activity that was determindd through colorimetric assay in the presence of a chromogenic beta-gal artificial substrate. Optical density of E. coli cell culture (linked to cell proliferation) was positively correlated with endogenous beta-gal activity. As the presence of ciprofloxacin residues inhibits the E. coli cell proliferation in tested samples, (3-gal levels decreased more in exposed samples than in control. The essential step of beta-gal induction (usually obtained by IPTG) was obtained by exploiting the lactose present in the milk. Our findings show a detection of ciprofloxacin residues at 1 MRL concentration after 1 h using ONPG as chromogenic 3 gal artificial substrate and lactose as (3-gal inducer. Compared to previously described methods, this assay proved to be a rapid, proficient and more eco-friendly (i.e. minimizing the use of additional reagents) system that could be potentially employed as screening method for detection ciprofloxacin residues in cow{\textquoteright}s milk. (C) 2016 Elsevier B.V. All rights reserved.

}, keywords = {Antibiotic resistance, Farm animals, Fluoroquinolones, HACCP, One health, Primary production, Risk assessment and management}, issn = {0026-265X}, doi = {10.1016/j.microc.2016.12.014}, author = {Kalunke, Raviraj M. and Grasso, Gerardo and D{\textquoteright}Ovidio, Renato and Dragone, Roberto and Frazzoli, Chiara} } @article {45398, title = {Determination of the effect of polyamines on an oil-degrading strain of Yarrowia lipolytica using an odc minus mutant}, journal = {Fems Yeast Research }, volume = {18}, year = {2018}, month = {DEC}, pages = {10.1093/femsyr/foy073}, type = {Article }, abstract = {Yarrowia lipolytica is an ascomycetous dimorphic yeast with immense potential for industrial applications, including bioremediation of crude oil-contaminated environments. It has been shown that a dimorphic marine isolate of Y. lipolytica (var. indica) has significant capacity to degrade fatty acids and alkanes, when in its yeast morphology. It has also been demonstrated that polyamines play an important role in the yeast-to-mycelium transition of different strains of Y. lipolytica that are unable to utilize those carbon sources. To determine the role of polyamines on their capacity to utilize oils and hydrocarbons, on the dimorphic transition, and also on other characteristics of the var. indica strain of Y. lipolytica, we proceeded to obtain ornithine decarboxylase minus (odc(-)) mutants. These mutants behaved as yeasts independently of the concentrations of putrescine added. Further, they conserved the oil-degrading capacity of the parent strain. The odc(-) mutant can thus be used in fatty acid degradation, and oil spill remediation with distinct advantages.}, issn = { 1567-1356}, doi = { 10.1093/femsyr/foy073}, author = {Campos-Gongora, E. and Palande, A. S. and Leon-Ramirez, C. and Pathan, E. K. and Ruiz-Herrera, J. and Deshpande, M. V.} } @article {44237, title = {Development of enhanced hypericin yielding transgenic plants and somaclones: high throughput direct organogenesis from leaf and callus explants of Hypericum perforatum}, journal = {Industrial Crops and Products}, volume = {111}, year = {2018}, month = {JAN}, pages = {544-554}, type = {Article}, abstract = {

Hypericum perforatum is well known for its anti-depressent properties due to the presence of hypericins and hyperforins. The direct regeneration protocol from leaf explants and Agrobacterium tumefaciens mediated genetic transformation is a prerequisite for gene transfer studies in this valuable plant system as H. perforatum has shown its recalcitrance to these studies previously. The aim of generating transgenic shoots or somaclones in the present study is to select high hypericine yielding H. perforatum plants. High throughput direct bud organogenesis from leaf explants has been achieved for the first time in this plant system on media combination of MS + 5.0 mg/l BAP + 1.0 mg/l. This medium interestingly also worked as the indirect regeneration media for generation of somaclones from callus cultures. Thus far optimized single media can be used for direct and indirect regeneration in H. perforatum. The direct regeneration frequency of plantlets from leaf explants was found to be 80\% while 100\% was the regeneration frequency noted for indirect plantlet regeneration from callus cultures. The optimized direct regeneration protocol from leaf explants was utilized for A. tumefaciens (harbouring pCAMBIA 1301) mediated genetic transformation studies with the aim of establishing transgenic lines of H. perforatum. The resultant study successfully gave rise to kanamycin resistant GUS positive shoots with transformation efficiency of 3136 +/- 3.6. A total of four transgenic H. perforatum clones namely T2, T3, T5 and T8 with different growth parameters were established, where highest of fivefold increase in hypericin content was recorded by T5 (276.8 +/- 9.2 mu g/g dry wt.) in comparison to control non transformed plants (35.6 +/- 2.7 mu g/g dry wt.). Interestingly the presence of serotonin and melatonin was also detected in transgenic plants on TLC basis. The transgenic nature of the plants was confirmed by PCR with amplification of uidA gene. Apart from it, from indirect regeneration from callus, total of ten somaclones were generated. The ISSR profiling of somaclones scored a total of 156 bands, among which 118 were polymorphic in nature. The glasshouse established soma clones showed up to twofold increase in hypericin content on HPLC analysis.

}, keywords = {Direct regeneration, Hypericin, Hypericum perforation, Indirect regeneration, ISSR, Somaclones, Transgenic plants}, issn = {0926-6690}, doi = {10.1016/j.indcrop.2017.11.032}, author = {Khan, Shamshad A. and Verma, Priyanka and Arbat, Akshata and Gaikwad, Sushma and Parasharami, Varsha A.} } @article {44452, title = {Diastereoselective synthesis of (A{\textpm})- epi-subincanadine C}, journal = {ACS Omega}, volume = {3}, year = {2018}, month = {MAY}, pages = {5308-5316}, type = {Article}, abstract = {Starting from indolylmaleimide, concise and efficient total synthesis of ({\textpm})-epi-subincanadine C was described via stereoselective Wittig olefination, base-induced selective mono-prenylation, regioselective Grignard reaction, diastereoselective Pictet{\textendash}Spengler cyclization, regioselective oxidative carbon{\textendash}carbon double-bond cleavage, one-pot reductions, and intramolecular cyclization pathway. An attempted synthesis of ({\textpm})-subincanadine C via diastereoselective Grignard addition to the α,β-unsaturated γ-lactam or diastereoselective reduction of a carbon{\textendash}carbon double bond also resulted in yet another route to ({\textpm})-epi-subincanadine C.}, doi = {10.1021/acsomega.8b00587}, author = {Kalshetti, Manojkumar and N. P. Argade} } @conference {44600, title = {Differential responses of CHO cells adapted to limitation of inorganic phosphate, glucose or glutamine}, booktitle = {255th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nexus of Food, Energy, and Water}, year = {2018}, month = {MAR }, publisher = {American-Chemical-Society, 1155 16TH ST, NW, Washington, DC 20036 USA}, organization = {American-Chemical-Society, 1155 16TH ST, NW, Washington, DC 20036 USA}, address = {New Orleans, LA}, author = {Maralingannavar, Vishwanathgouda and Parmar, Dharmeshkumar and Pant, Tejal and Gadgil, Chetan and Panchagnula, Venkateswarlu and Gadgil, Mugdha} } @article {44453, title = {Dihedral angle control to improve the charge transport properties of conjugated polymers in organic field effect transistors}, journal = {Chemical Physics Letters}, volume = {695}, year = {2018}, month = {MAR}, pages = {51-58}, abstract = {Diketopyrrolopyrrole (DPP) and i-Indigo (i-Ind) are two monomers that are widely explored as active materials in organic field effect transistor and solar cells. These two molecules showed impressive charge carrier mobility due to better packing that are facilitated by quadrupoles. We hypothesized that the copolymers of these monomers would also exhibit high charge carrier mobility. However, we envisioned that the dihedral angle at the connecting point between the monomers will play a crucial role in packing as well as charge transport. To understand the impact of dihedral angle on charge transport, we synthesized three copolymers, wherein the DPP was sandwiched between benzenes, thiophenes and furans. The copolymer of i-Indigo and furan comprising DPP showed a band gap of 1.4 eV with a very high dihedral angle of 179 degrees. The polymer was found to pack better and the coherence length was found to be 112 angstrom. The hole carrier mobility of these polymer was found to be highest among the synthesized polymer i. e. 0.01 cm(2)/vs. The copolymer comprising benzene did not transport hole and electrons. The dihedral angle at the connecting point between i and Indigo and benzene DPP was 143 angstrom, which the packing and consequently charge transport properties. (C) 2018 Elsevier B. V. All rights reserved.}, doi = {10.1016/j.cplett.2018.01.052}, author = {Dharmapurikar, Satej S. and Chithiravel, Sundaresan and Mane, Manoj V. and Deshmukh, Gunvant and Krishnamoorthy, Kothandam} } @article {44615, title = {Direct access to N-alkylated amines and imines via acceptorless dehydrogenative coupling catalyzed by a cobalt(ii)-NNN pincer complex}, journal = {Catalysis Science \& Technology}, volume = {8}, year = {2018}, month = {JUL}, pages = {3469-3473}, abstract = {

A simple, phosphine-free Co(ii)-NNN pincer complex catalyzed direct N-alkylation of anilines with alcohols via hydrogen auto-transfer (HA) and selective acceptorless dehydrogenative coupling (ADC) of benzylamines with alcohols affording imines with the liberation of molecular hydrogen and water is reported.

}, issn = {2044-4753}, doi = {10.1039/c8cy00859k}, author = {Midya, Siba P. and Pitchaimani, Jayaraman and Landge, Vinod G. and Madhu, Vedichi and Balaraman, Ekambaram} } @article {45368, title = {Direct synthesis of diethyl carbonate from ethanol and carbon dioxide over ceria catalysts}, journal = {New Journal Of Chemistry}, volume = {42}, year = {2018}, month = {NOV}, pages = {17546-17552}, type = {Article}, abstract = {

Direct synthesis of diethyl carbonate (DEC) by carboxylation of ethanol with CO2 was investigated over ceria catalysts. 2-Cyanopyridine (2-CP) was used for trapping water formed in the reaction and to shift the equilibrium towards the product side. An optimal dependence (volcanic plot) of the catalytic activity on the acidity/basicity molar ratio was observed. Neat ceria (procured from Daiichi Kigenso Kagaku Kogyo Co. Ltd, Japan) showed higher catalytic activity than metal incorporated ceria catalysts. CeO2 had the right kind of acidity/basicity ratio to activate ethanol and CO2 simultaneously, yielding DEC. The catalyst was reusable. The yield of DEC obtained in this study using the commercial catalyst was higher than that reported by others using ceria catalysts prepared by other methods. Under optimum conditions (ethanol:2-CP molar ratio = 2:1, catalyst = 2.17 wt\% with respect to ethanol, CO2 pressure = 40 bar, reaction temperature = 150 degrees C and reaction time = 3 h) in a batch reaction, a DEC yield as high as 45 mol\% (i.e., 38.7 mmol mmol(-1) of CeO2) was obtained.

}, issn = { 1144-0546}, doi = {10.1039/c8nj04090g}, author = {Giram, Ganesh G. and Bokade, Vijay V. and Darbha, Srinivas} } @article {44386, title = {Disintegrable NIR light triggered gold nanorods supported liposomal nanohybrids for cancer theranostics}, journal = {Bioconjugate Chemistry}, volume = {29}, year = {2018}, month = {MAY}, pages = {1510-1518}, abstract = {In this work, facile synthesis and application of targeted, dual therapeutic gold nanorods-liposome (GNR-Lipos) nanohybrid for imaging guided photothermal therapy and chemotherapy is investigated. The dual therapeutic GNR-Lipos nanohybrid consists of GNR supported, and doxorubicin (DOX) loaded liposome. GNRs not only serve as a photothermal agent and increase the drug release in intracellular environment of cancer cells, but also provide mechanical strength to liposomes by being decorated both inside and outside of bilayer surfaces. The designed nanohybrid shows a remarkable response for synergistic chemophotothermal therapy compared to only chemotherapy or photothermal therapy. The NIR response, efficient uptake by the cells, disintegration of GNR-Lipos nanohybrid, and synergistic therapeutic effect of photothermal and chemotherapy over breast cancer cells MDA-MB-231 are studied for the better development of a biocompatible nanomaterial based multifunctional cancer theranostic agent.}, doi = {10.1021/acs.bioconjchem.7b00801}, author = {Chauhan, Deepak S. and Prasad, Rajendra and Devrukhkar, Janhavi and Selvaraj, Kaliaperumal and Srivastava, Rohit} } @article {45371, title = {Dissociative chemisorption of hydrogen molecules on defective graphene-supported aluminium clusters: a computational study}, journal = {Physical Chemistry Chemical Physics }, volume = {20}, year = {2018}, month = {NOV}, pages = {26506-26512}, type = {Article}, abstract = {

Using periodic density functional theory-based calculations, in the present study, we address the chemical bonding between aluminium clusters (Al-n, n = 4-8 and 13) and monovacant defective graphene. The adsorption strength of the above-mentioned aluminium clusters is fivefold (approximate to 3 to 5 eV) higher on defective graphene as compared to the earlier reported values on non-defective graphene and BN-doped graphene. The Bader charge analysis and different charge densities reveal that this adsorption is driven by significant charge transfer from the Al clusters to defective graphene. Thus, chemisorbed Al clusters demonstrate high activity towards dissociative adsorption of molecular hydrogen.

}, issn = { 1463-9076}, doi = {10.1039/c8cp05711g}, author = {Kumar, Deepak and Govindaraja, Thillai and Krishnamurty, Sailaja and Kaliaperumal, Selvaraj and Pal, Sourav} } @article {45367, title = {Distribution of water in the pores of periodic mesoporous organosilicates - a proton solid state MAS NMR study}, journal = {Physical Chemistry Chemical Physics }, volume = {20}, year = {2018}, month = {DEC}, pages = {29351-29361}, type = {Article}, abstract = {Solid state proton (H-1) magic angle spinning (MAS) NMR has been employed to study the distribution of confined water in ethane substituted periodic mesoporous organosilicate (PMOE) materials. Proton spectra acquired at different hydration levels are analysed and interpreted in terms of water clusters of various sizes and distributions of water layers on the pore surface. For comparison, we also performed similar experiments on SBA-15. The formation of larger clusters at lower hydration suggests that the pores of PMOE are getting filled with water at lower hydration levels than those in SBA-15. For PMOE, the simultaneous presence of two major resonances in the ranges 3.6-4.1 ppm and 4.4-5.2 ppm and their behaviour upon hydration imply a water layer distribution that is the sum of two contributions, corresponding to fully filled and partially filled pores or pore segments. Furthermore, the behaviour mentioned above suggests that both radial and axial filling mechanisms play a significant role in the hydration process. For SBA-15, as a function of hydration, we observed a smooth variation in the proton chemical shift of the main dynamic resonance. In accordance with previous studies, this is attributed to the gradual increase in the average thickness of water layers with an increase in hydration, and to a pore filling mechanism that is predominantly radial.}, issn = {1463-9076}, doi = { 10.1039/c8cp04902e}, author = {Veena, V. S. and Illath, Kavya and Lazar, Anish and Vinod, C. P. and Ajithkumar, T. G. and Jayanthi, S.} } @article {44454, title = {Divergent synthesis of oxindolylidene acetates and spirooxindolopyrrolidones from arynes}, journal = {Organic Letters}, volume = {20}, year = {2018}, month = {MAR}, pages = {1483-1486}, abstract = {A novel process for the preparation of various (E)-oxindolylidene acetates using arynes and carbamoylpropiolates has been developed. The utility of this protocol is also further extended to the one-pot synthesis of complex spirooxindolopyrrolidones. This method provides a milder and transition-metal-free access to both of the target scaffolds in moderate to good yields.}, doi = {10.1021/acs.orglett.7b03661}, author = {Pandya, Virat G. and Mhaske, Santosh B.} } @article {44456, title = {Diversity in binding, regulation, and evolution revealed from high-throughput ChIP}, journal = {PLoS Computational Biology}, volume = {14}, year = {2018}, month = {APR}, pages = {Article Number: e1006090}, abstract = {

Genome-wide in vivo protein-DNA interactions are routinely mapped using high-throughput chromatin immunoprecipitation (ChIP). ChIP-reported regions are typically investigated for enriched sequence-motifs, which are likely to model the DNA-binding specificity of the profiled protein and/or of co-occurring proteins. However, simple enrichment analyses can miss insights into the binding-activity of the protein. Note that ChIP reports regions making direct contact with the protein as well as those binding through intermediaries. For example, consider a ChIP experiment targeting protein X, which binds DNA at its cognate sites, but simultaneously interacts with four other proteins. Each of these proteins also binds to its own specific cognate sites along distant parts of the genome, a scenario consistent with the current view of transcriptional hubs and chromatin loops. Since ChIP will pull down all X-associated regions, the final reported data will be a union of five distinct sets of regions, each containing binding sites of one of the five proteins, respectively. Characterizing all five different motifs and the corresponding sets is important to interpret the ChIP experiment and ultimately, the role of X in regulation. We present DIVERSITY which attempts exactly this: it partitions the data so that each partition can be characterized with its own de novo motif. DIVERSITY uses a Bayesian approach to identify the optimal number of motifs and the associated partitions, which together explain the entire dataset. This is in contrast to standard motif finders, which report motifs individually enriched in the data, but do not necessarily explain all reported regions. We show that the different motifs and associated regions identified by DIVERSITY give insights into the various complexes that may be forming along the chromatin, something that has so far not been attempted from ChIP data. Webserver at nci.res.i, if; standalone (Mac OS X/Linux) from from https://github.com/NarlikarLab/DIVERSITY/releases/tag/v1.0.0.

}, doi = {10.1371/journal.pcbi.1006090}, author = {Mitra, Sneha and Biswas, Anushua and Narlikar, Leelavati} } @article {44457, title = {Draft genome sequence of Marinomonas fungiae strain AN44T (JCM 18476T), isolated from the coral Fungia echinata from the Andaman Sea}, journal = {Genome Announcements}, volume = {6}, year = {2018}, month = {MAR}, abstract = {Marinomonas fungiae strain AN44Twas isolated from mucus of the coralFungia echinataOptimum growth occurs at 3 to 5\% NaCl. The draft genome is 4.2 Mb, with 3,776 protein-coding genes. It harbors genes for the degradation of aromatic compounds, such as quinate, ferulate,p-coumarate, protocatechuate, andp-hydroxyphenylacetate.}, doi = {10.1128/genomeA.00112-18}, author = {Kumari, Prabla and Badhai, Jhasketan and Das, Subrata K.} } @article {44647, title = {Dynamics of loops at the substrate entry channel determine the specificity of iridoid synthases}, journal = {Febs Letters}, volume = {592}, year = {2018}, month = {AUG}, pages = {2624-2635}, abstract = {

Iridoid synthases belong to the family of short-chain dehydrogenase reductase involved in the biosynthesis of iridoids. Despite having high sequence and structural homology with progesterone 5 beta- reductase, these enzymes exhibit differential substrate specificities. Previously, two loops. L1 and L2 at substrate-binding pocket, were suggested to be involved in generating substrate specificity. However, the structural basis of specificity determinants was elusive. Here, combining sequence and structural analysis, site-directed mutagenesis, and molecular dynamics simulations, we have shown that iridoid synthase contains two channels for substrate entry whose geometries are altered by L1-L2 dynamics, primarily orchestrated by interactions of residues Glu161 and Gly162 of L1 and Asn358 of L2. A complex interplay of these interactions confer the substrate specificity to the enzyme.

}, keywords = {iridoid synthase, iridoids, Molecular dynamics simulations, progesterone 5 beta-reductase, Substrate specificity}, issn = {1873-3468}, doi = {10.1002/1873-3468.13174}, author = {Sandholu, Anand S. and Mohole, Madhura and Duax, William L. and Thulasiram, Hirekodathakallu V. and Sengupta, Durba and Kulkarni, Kiran} } @article {45582, title = {Data on metabolic profiling of spongy tissue disorder in Mangifera indica cv. Alphonso}, journal = {Data in Brief}, volume = {22}, year = {2019}, month = {FEB}, pages = {145-157}, type = {Article}, abstract = {Data in this article presents aroma volatiles and fatty acids composition of mesocarp specific malady namely spongy tissue disorder in Mangifera indica cv. Alphonso. Quantitative changes in various aroma volatile compound classes as well as saturated and unsaturated fatty acids in spongy tissue vis-{\`a}-vis healthy mesocarp have been analyzed throughout the development of the disorder. Statistical data analysis correlates the dynamic changes in the aroma volatiles composition to that of the modulation in the fatty acids profile.}, doi = {10.1016/j.dib.2018.11.140}, author = {Oak, P. S. and Deshpande, A. B. and Pujari, K. H. and Prabhudesai, S. S. and Giri, A. P. and Gupta, V. S.} } @article {46107, title = {Demystifying a hexuronic acid ligand that recognizes Toxoplasma gondii and blocks its invasion into host cells}, journal = {Organic \& Biomolecular Chemistry}, volume = {17}, year = {2019}, month = {MAY}, pages = {4535-4542}, type = {Article}, abstract = {

Toxoplasma gondii is a ubiquitous eukaryotic pathogen responsible for toxoplasmosis in humans and animals. This parasite is an obligate intracellular pathogen and actively invades susceptible host cells, a process which is mediated by specific receptor-ligand interactions. Here, we have identified an unnatural 2,4-disulfated D-glucuronic acid (Di-S-GlcA), a hexuronic acid composed of heparin/ heparan sulfate, as a potential carbohydrate ligand that can selectively bind to T. gondii parasites. More importantly, the gelatin conjugated Di-S-GlcA multivalent probe displayed strong inhibition of parasite entry into host cells. These results open perspective for the future use of Di-S-GlcA epitopes in biomedical applications against toxoplasmosis.

}, issn = {1477-0520}, doi = {10.1039/c9ob00744j}, author = {Subramani, Balamurugan and Shantamurthy, Chethan D. and Maru, Parag and Belekar, Meenakshi A. and Mardhekar, Sandhya and Shanmugam, Dhanasekaran and Kikkeri, Raghavendra} } @article {46255, title = {Dendrite growth suppression by Zn2+-integrated nafion ionomer membranes: beyond porous separators toward aqueous Zn/V2O5 batteries with extended cycle life }, journal = {Energy Technology}, volume = {7}, year = {2019}, month = {SEP}, type = {Article}, abstract = {

The dendritic/irregular growth of zinc deposits in the anode surface is often considered as a major intricacy limiting the lifespan of aqueous zinc-ion batteries. The effect of separators on the evolution of the surface morphology of the anode/cathode is never thoroughly studied. Herein, for the first time, the efficacy of the Zn2+-integrated Nafion ionomer membrane is demonstrated as a separator to effectively suppress the growth of irregular zinc deposits in the metallic anode of an aqueous Zn/V2O5 battery. The Zn2+-ions coordinated with the SO3- moieties in Nafion result in a high transference number of the Zn2+ cation, all the while facilitating a high ionic conductivity. The Zn2+-integrated Nafion membrane enables the Zn/V2O5 cell to deliver a high specific capacity of 510 mAh g(-1) at a current of 0.25 A g(-1), which is close to the theoretical capacity of anhydrous V2O5 (589 mAh g(-1)). Moreover, the same cell exhibits an excellent cycling stability of 88\% retention of the initial capacity even after 1800 charge-discharge cycles, superior to that of the Zn/V2O5 cells comprising conventional porous separators.

}, doi = {10.1002/ente.201900442}, author = {Ghosh, Meena and Vijayakumar, Vidyanand and Kurungot, Sreekumar} } @article {45806, title = {Density functional theory-based study of the magnetic and optical properties of PbMO3 (M = Cr, Fe) using the modified BeckeJohnson mBJ functional}, journal = {Journal of Physics and Chemistry of Solids}, year = {2019}, month = {MAY}, type = {Article}, chapter = {275-282}, abstract = {

In this study, we employed the density functional theory (DFT) approach using WIEN2k code to study the magnetic and optical behaviors of PbCrO3 and PbFeO3 perovskites in both cubic and tetragonal phases. We determined the stability of the ferromagnetic state in terms of the enthalpy of formation, the half-metallic behavior, and spin polarization. The origin and nature of the ferromagnetic state were attributed to John-Teller distortion and a super-exchange mechanism. Comparisons of the calculated crystal field, John-Teller distortion, and exchange energies indicated the stability of the ferromagnetic nature. Due to strong hybridization, the magnetic moment was reduced at the Cr/Fe sites but generated at the nonmagnetic sites. The optical characteristics were explained by in-depth analyses of the polarization, plasmonic resonance, transparency, and other features in terms of the computed parameters.

}, issn = {00223697}, doi = {10.1016/j.jpcs.2017.12.030}, author = {Mahmood, Q. and Hassan, M. and Bhamu, K.C. and Yaseen, M. and Ramay, S.M. and Mahmood, A.} } @article {46111, title = {Depolymerization of lignin using a solid base catalyst}, journal = {Energy \& Fuels}, volume = {33}, year = {2019}, month = {MAY}, pages = {4369-4377}, type = {Article}, abstract = {

Lignin extraction from lignocellulosic biomass has attracted considerable attention for an alternative production of sustainable fuels and chemicals. We report the lignin isolation from coconut coir using Klason, organosolv, and soda methods and the depolymerization of isolated lignin to value-added chemicals using a solid base catalyst. The yield of isolated lignin by the Klason method was found to be about 4 to 6 times higher than that by other methods. The structure of isolated Klason lignin (CC-KL), organosolv lignin (CC-ORGL), and soda lignin (CC-SL) was studied using attenuated total reflection (ATR), NMR, microanalysis, and so forth. The monomer molecular formula derived from microanalysis suggested that coir lignin is rich in guaiacyl units. ATR and C-13 NMR clearly indicate that CC-ORGL contains more C-C bonds compared to CC-KL and CC-SL. Subsequently, these isolated lignins were depolymerized over a solid base catalyst (NaX) under atmospheric pressure. CC-SL shows a high yield of aromatic products (28\%) compared to CC-ORGL and CC-KL. In order to develop a sustainable future technology, one-pot depolymerization of coconut coir was performed which resulted in a high yield (64\%) of aromatic products.

}, issn = {0887-0624}, doi = {10.1021/acs.energyfuels.9b00621}, author = {Chaudhary, Richa and Dhepe, Paresh L.} } @article {46420, title = {Descriptors to predict dye-sensitized semiconductor based photocatalyst for hydrogen evolution reaction}, journal = {ChemCatChem}, year = {2019}, type = {Article; Early Access}, abstract = {

Discovering efficient photocatalysts for hydrogen production from water splitting is highly desirable. Computational studies can help in rational designing of such catalysts through high throughput screening of materials. However, for that purpose one needs to identify descriptors that not only connects material properties with their functionality but are easy and inexpensive to compute. Using a combination of density functional theory based calculations and experiments we show two descriptors, namely, charge injection efficiency and electron hole separation, that can be used for in silico design of new and efficient dye-sensitized-semiconductor composites as catalysts for hydrogen evolution reaction.

}, keywords = {charge injection, descriptor, dye-sensitized semiconductors, electron-hole separation, H-2 evolution}, issn = {1867-3880}, doi = {10.1002/cctc.201901924}, author = {Sappati, Subrahmanyam and George, Leena and Swamy, Vincent Paul and Devi, R. Nandini and Ghosh, Prasenjit} } @article {46168, title = {Design and synthesis of 2-amino-thiophene-proline-conjugates and their anti-tubercular activity against mycobacterium tuberculosis H37Ra}, journal = {ChemistrySelect}, volume = {4}, year = {2019}, month = {MAR }, pages = {2851-2857}, type = {Article}, abstract = {

The emergence of extensively drug resistant tuberculosis (XDRTB) and multi-drug resistant tuberculosis (MDR-TB) has necessitated the development of new drugs with short chemotherapy treatment regime and cost effectiveness. To overcome these challenges, we are reporting the synthesis of a series of 2-amino-thiophene-proline-conjugates which show potent invino and ex-vivo anti-tubercular (anti-TB) activity against mycobacterium tuberculosis (rntb) H37Ra. The synthesis of these 2-amino-thiophene-proline-conjugates was carried out via solution phase peptide coupling reactions using methyl-2aminothiophene-3-carboxylate 8 as an intermediate obtained by modified gewald reaction. Intermediate 8 was coupled with different amino acids to obtain dipeptides 3, 4, 5, 6a and 7. Priliminary anti-TB assay data encoureaged us to synthesize modified proline derivatives 6b-6k via formation of a benzoxazinone intermediate 16. Most of these conjugates are active against mtb H37Ra in both active (A) and dormant (D) strains. They are also active against drug resistant mtb H37Ra strains. A trifluoroethyl ester analog, 6i was the most potent among the series [MIC 1 mu g/mL] along with 6f and 6g [MIC 2-6 mu g/mL]. Cytotoxicity studies suggested that, these compounds are less cytotoxic to human cell lines HeLa, MCF-7, HUVEC and hence possess high selectivity index (SI). Docking studies revealed that the binding mode of most active compounds 6i, 6g and 6f is in accordance with their bioactivity studies having docking score 8.969, 8.446 and 7.865, respectively. More- over, in sllico ADME properties suggest that all the compounds possess drug like properties.

}, keywords = {2-aminothiophene, Anti-tubercular, docking studies, Inh A gene, selectivity index}, issn = {2365-6549}, doi = {10.1002/slct.201803370}, author = {Baravkar, Sachin B. and Wagh, Mahendra A. and Nawale, Laxman U. and Choudhari, Amit S. and Bhansali, Sujit and Sarkar, Dhiman and Sanjayan, Gangadhar J.} } @article {45483, title = {Design and synthesis of aromatic polyesters bearing pendant clickable maleimide groups}, journal = {Journal of Polymer Science Part A-Polymer Chemistry}, volume = {57}, year = {2019}, month = {MAR }, pages = {630-640}, type = {Article}, abstract = {

A bisphenol bearing pendant maleimide group, namely, N-maleimidoethyl-3, 3-bis(4-hydroxyphenyl)-1-isobenzopyrrolidone (PPH-MA) was synthesized starting from phenolphthalein. Aromatic (co)polyesters bearing pendant maleimide groups were synthesized from PPH-MA and aromatic diacid chlorides, namely, isophthaloyl chloride (IPC), terephthaloyl chloride (TPC), and 50:50 mol \% mixture of IPC and TPC by low temperature solution polycondensation technique. Copolyesters were also synthesized by polycondensation of different molar proportions of PPH-MA and bisphenol A with IPC. Inherent viscosities and number-average molecular weights of aromatic (co)polyesters were in the range of 0.52-0.97 dL/g and 20,200-32,800 g/mol, respectively indicating formation of medium to reasonably high-molecular-weight polymers. C-13 NMR spectral analysis of copolyesters revealed the formation of random copolymers. The 10\% weight loss temperature of (co)polyesters was found in the range 470-484 degrees C, indicating their good thermal stability. A selected aromatic polyester bearing pendant maleimide groups was chemically modified via thiol-maleimide Michael addition reaction with two representative thiol compounds, namely, 4-chlorothiophenol and 1-adamantanethiol to yield post-modified polymers in a quantitative manner. Additionally, it was demonstrated that polyester containing pendant maleimide groups could be used to form insoluble crosslinked gel in the presence of a multifunctional thiol crosslinker. (c) 2018 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2019, 57, 630-640

}, keywords = {crosslinking, maleimide group, modification, polyesters, thiol-maleimide}, issn = {0887-624X}, doi = {10.1002/pola.29303}, author = {Nagane, Samadhan S. and Kuhire, Sachin S. and Jadhav, Uday A. and Dhanmane, Sushilkumar A. and Wadgaonkar, Prakash P.} } @article {46125, title = {Design, synthesis and biological evaluation of (E)-5-styryl-1,2,4-oxadiazoles as anti-tubercular agents}, journal = {Bioorganic Chemistry}, volume = {86}, year = {2019}, month = {MAY}, pages = {507-512}, type = {Article}, abstract = {

Cinnamic acid and its derivatives are known for anti-tubercular activity. The present study reports the synthesis of cinnamic acid derivatives via bioisosteric replacement of terminal carboxylic acid with {\textquoteleft}{\textquoteleft}oxadiazole{\textquoteright}{\textquoteright}. A series of cinnamic acid derivatives (styryl oxadiazoles) were designed and synthesized in good yields by reaction of substituted cinnamic acids (2, 15a-15s) with amidoximes. The synthesized styryl oxadiazoles were evaluated in vitro for anti-tubercular activity against Mycobacterium tuberculosis (Mtb) H37Ra strain. The structure-activity relationship (SAR) study has identified several compounds with mixed anti-tubercular profiles. The compound 32 displayed potent anti-tubercular activity (IC50= 0.045 mu g/mL). Molecular docking studies on mycobacterial enoyl-ACP reductase enzyme corroborated well with the experimental findings providing a platform for structure based hit-to-lead development.

}, keywords = {1, 2, 4-Oxadiazole, Anti-tubercular, Bioisosteres, Cinnamic acid, Molecular docking}, issn = {0045-2068}, doi = {10.1016/j.bioorg.2019.01.054}, author = {Upare, Abhay Atmaram and Gadekar, Pradip K. and Sivaramakrishnan, H. and Naik, Nishigandha and Khedkar, Vijay M. and Sarkar, Dhiman and Choudhari, Amit and Roopan, S. Mohana} } @article {47485, title = {Designed amphiphilic polystyrene as surfactant for oligo(p-phenylenevinylene)-incorporated PS nanobeads and visual detection of bilirubin in human blood serum}, journal = {ACS Applied Polymer Materials}, volume = {1}, year = {2019}, month = {MAY}, pages = {1230-1239}, type = {Article}, abstract = {Amphiphilic polystyrene having pendant glucuronic acid (PS-DGlu) was designed and systematically synthesized to be used as a stabilizing agent in styrene miniemulsion polymerization, while covalently incorporating oligo(p-phenylenevinylene) (OPV)-based fluorophore to prepare PSG-OPV-n. This OPV fluorophore was incorporated with an aim to work as a signal transducer, while glucuronic acid on the surface of PS nanobeads would act as the water solubilizing moiety for PS to enable it to function as surfactant and also serve as an interaction site for free bilirubin to facilitate noncovalent interaction via hydrogen bonding. Efficient energy transfer from OPV to bilirubin was observed, owing to the appreciable spectral overlap between emission of OPV and absorption of bilirubin. Visual color change from blue to bluish green was observed under an UV lamp after the addition of bilirubin into the polymer. Selectivity of the sensor was checked among the pool of other interferences, such as glucose, sucrose, metal ions, cholesterol, and biliverdin. The limit of detection was found to be as low as 20 nM, which is far less than the clinical range for causing jaundice (<25 to >50 mu mol/L). Moreover, the developed sensor showed its effectiveness toward real time monitoring of free bilirubin in human serum.}, keywords = {amphiphilic homopolymer, bilirubin, functionalized polystyrene nanobeads, oligo(p-phenylenevinylene), sensing}, issn = {2637-6105}, doi = {10.1021/acsapm.9b00222}, author = {Makkad, Sarabjot Kaur and Asha, S. K.} } @article {45612, title = {Designing multifunctional MOFs using an inorganic motif [Cu3(μ3-OH)(μ-Pyz)] as SBU and their properties}, journal = {Crystal Growth \& Design}, volume = {19}, year = {2019}, month = {FEB}, pages = {992-1004}, type = {Article}, abstract = {

In a continuation of our interest in pyrazole-based multifunctional metal-organic frameworks (MOFs), we report herein the construction of a series of Cu(II) MOFs using pyrazole and various 5-substituted isophthalic acids. The central theme is to generate MOFs using the crystal engineering strategy of spacer and node; however, for the node we have introduced a well-known inorganic motif, a [Cu-3(mu(3)-OH)(mu-Pyz)(3)] unit. The appearance of the SBU in five MOFs confirms the robustness and reproducibility of the motif with some interesting structures of various dimensionality ranging from 1D helical and 2D herringbone grid to a complex 3D framework. The deployment of bent acids brings chirality via helicity in the system, as further confirmed by solid-state CD spectra. A detailed investigation of the porous MOFs reveals their importance as zeolite analogues for environment remediation. MOF-1-MOF-5 show some interesting photodegradation of harmful organic dyes. MOF-4 and MOF-5 show impressive selective CO2 gas sorption properties. Furthermore, magnetic properties associated with the trinuclear and hexanuclear SBUs of MOF-1 and MOF-3-MOF-5 have also been investigated.

}, doi = {10.1021/acs.cgd.8b01540}, author = {Akhtar, S. and Bala, S. and De, A. and Das, K. S. and Adhikary, A. and Jyotsna, S. and Poddar, P. and Mondal, R.} } @article {46234, title = {Detection of toxic metal ions Pb2+ in water using SiO2@Au core-shell nanostructures: A simple technique for water quality monitoring}, journal = {Chemical Physics Letters}, volume = {732}, year = {2019}, month = {OCT}, type = {Article}, abstract = {

The present paper demonstrates a development of simple, sensitive and selective optical probe for detection of Pb2+ ions in water using monodispersed silica-gold core-shell nanostructures (SiO2@Au NSs). Structural and elemental analysis confirms the phase purity of nanostructures. The SPR studies for SiO2 @Au NSs reveals, linear dynamic range for Pb2+ ions detection, in the concentration range of 100 ppb to 2 ppm, with detection limit of 100 ppb, which is 5 times higher than AuNPs. Cross sensitivity study confirm its selectivity towards Pb2+ ions over other metal ions. XPS analysis shows the interaction of Pb2+ ions with core-shell NPs.

}, doi = {10.1016/j.cplett.2019.136635}, author = {Daware, Krishna and Kasture, Manasi and Kalubarme, Ramchandra and Shinde, Rakesh and Patil, Kashinath and Suzuki, Norihiro and Terashima, Chiaki and Gosavi, Suresh and Fujishim, Akira} } @article {46144, title = {Development and evaluation of taxon-specific primers for the selected Caudovirales taxa}, journal = {Virus Research}, volume = {263}, year = {2019}, month = {APR }, pages = {184-188}, type = {Article}, abstract = {

The phage taxonomy is primarily based on the morphology derived from Transmission Electron Microscopic (TEM) studies. TEM based characterization is authentic and accepted by scientific community. However, TEM based identification is expensive and time consuming. After the phage isolation, before analysis TEM, a DNA based rapid method could be introduced. The DNA based method could dramatically reduce the number of samples analyzed by TEM and thereby increase the speed and reduce the cost of identification. In the present work, four environmental phage isolates were identified based on TEM studies and genome size. The identification of these four phages was validated using DNA based method. The taxon-specific DNA markers were identified through multiple sequence alignments. The primers were designed at conserved genes (DNA polymerase or integrase) of 4 different phage taxa viz. family Ackermannviridae, genus Jerseyvirus, genus T4virus, and genus P22virus. These primers were evaluated using both in vitro and in silico approach for the amplification of the target taxons. Majority of the primer sets were found to amplify member species of the targeted taxa in vitro. In In silico analysis, six primer sets intended for identification of family Ackermannviridae showed positive amplification of \>= 86.7\% classified species. Further, the primers targeting the genus Jerseyvirus and T4virus showed the amplification of 53.8\% and \>= 84.6\% species, respectively. The present work is a case study performed to explore the possibility of use of taxon-specific primers for identification and taxonomic studies of newly isolated phages to supplement the TEM.

}, keywords = {Bacteriophage, DNA markers, Pcr, Primers, Taxonomy, TEM}, issn = {0168-1702}, doi = {10.1016/j.virusres.2019.02.005}, author = {Newase, Sandeep K. and Gupta, Alka and Dastager, Syed G. and Kapadnis, Balu P. and Shashidhar, Ravindranath} } @article {46254, title = { Development of a nano-gold immunodiagnostic assay for rapid on-site detection of invasive aspergillosis }, journal = {Journal of Medical Microbiology}, volume = {68}, year = {2019}, month = {SEP}, pages = {1341-1352}, type = {Article}, abstract = {

Introduction. Timely detection of invasive aspergillosis (IA) caused by fungal pathogens, i.e. Aspergillus fumigatus and Aspergillus flavus, in immunocompromised patients is crucial in preventing high mortality.

Aim. To develop a simple immunoassay for the detection of galactomannan (GM), an IA biomarker.

Methodology. GM from A. fumigatus and A. flavus clinical strains was purified and characterized by X-ray diffraction, IR spectroscopy and C-13/H-1 nuclear magnetic resonance (NMR) for polyclonal antibody (pAb) production in rabbits. An enzyme-linked immunosorbent assay (ELISA) was standardized using concanavalin A to capture Aspergillus GM and pAbs to detect it. Gold nanoparticles (AuNPs) were synthesized and conjugated to pAbs for the development of a dot-blot immunoassay. The developed dot-blot was evaluated with 109 clinical serum and bronchoalveolar lavage samples.

Results. Spectroscopy studies characterized the D-galactofuranosyl groups of GM responsible for the immune response and generation of pAbs. The ELISA employing pAbs showed a sensitivity of 1 ng ml(-1) for Aspergillus GM. Furthermore, a sensitive, visual, rapid dot-blot assay developed by the conjugation of pAbs to AuNPs (similar to 24 +/- 5 nm size, -36 +/- 2 mV zeta potential) had a detection limit of 1 pg ml(-1) in serum. The pAbs interacted with Aspergillus spp. but did not cross-react with other fungal pathogen genera such as Penicillium and Candida. Evaluation of the dot-blot with 109 clinical samples showed high sensitivity (80\%) and specificity (93.2 \%), with an overall assay accuracy of 89\%.

Conclusion. The developed nano-gold immunodiagnostic assay has immense potential for practical use in rapid, specific and sensitive on-site diagnosis of IA, even under resource-limited settings.

}, doi = {10.1099/jmm.0.001040}, author = {Raval, Komal M. and Ghormade, Vandana and Rajamohanan, P. R. and Choudhary, Hansraj and Rudramurthy, Shivaprakash M. and Chakrabarti, Arunaloke and Paknikar, Kishore} } @article {46232, title = {Development of low-cost plant probiotic formulations of functional endophytes for sustainable cultivation of Coleus forskohlii}, journal = {Microbiological Research}, year = {2019}, month = {AUG}, type = {Article}, abstract = {

Deployment of plant endophytes at field level is reported to make an impact on agricultural crop productivity; development and deployment of suitable crop specific plant probiotics in a suitable delivery matrix is a value-added task. In our study, we attempted to develop bioformulations of native, fungal endophytes of Coleus forskohlii to improve plant yield using two different carrier-based materials (talc and wheat bran). Initially, fungal endophytes (RF1, SF1, and SF2) were grown on sterilized wheat bran under solid state condition and their growth kinetics and pattern were analyzed by ergosterol content and scanning electron microscope, respectively. 10-day-grown fungal endophytic cultures were used for the development of two types of formulations (wheat bran and talc-based formulations) and tested for their efficacy on host plant, C. forskohlii under field conditions. Interestingly, application of wheat bran-based endophytic formulations significantly (p \< 0.01) enhanced plant height (12-29\%), number of branches (51-63\%), root biomass (26-33\%), photosynthetic pigments (32-101\%), and forskolin content (35-56\%) compared to talc-based formulations under field conditions. Shelf life of endophytes (RF1, SF1, and SF2) in both formulations revealed spore viability in wheat bran-based formulations for 6 months storage period as compared to talc-based formulations. Overall, the present investigation envisages developing plant probiotic bioformulations of functional endophytes of C. forskohlii to enhance root biomass and in planta forskolin content.

}, doi = {10.1016/j.micres.2019.126310}, author = {Mastan, Anthati and Rane, Digeshwar and Dastager, Syed and VivekBabu, C. S.} } @article {46333, title = {Development of pristine and Au-decorated Bi2O3/Bi2WO6 nanocomposites for supercapacitor electrodes}, journal = {RSC Advances }, volume = {9}, year = {2019}, month = {OCT }, pages = {32573-32580}, type = {Article}, abstract = {

Pristine and Au-decorated Bi2O3/Bi2WO6 nanocomposites were synthesized via a facile hydrothermal method. Characterization techniques such as XRD, FESEM, HRTEM and XPS were used to explore the structural, morphological and electronic properties. Furthermore, electrochemical characterizations including cyclic voltammetry (CV), the galvanostatic charge-discharge (GCD) method, and electrochemical impedance spectroscopy (EIS) were performed to investigate the supercapacitance behaviour of the synthesized materials. Interestingly, the Au-decorated Bi2O3/Bi2WO6 nanocomposite showed a higher capacitance of 495.05 F g(-1) (1 M aqueous KOH electrolyte) with improved cycling stability (99.26\%) over 2000 cycles, measured at a current density of 1 A g(-1), when compared to the pristine Bi2O3/Bi2WO6 composite (capacitance of 148.81 F g(-1) and good cycling stability (95.99\%) over 2000 cycles at a current density of 1 A g(-1)). The results clearly reveal that the decoration of the Bi2O3/Bi2WO6 composite with Au nanoparticles enhances its supercapacitance behaviour, which can be attributed to an increase in electrical conductivity, good electrical contact between the electrode and electrolyte, and an increase in effective area. The Au-decorated Bi2O3/Bi2WO6 nanocomposite can be considered as an electrode material for supercapacitor application.

}, doi = {10.1039/c9ra06112f}, author = {Gote, Gorkshnath H. and Pathak, Mansi and More, Mahendra A. and Late, Dattatray J. and Rout, Chandra Sekhar} } @article {46315, title = {Devising chemically robust and cationic Ni(II)-MOF with nitrogen-rich micropores for moisture-tolerant CO2 capture: highly regenerative and ultrafast colorimetric sensor for TNP and multiple Oxo-anions in water with theoretical revelation}, journal = {ACS Applied Materials \& Interfaces}, volume = {11}, year = {2019}, month = {OCT}, pages = {40134-40150}, type = {Article}, abstract = {

Metal-organic frameworks (MOFs) show distinctive superiority for carbon dioxide (CO2) capture and luminescent sensing of toxic pollutants over other materials where combination of both of these properties together with improvement of hydrolytic stability and pore functionality is critical to environmental remediation applications. The Ni(II) framework [Ni-2(mu 2OH)(azdc)(tpim)](NO3)center dot 6DMA center dot 6MeOH (CSMCRI-3) (tpim = 44{\textquoteright}4(2)-(1H-imidazole-245-triyl)tripyridine H(2)azdc = azobenzene-44{\textquoteright}-dicarboxylic acid DMA = dimethylacetamide CSMCRI = Central Salt \& Marine Chemicals Research Institute) encompassing cationic [Ni-2(mu(2)-OH)(CO2)(2)] SBUs is solvothermally synthesized from nitrogen-rich and highly fluorescent organic struts. The noninterpenetrated structure containing free nitrogen atom affixed microporous channels is stable in diverse organic solvents and weakly basic and acidic aqueous solutions. The activated MOF (3a) exhibits strong CO2-framework interaction and extremely selective CO2 adsorption over N-2 (292.5) and CH4 (11.7). Importantly water vapor exposure does not affect the surface area and/or multiple CO2 uptake-release cycles signifying potential of the porous structure for long-term use under humid conditions. Aqueous-phase sensing studies illustrate extremely specific and ultrafast detection of explosive 246-trinitrophenol (TNP) via remarkable fluorescence quenching (K-SV = 1.3 x 10 (5) M-1) with a 0.25 ppm limit of detection (LOD). Furthermore 3a serves as unique luminescent probe for highly discriminative and quick responsive detection of three noxious oxo-anions (Cr2O7 (2-) CrO4 (2-) MnO4-) in water via noteworthy turn-off responses and extreme low LODs (Cr2O7 (2-) 0.9; CrO4 (2-) 0.29; MnO4- 0.25 ppm). It is imperative to stress the outstanding reusability of the MOF toward multicyclic sensing of all four major water contaminants alongside visible colorimetric changes upon individual analyte detection. Mechanistic insights in light of the electron transfer route together with density functional theory calculations portray the influence of pore functionalization in framework-analyte interactions including alternation in energy levels where varying degrees of contribution of energy transfer explicitly authenticates high quenching of the material.

}, keywords = {chemically robust cationic MOF, DFT calculation, fast responsive detection, humid CO2 capture, TNP and oxo-anion sensing}, issn = {1944-8244}, doi = {10.1021/acsami.9b15179}, author = {Goswami, Ranadip and Seal, Nilanjan and Dash, Soumya Ranjan and Tyagi, Anshu and Neogi, Subhadip} } @article {46100, title = {Dexterous route for synthesis of hollow spherical ZnO and ZnO-Ag nanocomposite with superior photocatalytic ability}, journal = {ChemistrySelect}, volume = {4}, year = {2019}, month = {MAY }, pages = {5518-5526}, type = {Article}, abstract = {

Hollow spherical ZnO and hollow ZnO-Ag nanocomposites with variable percentage of loading of Ag content were successfully fabricated through a novel, template free and easily reproducible route. Extensive characterizations were carried out using FTIR, XRD, XPS, BET, TEM and SEM. The hollow morphology of the particle and the composite encouraged a detailed photocatalysis study in comparison to solid commercial ZnO and the corresponding ZnO-Ag composite. The photocatalytic activity of the hollow particle and the composite was assessed monitoring the decolouration of methylene blue dye using UV-Vis absorption spectroscopic technique. An increased surface area for hollow morphology as compared to solid particles established a conspicuous boost in photocatalytic activity.

}, keywords = {excellent photocatalysis, synthesis, template free, ZnO hollow nanoparticles, ZnO-Ag nanocomposite}, issn = {2365-6549}, doi = {10.1002/slct.201900760}, author = {Maity, Jayeta and Bhattacharjee, Gourab and Satpati, Biswarup and Sardar, Debasmita and Ghosalya, Manoj Kumar and Bala, Tanushree} } @article {46322, title = {Diastereoselective multi-component tandem condensation: synthesis of 2-amino-4-(2-furanone)-4H-chromene-3-carbonitriles}, journal = {Organic \& Biomolecular Chemistry}, volume = {17}, year = {2019}, month = {OCT}, pages = {8853-8857}, type = {Article}, abstract = {

A general strategy for a one-pot stereoselective synthesis of 2-amino-4-(2-furanone)-4H-chromene-3-carbonitriles by reaction of salicylaldehyde, malononitrile and butenolides via a tandem Knoevenagel/Pinner/vinylogous Michael condensation is presented. The beta,gamma-butenolides gave a syn-selective MCR adduct with a dr up to 11.5 : 1. The mechanistic insight into the MCR was obtained by DFT calculations.

}, issn = {1477-0520}, doi = {10.1039/c9ob01345h}, author = {Gupta, Vijay and Sahu, Debashish and Jain, Shailja and Vanka, Kumar and Singh, Ravi P.} } @article {45626, title = {Dicationic liquid mediated synthesis of tetrazoloquinolinyl methoxy phenyl 4-thiazolidinones and their antibacterial and antitubercular evaluation}, journal = {Synthetic Communications}, year = {2019}, month = {JAN}, type = {Article}, abstract = {In a search of new potentially active antitubercular agents here we have synthesized 3-substituted phenyl-2-(4-(tetrazolo[1,5-a]quinolin-4-ylmethoxy)phenyl)thiazolidin-4-ones (8a{\textendash}l) and evaluated their antibacterial, particularly antitubercular activity. These have been conveniently synthesized by performing one{\textendash}pot cyclocondensation of 4-(tetrazolo[1,5-a]quinolin-4-ylmethoxy)benzaldehyde, anilines and mercaptoacetic acid in dicationic ionic liquid, (3-methyl-1-[3-(methyl-1H-imidazolium-1-yl)propyl]-1H-imidazolium dibromide [C3(MIM)2{\textendash}2Br]) and obtained excellent yields of (8a{\textendash}l). 4-Thiazolidinones (8a{\textendash}l) were thoroughly characterized by their spectral analyses. These compounds have been screened for their in vitro antitubercular activity against Mycobacterium tuberculosis H37Ra and Mycobacterium bovis (BCG). The compounds 8a, 8c, and 8e exhibited notable in vitro antitubercular activity compare to the reference, Rifampicin. Molecular docking study has also been performed to know the binding mode of these analogs in to the active site of DprE1 enzyme. The synthesized compounds were also evaluated for their in vitro antibacterial activity and amongst them compound 8k has shown moderate activity against both gram-negative and gram-positive bacterial strains.}, doi = {10.1080/00397911.2018.1564928}, author = {Deshmukh, A. R. and Dhumal, S. T. and Nawale, L. U. and Khedkar, V. M. and Sarkar, D. and Mane, R. A.} } @article {46342, title = {Differential dynamics underlying the Gln27Glu population variant of the beta(2)-adrenergic receptor}, journal = {Journal of Membrane Biology}, volume = {252}, year = {2019}, month = {OCT}, pages = {499-507}, type = {Article}, abstract = {

The beta (2)-adrenergic receptor (beta (2)AR) is a membrane-bound G-protein-coupled receptor and an important drug target for asthma. Clinical studies report that the population variant Gln27Glu is associated with a differential response to common asthma drugs, such as albuterol, isoproterenol and terbutaline. Interestingly, the 27th amino acid is positioned on the N-terminal region that is the most flexible and consequently the least studied part of the receptor. In this study, we probe the molecular origin of the differential drug binding by performing structural modeling and simulations of the wild-type (Gln) and variant (Glu) receptors followed by ensemble docking with the ligands, albuterol, isoproterenol and terbutaline. In line with clinical studies, the ligands were observed to interact preferentially with the Glu variant. Our results indicate that the Glu residue at the 27th position perturbs the network of electrostatic interactions that connects the N-terminal region to the binding site in the wild-type receptor. As a result, the Glu variant is observed to bind better to the three ligands tested in this study. Our study provides a structural basis to explain the variable drug response associated with the 27th position polymorphism in the beta (2)AR and is a starting step to identify genotype-specific therapeutics.

}, keywords = {beta(2)-Adrenergic receptor, G-protein-coupled receptor, GPCR, molecular dynamics, Pharmacogenetics, SNP}, issn = {0022-2631}, doi = {10.1007/s00232-019-00093-2}, author = {Bhosale, Sumedha and Nikte, V. Siddhanta and Sengupta, Durba and Joshi, Manali} } @article {46318, title = {Dimedone-based rigid organic scaffold for organizing symmetrical helical peptide chains.}, journal = {ChemistrySelect}, volume = {4}, year = {2019}, month = {OCT }, pages = {11518-11522}, type = {Article}, abstract = {

We describe herein design, synthesis and conformational investigations of polypeptides attached on a rigid dimedone template. Two identical peptide chains are attached on a single carbon containing dimedone as a scaffold. Dimedone assists in controlling the secondary interactions through strong intramolecular helical C-12 and C-15 membered bifurcated hydrogen bonding on both the peptide chains along with propagating the helical architecture of the peptide chains attached. There exists a C-6 hydrogen bonding for the single stranded peptides attached to dimedone. Extensive structural investigations involving single crystal X-ray diffraction, solution-state NMR and CD studies of oligopeptides have been undertaken.

}, keywords = {dimedone, Helical, hydrogen bonding, Peptides, template}, issn = {2365-6549}, doi = {10.1002/slct.201903087}, author = {Madica, Krishnaprasad and Lakshmi, Jerripothula K. and Madhu, Suresh and Nadimpally, Krishna Chaitanya and Gonnade, Rajesh and Jagadeesh, Bharatam and Sanjayan, Gangadhar J.} } @article {46437, title = {Dinitrogen activation on graphene anchored single atom catalysts: local site activity or surface phenomena}, journal = {Journal of Physical Chemistry C}, volume = {123}, year = {2019}, month = {NOV}, pages = {27492-27500}, type = {Article}, abstract = {

Catalysis on two-dimensional (2D) substrates with metal clusters or centers is generally dealt with as a surface phenomenon under the conjecture that the delocalized electron density is the driving force. When single atom catalysts (SACs) are anchored on such materials with delocalized electron density, for instance graphene, the stimulant for catalysis may be either the d-electrons on the metal or the system altogether. To understand the contributing factors of catalysis on such systems, a case study of dinitrogen (N-2) activation on Mo anchored graphene has been made by employing periodic and finite models of graphene. The periodic model represents a continuum of SACs anchored periodically on graphene, while the finite models are graphene nanoflakes of varying sizes and edge orientations. In addition to the physical aspects, such as size/finiteness of graphene, the influence of varying chemical compositions of the substrate on the activity is also evaluated by doping graphene with different B and N concentrations. This study, while clearly bringing out the connotation of regulating atomic composition of graphene substrate for dinitrogen activation, also surprisingly unveils the relative insignificance of varying the size and edge effects of the substrate. These features are highlighted through an analysis of red shift in the N-N stretching frequency, charge transfer to dinitrogen from the catalytic system, and structural and electronic characteristics of the catalytic system. The total and projected density of states plots reveal hybridization between the metal d orbitals and the p orbitals of carbon and nitrogen in the valence band. On the other hand, the frontier molecular orbital analysis also depicts a strong chemisorption of dinitrogen with the metal-graphene supports on account of direct hybridization between the d orbitals of the supported metal atom and the p orbitals of dinitrogen. The Bader and Lowdin charge distribution on the adsorbed dinitrogen in periodic and finite models shows the preeminence of local site over the surface activity.

}, issn = {1932-7447}, doi = {10.1021/acs.jpcc.9b06757}, author = {Maibam, Ashakiran and Govindaraja, Thillai and Selvaraj, Kaliaperumal and Krishnamurty, Sailaja} } @article {46190, title = {Direct solar-to-hydrogen generation by quasi-artificial leaf approach: possibly scalable and economical device}, journal = {Journal of Materials Chemistry A}, volume = {7}, year = {2019}, month = {FEB}, pages = {3179-3189}, type = {Article}, abstract = {

Often, a disadvantage in one area of science may become an advantage in another area. In contrast, a successful concept in one area could work for a complementary area of research too. These two philosophies have been successfully used for solar hydrogen generation and they underscore the necessity to connect relevant concepts. We, herein, report a quasi-artificial leaf (QuAL) device in a wireless configuration with a TiO2/Mn-CdS composite and NiCu as a co-catalyst for possibly scalable as well as commercially viable solar hydrogen production under one sun conditions. The device works at no applied potential and generates 10.5 mL h(-1) (16 mL h(-1)) H-2 with Ni5Cu2.5 alloy (Pt) as a co-catalyst, which corresponds to a power conversion efficiency (PCE) of 4.8\% (7.3\%). The significant resemblance of NiCu alloy to Pt in terms of its electrochemical activity and electronic structure makes the device more economical. While the millisecond lifetime of electrons in Mn-CdS is known to help for white light emission, the same factor helps to greatly improve charge utilization for H-2 production in the QuAL device. In contrast, the reabsorption of emitted light is a vexing problem in emission applications; however in the present work, reabsorption is successfully utilized to enhance hydrogen yield. Spectroscopy techniques combined with electrocatalytic studies were employed and the results correlated with solar hydrogen generation, demonstrating this as a new pathway to design better solar-light-harvesting architectures.

}, issn = {2050-7488}, doi = {10.1039/c8ta11307f}, author = {Patra, Kshirodra Kumar and Bharad, Pradnya Arunrao and Jain, Vanshika and Gopinath, Chinnakonda S.} } @article {46104, title = {Direct thermal polymerization approach to N-rich holey carbon nitride nanosheets and their promising photocatalytic H-2 evolution and charge-storage activities}, journal = {ACS Sustainable Chemistry \& Engineering}, volume = {7}, year = {2019}, month = {MAY }, pages = {9428-9438}, type = {Article}, abstract = {

Energy conversion and energy storage are two crucial challenges in green chemistry that have attracted tremendous attention for the last several decades. In this work, we have addressed both issues by synthesizing nitrogen-rich, few-layer-thick holey graphitic carbon nitride (g-C3N4) nanosheets by a simple, novel, direct thermal polymerization method, which is found to be very good in photocatalytic H-2 evolution reaction (energy-conversion) and charge-storage supercapacitor (energy-storage) applications. This as-synthesized conjugated polymer semiconductor (obtained stoichiometry C3N4.8) with unique structural and morphological advantages exhibits superior photocatalytic water splitting activity to H-2 evolution (2 620 mu mol h(-1) g(-1)) without the help of any cocatalysts under visible light in the presence of 20\% triethanolamine (TEOA). The calculated apparent quantum yield is 8.5\% at 427 nm, and the rate of photocatalytic hydrogen generation remained constant for nine consecutive catalytic cycles (9 h photocatalysis). The present material also shows electrochemical double layer capacitor (EDLC) behavior in alkaline electrolyte, where a symmetric coin cell device consisting of this electrode material without any large area support or conductive filler delivers high specific capacitance (275 F g(-1)), energy density (30 Wh kg(-1)), and power density (6651 W kg(-1)), and the supercapacitor cell can retain \>98\% capacitance efficiency up to 10 000 measured cycles at various current densities.

}, keywords = {g-C3N4, Hydrogen evolution, nanosheets, Photocatalyst, supercapacitor, water splitting}, issn = {2168-0485}, doi = {10.1021/acssuschemeng.9b00626}, author = {Antil, Bindu and Kumar, Lakshya and Reddy, K. P. and Gopinath, C. S. and Deka, Sasanka} } @article {46197, title = {Direct Z-scheme g-C3N4/FeWO4 nanocomposite for enhanced and selective photocatalytic CO2 reduction under visible light}, journal = {ACS Applied Materials \& Interfaces}, volume = {11}, year = {2019}, month = {FEB }, pages = {6174-6183}, type = {Article}, abstract = {

Photocatalytic reduction of CO2 to renewable solar fuels is considered to be a promising strategy to simultaneously solve both global warming and energy crises. However, development of a superior photocatalytic system with high product selectivity for CO2 reduction under solar light is the prime requisite. Herein, a series of nature-inspired Z-scheme g C3N4/FeWO4 composites are prepared for higher performance and selective CO2 reduction to CO as solar fuel under solar light. The novel direct Z-scheme coupling of the visible light-active FeWO4 nanoparticles with C3N4 nanosheets is seen to exhibit excellent performance for CO production with a rate of 6 mu mol/g/h at an ambient temperature, almost 6 times higher compared to pristine C3N4 and 15 times higher than pristine FeWO4. More importantly, selectivity for CO is 100\% over other carbon products from CO, reduction and more than 90\% over. H-2 products from water splitting. Our results clearly demonstrate that the staggered band structure between FeWO4 and C3N4 reflecting the nature-inspired Z-scheme system not only favors superior spatial separation of the electron hole pair in g-C3N4/FeWO4 but also shows good reusability. The present work provides unprecedented insights for constructing the direct Z-scheme by mimicking the nature for high performance and selective photocatalytic CO2 reduction into solar fuels under solar light.

}, keywords = {C3N4, CO2 reduction, FeWO4, Photocatalysis, solar fuels, Z-scheme}, issn = {1944-8244}, doi = {10.1021/acsami.8b22434}, author = {Bhosale, Reshma and Jain, Srashti and Vinod, Chathakudath Prabhakaran and Kumar, Santosh and Ogale, Satishchandra} } @article {46227, title = {Discovery of a novel oxadiazine derivative of glucocorticoids endowed with DNA binding activities and molecular docking studies}, journal = {Journal of Taibah University for Science}, volume = {13}, year = {2019}, month = {APR}, pages = {536-546}, type = {Article}, abstract = {

A series of new glucocorticoid oxadiazines (4-6) were synthesized by reacting glucocorticoids (1-3) with thiosemicarbazide and its derivatives. The structural assignment of products is confirmed on the basis of IR, H-1 NMR, C-13 NMR, MS and analytical data. The synthesized compounds (4-6) obeyed the Lipinski{\textquoteright}s "Rule of Five" analysis based on a computational prediction of molecular and pharmacokinetic properties. The interaction studies of compounds (4-6) with DNA were carried out by employing single-cell gel electrophoresis (comet assay), UV-vis and fluorescence spectroscopy. Compounds (4-6) were found capable of cellular DNA degradation breakage in isolated normal human lymphocytes. Viscometric and steady-state measurements further correlated with the comet assay studies. Hence, it could be suggested that the glucocorticoid compounds bearing a core oxadiazine scaffold would be a potent biological agent. Molecular docking studies further characterize the interaction of the synthesized compounds with DNA.

}, doi = {10.1080/16583655.2019.1603575}, author = {Sultanat and Ali, Abad and Asif, Mohd and Rizvi, Asim and Farhan, Mohd and Zaman, Shamsuz} } @article {47495, title = {Disruptive innovation at the interfaces of the drug industry}, journal = {Indian Drugs}, volume = {56}, year = {2019}, month = {JAN}, pages = {5-6}, type = {Article}, abstract = {Dr V. Premnath is currently the Head, NCL Innovations {\textendash} the group within National Chemical Laboratory (NCL) charged with the responsibility of championing the cause of technology innovation within NCL. Dr Premnath is also the Director of the Venture Center {\textendash} a technology business incubator on the NCL campus. Dr Premnath is also a Scientist, Polymer Science \& Engineering Division at NCL with an interest in technology development for medical products. Dr. V. Premnath holds a B.Tech. from the Indian Institute of Technology - Bombay and a Ph.D. from the Massachusetts Institute of Technology, USA. He has also been a Chevening Technology Enterprise Fellow with the Centre for Scientific Enterprises, London Business School and Cambridge University, UK. Dr Premnath{\textquoteright}s experience with medical products development is focused on polymeric implants and has resulted in two families of commercial products and two startups.}, author = {Premnath, V.} } @inbook {47468, title = {Distribution and bioprospecting potential of actinobacteria from Indian mangrove ecosystems}, booktitle = {Microbial Diversity in Ecosystem Sustainability and Biotechnological Applications}, year = {2019}, pages = {319-353}, publisher = {Springer, Singapore}, organization = {Springer, Singapore}, abstract = {Actinobacteria are the ecologically and economically important prokaryotes with the unprecedented ability to produce novel metabolites. They are widely distributed in nature due to their physiological and metabolic versatility. Actinobacteria from marine ecosystem are recognized as a promising source for novel bioactive metabolites. Notably, mangroves are the most fertile and productive marine ecosystem due to their ecophysiological conditions and vast microbial diversity. At the global level, there are many novel actinobacteria which have been reported from mangrove ecosystems and also explored for their bioprospecting potential. However, in India, microbiologists have explored actinobacteria from selected mangrove ecosystems for the past five decades with special reference to culturable diversity and antimicrobial, antimycobacterial, anticancer, and enzymatic activities. So far, around 22 rare actinobacterial genera have been reported from the Indian mangrove ecosystems. However, several other novel actinobacteria with promising bioprospecting potential are yet to be explored. Hence, research on actinobacteria in the Indian mangrove ecosystem is still in its infancy. This chapter will describe the exploratory research work carried out on the importance, diversity, antimicrobial and enzymatic activity, biodegradation, and nanotechnological potency of actinobacteria from the Indian mangrove ecosystems. This chapter will enable researchers to identify the gaps to be bridged for further research on Indian mangrove actinobacteria and exploit their potential to the maximum benefit to mankind.}, isbn = {978-981-13-8315-1}, doi = {10.1007/978-981-13-8315-1_11}, author = {Manikkam, Radhakrishnan and Pati, Premalata and Thangavel, Shanmugasundaram and Venugopal, Gopikrishnan and Joseph, Jerrine and Ramasamy, Balagurunathan and Dastager, Syed G.} } @article {46129, title = {Does stoichiometry matter? cocrystals of aliphatic dicarboxylic acids with isonicotinamide: odd-even alternation in melting points}, journal = {Crystengcomm}, volume = {21}, year = {2019}, month = {APR }, pages = {2481-2484}, type = {Article}, abstract = {

{This study outlines the synthesis of four cocrystals of aliphatic dicarboxylic acids {pimelic acid to sebacic acid (HOOC-(CH2) nCOOH

}, issn = {1466-8033}, doi = {10.1039/c9ce00299e}, author = {Tothadi, Srinu and Phadkule, Amala} } @article {46221, title = { Downconversion luminescence-based nanosensor for label-free detection of explosives }, journal = {Acs Omega}, volume = {4}, year = {2019}, month = {FEB}, pages = {4259-4268}, type = {Article}, abstract = {

We report a selective and sensitive nanosensor probe based on polyethylenimine (PEI)-capped downconverting nanophosphors beta-NaYF4:Gd3+, Tb3+@PEI for the detection of 2,4,6-trinitrotoluene (TNT), both in water and buffer media. These downconverting phosphors were synthesized via a hydrothermal route and are known to show excellent chemical, thermal, and photostability. They emit sharp emission peaks centered at similar to 488, 544, 584, and 619 nm, among which the peak at similar to 544 nm was remarkably quenched (similar to 90\%) by the addition of TNT without giving any new emission peak. The sensing mechanism is based on the formation of a Meisenheimer complex between the electron-rich amine-functionalized beta-NaYF4:Gd3+, Tb3+ nanophosphors and electron-deficient TNT molecule, which was prominently visualized by the change in the color of the solution from whitish to brownish yellow, enabling visual detection, followed by luminescence resonance energy transfer between the nanophosphors and the complex. A linear range for TNT detection was obtained from 0.1 to 300 mu M with a limit of detection as low as 119.9 nM. This method displayed excellent selectivity toward TNT over other nitroaromatic compounds, which had no influence on the detection. Moreover, various other classes of analytes, viz., amino acids, pesticides, and sugars, did not quench the luminescence intensity of the nanophosphors. This developed nanosensor probe possesses high, stable fluorescence brightness and capability for the selective and sensitive on-site recognition of TNT molecules in aqueous media, avoiding complicated strategies and instruments. Thus, this work promises to pave ways to many applications in the detection of ultratrace analytes.

}, doi = {10.1021/acsomega.8b03491}, author = {Malik, Monika and Padhye, Preeti and Poddar, Pankaj} } @article {47167, title = {Draft genome sequence of freshwater-derived streptomyces sp. strain BPSDS2, isolated from damte stream, northeast India}, journal = {American Society for Microbiology}, year = {2019}, month = {OCT}, type = {Article}, abstract = {

We report the draft genome sequence of Streptomyces sp. strain BPSDS2, isolated from freshwater sediments in Northeast India. The draft genome has a size of 8.27 Mb and 7,559 protein-coding sequences.

}, doi = {10.1128/MRA.00874-19}, author = {Zothanpuia and Passari, Ajit Kumar and Deka, Vinay and Rajput, Lakshmi P. M. and Priya, Purbajyoti and Dharne, Mahesh and Dastager, Syed and Mathew, Oommen K. and Hashem, Abeer and Abd_ Allah, Elsayed Fathi and Singh, Bhim Pratap} } @article {46274, title = {Dry molten globule-like intermediate during the base-induced unfolding of a multidomain protein (vol 19, pg 20307, 2017)}, journal = {Physical Chemistry Chemical Physics}, volume = {21}, year = {2019}, month = {SEP}, pages = {20499-20499}, type = {Correction}, doi = {10.1039/c9cp90219h}, author = {Acharya, Nirbhik and Mishra, Prajna and Jha, Santosh Kumar} } @article {46145, title = {Dry reforming of methane in DBD plasma over Ni-based catalysts: influence of process conditions and support on performance and durability}, journal = {Energy Technology}, volume = {7}, year = {2019}, month = {APR}, pages = {1801008}, type = {Article}, abstract = {

The conversion of greenhouse gases, H-2 and CO selectivity, H-2/CO ratio, and carbon formation in the dry reforming reaction over Ni-supported ZSM-5, Al2O3, and TiO2 are tested under thermal, plasma, and plasma-thermal conditions. It is observed that the dielectric nature, specific surface area, and acid-base properties of the support influence the performance during the DRM reaction. Typical results indicate that the best activity and syngas yield are achieved with 15Ni/Al2O3 under plasma conditions, possibly due to the high dielectric constant and surface area of Al2O3 and nanosize of Ni. In the thermal condition, the highest conversion of 73\% and 68\% for CH4 and CO2, respectively, is achieved over 15Ni/ZSM-5 at 500 degrees C. Plasma-assisted thermal conditions provide the highest conversion due to the activation of reactants and their partial conversion in the plasma zone before entering into the catalytic zone. The plasma-assisted thermocatalytic conversions of CH4 and CO2 reach the best values of 76\% and 71\%, respectively, on 15Ni/ZSM-5. Under the same conditions, 68\% and 65\% conversion of CH4 and CO2, respectively, is achieved with 15Ni/Al2O3 where the selectivity for H-2 and CO is 45\% and 58\%, respectively.

}, keywords = {DBD plasma, Dry reforming, reaction conditions, supported catalysts, Syngas}, issn = {2194-4288}, doi = {10.1002/ente.201801008}, author = {Ray, Debjyoti and Nepak, Devadutta and Janampelli, Sagar and Goshal, Partha and Subrahmanyam, Ch} } @article {47314, title = {Deciphering taxonomic and functional diversity of fungi as potential bioindicators within confluence stretch of Ganges and Yamuna Rivers, impacted by anthropogenic activities}, journal = {Chemosphere}, volume = {252}, year = {2020}, month = {AUG}, type = {Article}, abstract = {

River confluences are interesting ecological niche with limited information in respect of the structure and the functions of diverse microbial communities. Fungi are gaining global attention as promising biological spectacles for defining the trophic status of riverine systems. We condense existing knowledge in confluence diversity in two Indian rivers (i.e. Ganges and Yamuna), by combining sediment metagenomics using long read aided MinION nanopore sequencing. A total of 63 OTU{\textquoteright}s were observed, of which top 20 OTU{\textquoteright}s were considered based on relative abundance of each OTU at a particular location. Fungal genera such as\ Aspergillus, Penicillium,\ Kluveromyces, Lodderomyces,\ and\ Nakaseomyces\ were deciphered as potential bio indicators of river pollution and eutrophication in the confluent zone.\ In silico\ functional gene analysis uncovered hits for neurodegenerative diseases and xenobiotic degradation potential, supporting bioindication of river pollution in wake of anthropogenic intervention.

}, doi = {10.1016/j.chemosphere.2020.126507}, author = {Samson, Rachel and Rajput, Vinay and Shah, Manan and Yadav, Rakeshkumar and Sarode, Priyanka and Dastager, Syed G. and Dharne, Mahesh S. and Khairnar, Krishna} } @article {46480, title = {Degradation of metaldehyde in aqueous solution by nano-sized photocatalysts and granular activated carbon}, journal = {Journal of Nanoscience and Nanotechnology }, volume = {20}, year = {2020}, month = {July }, pages = {4505-4508}, type = {Article}, abstract = {

Metaldehyde has been detected in drinking water system in relatively high concentration exceeding European water quality standard. In order to address this problem, the aim of this project was to treat metaldehyde aqueous solution by advanced oxidation processes (AOPs) and granular activated carbon (GAC) column. Ten novel materials were tested for degradation rates of metaldehyde under ultraviolet light irradiation (UVC). For treatment of 1 mg/L metaldehyde solution by AOPs, the highest degradation rate is 16.59\% under UVC light with the aid of nitrogen doped titanium dioxide coated graphene (NTiO2/Gr). Furthermore, 0.5 mg/L is the optimal concentration for degradation of metaldehyde with N-TiO2/Gr under UVC light. Apart from that, the lifetime of GAC column could be elongated on condition that metaldehyde has been treated by AOPs previously. Hence, combination of AOPs and GAC column is promising in treating water containing metaldehyde.

}, doi = {10.1166/jnn.2020.17595}, author = {Kim, Jong Kyu and Jiang, Tingting and Li, Zhoujun and Mayadevi, Suseeladevi and Bharat, Kale and Joo, Jin Chul and Campos, Luiza Cintra} } @article {46841, title = {Design, expression, and evaluation of novel multiepitope chimeric antigen of Wuchereria bancrofti for the diagnosis of lymphatic filariasis - A structure-based strategy}, journal = {International Immunopharmacology}, volume = {83}, year = {2020}, month = {JUN}, pages = {106431}, type = {Article}, abstract = {

The Global Program for Elimination Lymphatic Filariasis (GPELF) is in an advanced stage and requires tools for diagnosing infection, assessing transmission and certification. This study was aimed at developing an antibody-based assay using a chiemric antigen containing multi-B-cell epitopes from antigens highly expressed in different stages of Wuchereria bancrofti to detect LF infection and its transmission. The antigen was express cloned and two indirect ELISA based (IgG1 \& IgG4 based) antibody assays were developed using the recombinant antigen. The chimeric antigen displayed 1 and 3-fold reactivity with IgG1 and IgG4 antibodies, respectively in microfilaraial (mf) positive sera when compared to that in sera samples of Non-endemic normal sera (NEN) (O.D, 0.13 +/- 0.20 and 0.18 +/- 0.07), thus differentiating infected from uninfected individuals. In IgG1 and IgG4 antibody assays, the multiepitope antigen also showed reactivity (O.D, 0.27 +/- 0.18 and 0.16 +/- 0.03) in a small proportion (18 and 30, respectively out of 156) endemic normal individuals and in IgG1 antibody in a few (4) chronic patients (CP). The antigen did not react with IgG1 or IgG4 antibodies in the sera samples of malaria, scrub typhus, dengue, hookworm, and roundworm helminth cases (0.139 +/- 0.018, 0.144 +/- 0.007 0.17804 +/- 0.007 and 0.162 +/- 0.006), thus showing its high specificity. The sensitivity (\%) and specificity (\%) of the multi-epitope antigen-based IgG1 and IgG4 antibody assays are 100, 98.1 and 100, 99.52, respectively. Thus, the recombinant multiepitope antigen appears to have good potential in detecting active LF infection and in assessing its transmission in endemic communities.

}, keywords = {Filariasis, Multi-epitope antigen, Serodiagnosis, Transmission}, issn = {1567-5769}, doi = {10.1016/j.intimp.2020.106431}, author = {Yasin, Nazeer and Laxmanappa, Hoti Sugerappa and Muddapur, Uday M. and Cheruvathur, Jennifer and Prakash, S. M. Uday and Thulasiram, Hirekodathakallu Venkataramaiah} } @article {47013, title = {Design of novel drug-like molecules using informatics rich secondary metabolites analysis of Indian medicinal and aromatic plants}, journal = {Combinatorial Chemistry \& High Throughput Screening}, volume = {23}, year = {2020}, month = {JAN}, pages = {1113-1131}, type = {Article}, abstract = {

Background: Several medicinal plants are being used in Indian medicine systems from ancient times. However, in most cases, the specific molecules or the active ingredients responsible for the medicinal or therapeutic properties are not yet known. Objective: This study aimed to report a computational protocol as well as a tool for generating novel potential drug candidates from the bioactive molecules of Indian medicinal and aromatic plants through the chemoinformatics approach. Methods: We built a database of the Indian medicinal and aromatic plants coupled with associated information (plant families, plant parts used for the medicinal purpose, structural information, therapeutic properties, etc.) We also developed a Java-based chemoinformatics open-source tool called DoMINE (Database of Medicinally Important Natural products from plantaE) for the generation of virtual library and screening of novel molecules from known medicinal plant molecules. We employed chemoinformatics approaches to in-silico screened metabolites from 104 Indian medicinal and aromatic plants and designed novel drug-like bioactive molecules. For this purpose, 1665 ring containing molecules were identified by text mining of literature related to the medicinal plant species, which were later used to extract 209 molecular scaffolds. Different scaffolds were further used to build a focused virtual library. Virtual screening was performed with cluster analysis to predict drug-like and lead-like molecules from these plant molecules in the context of drug discovery. The predicted drug-like and lead-like molecules were evaluated using chemoinformatics approaches and statistical parameters, and only the most significant molecules were proposed as the candidate molecules to develop new drugs. Results and Conclusion: The supra network of molecules and scaffolds identifies the relationship between the plant molecules and drugs. Cluster analysis of virtual library molecules showed that novel molecules had more pharmacophoric properties than toxicophoric and chemophoric properties. We also developed the DoMINE toolkit for the advancement of natural product-based drug discovery through chemoinformatics approaches. This study will be useful in developing new drug molecules from the known medicinal plant molecules. Hence, this work will encourage experimental organic chemists to synthesize these molecules based on the predicted values. These synthesized molecules need to be subjected to biological screening to identify potential molecules for drug discovery research.

}, keywords = {Drugs, medicinal plants, Metabolites, scaffolds, text mining, virtual libraries, virtual screening}, issn = {1386-2073}, doi = {10.2174/1386207323666200606211342}, author = {Karade, Divya and Vijayasarathi, Durairaj and Kadoo, Narendra and Vyas, Renu and Ingle, P. K. and Karthikeyan, Muthukumarasamy} } @article {46620, title = {Destroying antimicrobial resistant bacteria (AMR) and difficult, opportunistic pathogen using cavitation and natural oils/plant extract}, journal = {Ultrasonics Sonochemistry}, volume = {69}, year = {2020}, month = {DEC}, pages = {105272}, type = {Article}, abstract = {

The present study reports, for the first time, a new and techno-economic strategy for effective removal of antimicrobial resistant bacteria (AMR) and difficult, opportunistic pathogen using cavitation and natural oils/plant extract. A hybrid methodology using natural oils of known health benefits has been discussed in combination with conventional physico-chemical method of hydrodynamic cavitation that not only provides efficient and effective water disinfection, but also eliminates harmful effects of conventional methods such as formation of disinfection by-products apart from reducing cost of treatment. A proof-of concept is demonstrated by achieving exceptionally high rates for practically complete removal of antimicrobial resistant (AMR) and relatively less researched, gram-negative opportunistic pathogen, Pseudomonas aeruginosa and gram-positive methicillin resistant, Staphylococcus aureus using a natural oil-Peppermint oil and two different cavitating reactors employing vortex flow (vortex diode) and linear flow (orifice) for hydrodynamic cavitation. \> 99\% disinfection could be obtained, typically in less than 10 min, using vortex diode with operating pressure drop of 1 bar and low dose of 0.1\% peppermint oil as an additive, depicting very high rates of disinfection. The rate of disinfection can be further increased by using simple aeration which can result in significant lowering of oil dose. The conventional device, orifice requires relatively higher pressure drop of 2 bar and comparatively more time (similar to 20 min) for disinfection. The cost of the disinfection was also found to be significantly lower compared to most conventional processes indicating techno-economic feasibility in employing the developed hybrid method of disinfection for effectively eliminating bacteria including AMR bacteria from water. The developed approach not only highlights importance of going back to nature for not just conventional water disinfection, but also for eliminating hazardous AMR bacteria and may also find utility in many other applications for the removal of antimicrobial bacteria.

}, keywords = {AMR bacteria, Cavitation, Disinfection, Oil, Water treatment}, issn = {1350-4177}, doi = {10.1016/j.ultsonch.2020.105272}, author = {Mane, Maya B. and Bhandari, Vinay M. and Balapure, Kshama and Ranade, Vivek V.} } @article {46733, title = {Development of a smart scaffold for sequential cancer chemotherapy and tissue engineering}, journal = {ACS Omega}, volume = {5}, year = {2020}, month = {AUG}, pages = {20724-20733}, type = {Article}, abstract = {

The fabrication of a dual-functional drug-containing porous polymeric scaffold by layer-by-layer surface modification involving citrate-stabilized gold nanoparticles and cisplatin molecules is being reported. These scaffolds were characterized by electron microscopy and X-ray photoelectron spectroscopy. The capability of the scaffolds to release hydrated cisplatin in a slow and sustained manner over two days is established. Most importantly, the scaffolds turn nontoxic and cell-friendly after drug release, thus allowing the noncancerous fibroblast cells to adhere and proliferate (from 5000 cells to 16,000 cells in 6 days), becoming a potential solution toward an effective drug-carrying scaffold for volume-filling applications. The scaffold-mediated cancer cell killing and fibroblast cell proliferation were confirmed by fluorescence microscopy imaging, flow cytometry, and cell proliferation assays. We surmise that such a dual-purpose (drug-delivery and volume-filler) scaffold could help avoid the multiple surgical interventions needed for tumor surgery and cosmetic corrections. To the best of our knowledge, this is the first example of scaffolds with such a dual functionality which gets manifested in a sequential manner.

}, issn = {2470-1343}, doi = {10.1021/acsomega.9b03694}, author = {Sengupta, Poulomi and Agrawal, Vinay and Bhagavatula L. V. Prasad} } @article {47009, title = {Development of multiple reaction monitoring assay for quantification of carnosine in human plasma}, journal = {RSC Advances}, volume = {10}, year = {2020}, month = {JAN }, pages = {763-769}, type = {Article}, abstract = {

Carnosine, a histidine containing dipeptide, exerts beneficial effects by scavenging reactive carbonyl compounds (RCCs) that are implicated in pathogenesis of diabetes. However, the reduced carnosine levels may aggravate the severity of diabetes. The precise quantification of carnosine levels may serve as an indicator of pathophysiological state of diabetes. Therefore, we have developed a highly sensitive targeted multiple reaction monitoring (MRM) method for quantification of carnosine in human plasma samples. Various mass spectrometry parameters such as ionization of precursor, fragment abundance and stability, collision energy, tube lens offset voltage were optimized to develop a sensitive and robust assay. Using the optimized MRM assay, the lower limit of detection (LOD) and limit of quantification (LOQ) for carnosine were found to be 0.4 nM and 1.0 nM respectively. Standard curves were constructed ranging from 1.0 nM to 15.0 mu M and the levels of carnosine in mice and human plasma were determined. Further, the MRM assay was extended to study carnosine hydrolyzing activity of human carnosinases, the serum carnosinase (CN1) and the cytosolic carnosinase (CN2). CN1 showed three folds higher activity than CN2. The MRM assay developed in this study is highly sensitive and can be used for basal plasma carnosine quantification, which can be developed as a novel marker for scavenging of RCCs in diabetes.

}, doi = {10.1039/c9ra08532g}, author = {Pandya, Vaibhav Kumar and Sonwane, Babasaheb and Rathore, Rajeshwari and Unnikrishnan, A. G. and Kumaran, Sangaralingam and Kulkarni, Mahesh J.} } @article {46931, title = {DFT/NMR approach for the configuration assignment of groups of stereoisomers by the combination and comparison of experimental and predicted sets of data}, journal = {Journal of Organic Chemistry}, volume = {85}, year = {2020}, month = {MAR}, pages = {3297-3306}, type = {Article}, abstract = {

Quantum mechanical/nuclear magnetic resonance (NMR) approaches are widely used for the configuration assignment of organic compounds generally comparing one cluster of experimentally determined data (e.g., C-13 NMR chemical shifts) with those predicted for all possible theoretical stereoisomers. More than one set of experimental data, each related to a specific stereoisomer, may occur in some cases, and the accurate stereoassignments can be obtained by combining the experimental and computed data. We introduce here a straightforward methodology based on the simultaneous analysis, combination, and comparison of all sets of experimental/calculated C-13 chemical shifts for aiding the correct configuration assignment of groups of stereoisomers. The comparison of the differences between the calculated/experimental chemical shifts instead of the shifts themselves led to the advantage of avoiding errors arising from calibration procedures, reducing systematic errors, and highlighting the most diagnostic differences between calculated and experimental data. This methodology was applied on a tetrad of synthesized cladosporin stereoisomers (cladologs) and further corroborated on a tetrad of pochonicine stereoisomers, obtaining the correct correspondences between experimental and calculated sets of data. The new MAE(Delta Delta delta) parameter, useful for indicating the best fit between sets of experimental and calculated data, is here introduced for facilitating the stereochemical assignment of groups of stereoisomers.

}, issn = {0022-3263}, doi = {10.1021/acs.joc.9b03129}, author = {Lauro, Gianluigi and Das, Pronay and Riccio, Raffaele and Reddy, D. Srinivasa and Bifulco, Giuseppe} } @article {46734, title = {Differential modulation in metabolites revealed with the improvement in the shelf-life of alphonso fruits}, journal = {Molecular Biotechnology}, volume = {62}, year = {2020}, month = {OCT}, pages = {508-520}, type = {Article}, abstract = {

Globally farmers have difficulty in extending the shelf-life of the tropical fruits due to their perishable nature. The present study aimed to assess the effect of hexanal nano-formulation treatment (NFT) on the shelf-life of Alphonso mango. Further, volatilomics was performed to explore the molecular basis of such effect. Untreated and treated fruits were sampled starting from 5th to 21st day after NFT at an interval of 4 days. Moderate changes in visual and digital colour parameters were evident from the intact and dissected fruits of NFT set compared to untreated fruits. Biochemical assays affirmed the phenotypic differences with significant changes in the colour imparting compounds like carotenoids and anthocyanins among them. Further, gas chromatography-mass spectrometry analysis revealed significant qualitative and quantitative variations in the different classes of compounds like lactones, furanones, esters, aldehydes and alcohols. Some of the key metabolites showed differential modulations among the NFT and untreated fruit sets indicating their potential role in various processes, which ultimately might have resulted in delayed ripening of the mango. Overall, this study has demonstrated the beneficial effect of hexanal and identified important metabolites with the enhanced shelf-life in Alphonso that could be useful for farmers and mango-based food/flavour industries.

}, keywords = {Alphonso, GC-MS, Metabolites, Nano-biotechnology, Nano-formulation, Shelf-life, Volatilomics}, issn = {1073-6085}, doi = {10.1007/s12033-020-00267-7, Early Access Date = AUG 2020}, author = {Dar, M. Saleem and Dholakia, Bhushan B. and Shanmugam, Haripriya and Gupta, Vidya S. and Subramanian, K. S. and Subramanian, J. and Giri, Ashok P.} } @article {46814, title = {Differential suitability of reactive oxygen species and the role of glutathione in regulating paradoxical behavior in gliomas: a mathematical perspective}, journal = {PloS One}, volume = {15}, year = {2020}, month = {JUN}, pages = {e0235204}, type = {Article}, abstract = {

Manipulative strategies of ROS in cancer are often exhibited as changes in the redox and thiol ratio of the cells. Cellular responses to oxidative insults are generated in response to these changes which are triggered due to the rerouting of the metabolic framework to maintain survival under stress. However, mechanisms of these metabolic re-routing are not clearly understood and remained debatable. In the present work, we have designed a context-based dynamic metabolic model to establish that the coordinated functioning of glutathione peroxidase (GTHP), glutathione oxidoreductase (GTHO) and NADPH oxidase (NOX) is crucial in determining cancerous transformation, specifically in gliomas. Further, we propose that the puzzling duality of ROS (represented by changes inh(2)o(2)in the present model) in exhibiting varying cellular fates can be determined by considering simultaneous changes innadph/nadp(+)andgsh/gssgthat occur during the reprogramming of metabolic reactions. This will be helpful in determining the pro-apoptotic or anti-apoptotic fate of gliomas and can be useful in designing effective pro-oxidant and/or anti-oxidant therapeutic approaches against gliomas.

}, issn = {1932-6203}, doi = {10.1371/journal.pone.0235204}, author = {Bhowmick, Rupa and Sarkar, Ram Rup} } @article {47006, title = {Dioxolanone-anchored poly(allyl ether)-based cross-linked dual-salt polymer electrolytes for high-voltage lithium metal batteries}, journal = {ACS Applied Materials \& Interfaces}, volume = {12}, year = {2020}, month = {JAN }, pages = {567-579}, type = {Article}, abstract = {

Novel cross-linked polymer electrolytes (XPEs) are synthesized by free-radical copolymerization induced by ultraviolet (UV)-light irradiation of a reactive solution, which is composed of a difunctional poly(ethylene glycol) diallyl ether oligomer (PEGDAE), a monofunctional reactive diluent 4-vinyl-1,3-dioxolan-2-one (VEC), and a stock solution containing lithium salt (lithium bis(trifluoromethanesulfonyl)imide, LiTFSI) in a carbonate-free nonvolatile plasticizer, poly(ethylene glycol) dimethyl ether (PEGDME). The resulting polymer matrix can be represented as a linear polyethylene chain functionalized with cyclic carbonate (dioxolanone) moieties and cross-linked by ethylene oxide units. A series of XPEs are prepared by varying the [O]/[Li] ratio (24 to 3) of the stock solution and thoroughly characterized using physicochemical (thermogravimetric analysis-mass spectrometry, differential scanning calorimetry, NMR, etc.) and electrochemical techniques. In addition, quantum chemical calculations are performed to elucidate the correlation between the electrochemical oxidation potential and the lithium ion-ethylene oxide coordination in the stock solution. Later, lithium bis(fluorosulfonyl)imide (LiFSI) salt is incorporated into the electrolyte system to produce a dual-salt XPE that exhibits improved electrochemical performance, a stable interface against lithium metal, and enhanced physical and chemical characteristics to be employed against high-voltage cathodes. The XPE membranes demonstrated excellent resistance against lithium dendrite growth even after reversibly plating and stripping lithium ions for more than 1000 h with a total capacity of 0.5 mAh cm(-2). Finally, the XPE films are assembled in a lab-scale lithium metal battery configuration by using carbon-coated LiFePO4 (LFP) or LiNi0.8Co0.15Al0.05O2 (NCA) as a cathode and galvanostatically cycled at 20, 40, and 60 degrees C. Remarkably, at 20 degrees C, the NCA-based lithium metal cells displayed excellent cycling stability and good capacity retention (\>50\%) even after 1000 cycles.

}, keywords = {cross-linked polymer electrolyte, dual-salt electrolyte, high-voltage cathode, lithium metal battery, solvent-free photopolymerization}, issn = {1944-8244}, doi = {10.1021/acsami.9b16348}, author = {Vijayakumar, Vidyanand and Diddens, Diddo and Heuer, Andreas and Kurungot, Sreekumar and Winter, Martin and Nair, Jijeesh Ravi} } @article {46787, title = {Directed holey and ordered g-C(3)N(4.5)nanosheets by a hard template nanocasting approach for sustainable visible-light hydrogen evolution with prominent quantum efficiency}, journal = {Journal of Materials Chemistry A}, volume = {8}, year = {2020}, month = {JUL}, pages = {13328-13339}, type = {Article}, abstract = {

It is desirable yet challenging to synthesize a highly ordered holey carbon nitride material with excess nitrogen atoms for a sustainable solar H(2)evolution. Herein, we report the development of directed highly ordered nitrogen-rich honeycomb-like mesoporous carbon nitride nanosheets by using a novel synthetic approach for this purpose. The unique formation route, surface structure and charge carrier dynamics of the two dimensional holey nanosheets are comprehensively monitored and confirmed by SAXS, HRTEM, AFM, BET, XPS and TRPL analyses. Non-stoichiometric high nitrogen content mesoporous nanosheets with the final stoichiometry of g-C(3)N(4.5)acquiring a high specific surface area (382 m(2)g(-1)), remarkable pore size (7.2 nm) and sheet thickness similar to 5-6 nm are realized in this first report. This elegant material possesses unique low band-gap energy (2.42 eV). Remarkably, the as-synthesized g-C(3)N(4.5)NSs exhibit a record high photocatalytic H(2)evolution rate of 8180 mu mol g(-1)h(-1)under the present light irradiation (420 \<=lambda \<= 510 nm) condition. The apparent quantum efficiency is found to be as high as 27.14\% at 420 nm and retains its photocatalytic activity for longer consecutive catalytic cycles. Bigger pore size and pore volume, and thin walls leading to shortening of the path length of exciton pairs, efficient charge separation and the prolonged average life time of the charge carriers, and lone electron pairs associated with the excess nitrogen content are found to be the reasons behind the excellent visible light driven water splitting reaction.

}, issn = {2050-7488}, doi = {10.1039/d0ta02734k}, author = {Antil, Bindu and Ranjan, Ravi and Gopinath, Chinnakonda S. and Deka, Sasanka} } @article {46694, title = {Discovery of 3-(benzofuran-2-ylmethyl)-1H-indole derivatives as potential autophagy inducers in cervical cancer cells}, journal = {Bioorganic \& Medicinal Chemistry Letters}, volume = {30}, year = {2020}, month = {OCT }, pages = {127431}, type = {Article}, abstract = {

In this manuscript we have documented the identification of a novel anticancer scaffold 3-(benzofuran-2-yl-methyl)-1H-indole. This scaffold has been designed by tweaking the known bisindolylmethane scaffold of natural products that display a wide range of biological activities. A series of 24 new conjugates have been synthesized and among them 5 derivatives exhibited IC50 values less than 40 mu M against two cervical cancer cell lines SiHa and C33a. Further mechanistic studies of two compounds 3eb and 3ec revealed that the toxicity of these compounds was due to the effective induction of autophagy mediated cell death. The autophagy induction was confirmed by the progressive conversion of LC3I to LC3II and downregulation of p62 in cervical cancer cells.

}, keywords = {Autophagy, Benzofuran, Bisindolylmethane, Cervical cancer, Friedel-Crafts alkylation}, issn = {0960-894X}, doi = {10.1016/j.bmcl.2020.127431}, author = {Siddiqui, Shaziyaparveen K. and SahayaSheela, Vinodh J. and Kolluru, Srinivas and Pandian, Ganesh N. and Santhoshkumar, Thankayyan R. and Dan, Vipin M. and Ramana, V, Chepuri} } @article {46869, title = {Discovery of potential multi-target-directed ligands by targeting host-specific SARS-CoV-2 structurally conserved main protease}, journal = {Journal of Biomolecular Structure \& Dynamics}, year = {2020}, month = {MAY}, type = {Article; Early Access 2020}, abstract = {

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infection has resulted in the current COVID-19 pandemic. Worldwide this disease has infected over 2.5 million individuals with a mortality rate ranging from 5 to 10\%. There are several efforts going on in the drug discovery to control the SARS-CoV-2 viral infection. The main protease (M-Pro) plays a critical role in viral replication and maturation, thus can serve as the primary drug target. To understand the structural evolution of M-Pro, we have performed phylogenetic and Sequence Similarity Network analysis, that depicted divergence of Coronaviridae M-Pro in five clusters specific to viral hosts. This clustering was corroborated with the comparison of M-Pro structures. Furthermore, it has been observed that backbone and binding site conformations are conserved despite variation in some of the residues. These attributes can be exploited to repurpose available viral protease inhibitors against SARS-CoV-2 M-Pro. In agreement with this, we performed screening of similar to 7100 molecules including active ingredients present in the Ayurvedic anti-tussive medicines, anti-viral phytochemicals and synthetic anti-virals against SARS-CoV-2 M-Pro as the primary target. We identified several natural molecules like delta-viniferin, myricitrin, taiwanhomoflavone A, lactucopicrin 15-oxalate, nympholide A, afzelin, biorobin, hesperidin and phyllaemblicin B that strongly binds to SARS-CoV-2 M-Pro. Intrestingly, these molecules also showed strong binding with other potential targets of SARS-CoV-2 infection like viral receptor human angiotensin-converting enzyme 2 (hACE-2) and RNA dependent RNA polymerase (RdRp). We anticipate that our approach for identification of multi-target-directed ligand will provide new avenues for drug discovery against SARS-CoV-2 infection. Communicated by Ramaswamy H. Sarma

}, keywords = {Coronavirus, COVID-19, hACE-2, MPro, multi-target-directed ligand, protease inhibitor, RdRp, SARS-CoV-2 virus}, issn = {0739-1102}, doi = {10.1080/07391102.2020.1760137, Early Access Date = MAY 2020}, author = {Joshi, Rakesh S. and Jagdale, Shounak S. and Bansode, Sneha B. and Shankar, S. Shiva and Tellis, Meenakshi B. and Pandya, Vaibhav Kumar and Chugh, Anita and Giri, Ashok P. and Kulkarni, Mahesh J.} } @article {46830, title = {Distinct metabolic states of a cell guide alternate fates of mutational buffering through altered proteostasis}, journal = {Nature Communications}, volume = {11}, year = {2020}, month = {JUN}, pages = {2926}, type = {Article}, abstract = {

Metabolic changes alter the cellular milieu; can this also change intracellular protein folding? Since proteostasis can modulate mutational buffering, if change in metabolism has the ability to change protein folding, arguably, it should also alter mutational buffering. Here we find that altered cellular metabolic states in E. coli buffer distinct mutations on model proteins. Buffered-mutants have folding problems in vivo and are differently chaperoned in different metabolic states. Notably, this assistance is dependent upon the metabolites and not on the increase in canonical chaperone machineries. Being able to reconstitute the folding assistance afforded by metabolites in vitro, we propose that changes in metabolite concentrations have the potential to alter protein folding capacity. Collectively, we unravel that the metabolite pools are bona fide members of proteostasis and aid in mutational buffering. Given the plasticity in cellular metabolism, we posit that metabolic alterations may play an important role in cellular proteostasis.

}, issn = {2041-1723}, doi = {10.1038/s41467-020-16804-6}, author = {Verma, Kanika and Saxena, Kanika and Donaka, Rajashekar and Chaphalkar, Aseem and Rai, Manish Kumar and Shukla, Anurag and Zaidi, Zainab and Dandage, Rohan and Shanmugam, Dhanasekaran and Chakraborty, Kausik} } @article {46683, title = {Drug-drug cocrystals of anticancer drugs erlotinib-furosemide and gefitinib-mefenamic acid for alternative multi-drug treatment}, journal = {Crystengcomm}, volume = {22}, year = {2020}, month = {OCT }, pages = {6137-6151}, type = {Article}, abstract = {

Drug-drug cocrystals of anticancer drugs erlotinib and gefitinib with furosemide and mefenamic acid, respectively, have been synthesized. The 1:1 erlotinib-furosemide cocrystal crystallizes in the monoclinic centrosymmetric P2(1)/n space group containing one molecule of each component in the asymmetric unit. In contrast the 1:1 gefitinib-mefenamic acid cocrystal hydrate belongs to the monoclinic centrosymmetric P2(1)/c space group comprising one molecule of both drugs along with one water molecule in the asymmetric unit. The solubility and dissolution rate study revealed higher solubility for BCS class II drugs, furosemide, and mefenamic acid, while the solubility and dissolution rate of erlotinib showed a significant reduction in the cocrystal salt. Conversely, the solubility of gefitinib didn{\textquoteright}t reveal a substantial decrease; however, the dissolution rate has been reduced in the cocrystal hydrate. Further, an attempt has been made to correlate the crystal structures of the erlotinib-furosemide and gefitinib-mefenamic acid cocrystals with their solubilities and dissolution rate.

}, issn = {1466-8033}, doi = {10.1039/d0ce00353k}, author = {George, Christy P. and Thorat, Shridhar H. and Shaligram, Parth S. and Suresha, P. R. and Gonnade, Rajesh G.} } @article {46831, title = {Dual mode selective detection and differentiation of TNT from other nitroaromatic compounds}, journal = {Journal of Materials Chemistry A}, volume = {8}, year = {2020}, month = {JUN }, pages = {10767-10771}, type = {Article}, abstract = {

Selective detection of explosives, especially TNT, is a highly desirable area of research and various explosives detection devices including fluorescent sensors are already in place. However, multi-mode sensors will be more useful and reliable than conventional fluorescent {\textquoteleft}{\textquoteleft}Turn Off{\textquoteright}{\textquoteright} sensors. One of the challenges is the development of selective sensors to prevent illegal transport of commonly used explosive TNT through on-the-spot analysis. In this context, we report a fluorescent polymer-based selective detection of TNT using both fluorometric and colorimetric signals. In addition, colorimetric differentiation of TNT from other nitroaromatic compounds is made possible by complexing with various amines. Even though many other sensors are available for TNT, the current demonstration is unique in terms of selectivity, sensitivity, reliability, portability, and rapidity of results. The as-developed explosive detection kit can be useful in both civilian and military operations to trace the illegal transport of TNT as well as for post-explosion analysis.

}, issn = {2050-7488}, doi = {10.1039/d0ta02091e}, author = {Patil, Goudappagouda and Dongre, Sangram D. and Das, Tamal and Babu, Sukumaran Santhosh} } @article {46887, title = {Dual responsive cellulose microspheres with high solid-state fluorescence emission}, journal = {Colloids and Surfaces A-Physicochemical and Engineering Aspects}, volume = {591}, year = {2020}, month = {APR}, pages = {124510}, type = {Article}, abstract = {

Materials that respond to multiple stimuli such as magnetic field and light are attractive for security and medical diagnostic applications. One of the major challenges in dual functional microspheres is that the presence of magnetic nanoparticles can quench fluorescence emission. Also, there is a probability of solid-state quenching due to the proximity of the fluorophore. We report here a facile approach to prepare cellulose microspheres with high solid-state fluorescence using 40 \% tetrabutylammonium hydroxide (TBAH). The fluorescence quenching effect due to the presence of Fe3O4 nanoparticles and solid-state quenching due to aggregation of fluorophore was systematically investigated. Microspheres with the detectable magnetic response and fluorescence quantum yield as high as 0.57 (FMB 414) was obtained by optimizing the reaction conditions. Such a high quantum yield has not been reported before for dual stimuli-responsive fluorescent microspheres. The magnetic and fluorescent properties were found to be durable even after multiple washing cycles. These dual responsive cellulose microspheres can be added as security features to authenticate documents such as passports, degree certificates, currency notes, financial documents etc.

}, keywords = {Fluorescent, Magnetic, Microcrystalline cellulose, microspheres, Stimuli responsive microspheres, Tetrabutylammonium hydroxide}, issn = {0927-7757}, doi = {10.1016/j.colsurfa.2020.124510}, author = {Yadav, Prashant and Prajitha, K. P. and Dhaware, Vinita and Subramani, Mohan and Joy, Pattayil and Asha, S. K. and Shanmuganathan, Kadhiravan} } @article {46908, title = {Dynamic protein interfaces and conformational landscapes of membrane protein complexes}, journal = {Current Opinion in Structural Biology}, volume = {61}, year = {2020}, month = {APR}, pages = {191-197}, type = {Review}, abstract = {

Dynamic interactions between membrane proteins span a range of spatio-temporal scales and determine several cellular outcomes. Experimental methods in structure determination are able to resolve static protein-protein complexes at the membrane, but lack the resolution required for disordered, flexible domains and dynamic interactions. Computational approaches could bridge the resolution gap and help to unravel molecular details underlying these crucial interactions. Here, we review current approaches to predict dynamic membrane-protein complexes, with a focus on G protein-coupled receptors (GPCRs). Ensemble coarse-grain simulations have captured the conformational heterogeneity of several membrane receptor complexes. In conjunction, the conformational plasticity of protein interfaces especially encompassing unstructured domains is well represented by atomistic simulations. A combined integrative approach will pave the way forward to understand the molecular details of these dynamic complexes.

}, issn = {0959-440X}, doi = {10.1016/j.sbi.2020.01.001}, author = {Kharche, Shalmali A. and Sengupta, Durba} } @article {46923, title = {Dynamics in amine-functionalized mesoporous hybrid materials probed through deuterium magic angle spinning NMR and molecular dynamic simulations}, journal = {Journal of Physical Chemistry C}, volume = {124}, year = {2020}, month = {MAR}, pages = {6154-6170}, type = {Article}, abstract = {

We present a deuterium magic angle spinning (MAS) NMR study on two widely used hybrid materials (3-glycidyloxy propyl)trimethoxysilane (3-GPTMS) and 3-(trimethoxysilyl)propyl methacrylate (3-MATMS) grafted on SBA-15. Methylene-deuterated diamine as a pendent group is anchored to GPTMS (O3Si-CH2-CH2-CH2-O-CH2-CH(OH)- CH2-NH-CD2-CD2-NH2) and MATMS (O3Si-CH2-CH2-CH2-O-C(N-CD2-CD2-NH2)-C(CH3)=-CH2) postgrafting. Proton and deuterium solid state NMR experiments under MAS were performed at two hydration levels and temperatures ranging from 253 to 315 K. Deuterium spectra were deconvoluted into three A Dr, components with different average quadrupolar parameters: a relatively rigid component arising from local or librational motion of C-H-2(2) corresponding to {\textquoteleft}{\textquoteleft}small angle{\textquoteright}{\textquoteright} jumps, an intermediate dynamic component, and a large amplitude dynamic component. Population ratios of rigid versus dynamic components show that diamine-MATMS is more rigid when compared with diamine-GPTMS at high hydration. The role of the length of the linkers, steric hindrance, grafting concentration, etc. in defining mobility is investigated. Finally, by correlating proton and deuterium MAS NMR spectral analysis, the role of a few water molecules in inducing dynamics of the linkers was investigated. Molecular dynamic (MD) simulations support the experimental analysis. MD simulations indicate different types of mobility arising from the same molecular binding configuration of diamine-MATMS. Dynamics induced by a few hydroxyls on the pore surface accessible to the linker, various molecular conformations, and stabilization of the linker through hydrogen bonding with the surface, derived from MD simulations, are discussed.

}, issn = {1932-7447}, doi = {10.1021/acs.jpcc.9b11948}, author = {Veena, V. S. and Kavya, I and Lazar, A. and Vinod, C. P. and Ajithkumar, T. G. and Jayanthi, S.} } @article {47381, title = {D-A-D based complementary unsymmetrical squaraine dyes for co-sensitized solar cells: enhanced photocurrent generation and suppressed charge recombination processes by controlled aggregation}, journal = {ACS Applied Energy Materials}, volume = {4}, year = {2021}, month = {APR}, pages = {3182-3193}, type = {Article}, abstract = {

A series of donor-acceptor-donor (D-A-D) based unsymmetrical squaraine dyes have been synthesized with indoline and aniline as donor units. The sp(3)-C, N atoms of the indoline and N atom of the aniline donors are appended with alkyl groups systematically to control the self-assembly of dyes on TiO2 and to passivate the photoanode that helps in improving the open circuit voltage (V-oc) of the dye-sensitized solar cell (DSSC) device. The resulting dyes, AK1-4, possess strong absorptions between 529 and 541 nm with extinction coefficients of 1.44-1.84 X 10(5) M-1 cm(-1). Photophysical and electrochemical studies revealed that the lowest unoccupied molecular orbital and highest occupied molecular orbital of the dyes are aligned with the conduction band of TiO2 and the redox function of the electrolyte for the efficient charge injection and dye regeneration processes, respectively. A DSSC device performance for AK4 of 7.93\% (V-oc of 815.88 mV and short circuit current density (J(sc)) of 12.4 mA/cm(2)) is obtained, with an incident photon to current conversion efficiency (IPCE) response of 92\% at 473 nm and 86\% at 566 nm without sensitizing with coadsorbent. IPCE studies revealed the equal contribution for the photocurrent generation from the H-aggregated structures. Further, such a high V-oc and DSSC efficiency have been observed first time for this class of zwitterionic dyes with the I-/I-3(-) electrolyte without sensitizing with coadsorbent. The importance of introducing the alkyl groups at the indoline as well as aniline donor units for the synergistic boosting of both V-oc, and J(sc) is compared with the model dye AK1. Complementary light absorbing dyes SQ1 and SQS4 possess absorption at 643 nm with extinction coefficients of 1.4 and 3.0 x 10(5) M-1 cm(-1), respectively. A cosensitized device performance of 9.36\% is obtained for the AK4:SQS4 (1:1) combination in the I-/I-3(-) electrolyte. The IPCE profile indicates a good response over 450-700 nm with 94\% at 621 nm. The importance of aggregated structures from both the dyes AK4 and SQS4 for photocurrent generation is realized.

}, keywords = {aggregation of dyes, co-sensitization, extension of conjugation, H-aggregate, squaraine dyes}, issn = {2574-0962}, doi = {10.1021/acsaem.0c02966}, author = {Singh, Ambarish Kumar and Veetil, Athulya Nellur and Nithyanandhan, Jayaraj} } @article {47701, title = {DART: deep learning enabled topological interaction model for energy prediction of metal clusters and its application in identifying unique low energy isomers}, journal = {Physical Chemistry Chemical Physics}, volume = {23}, year = {2021}, month = {OCT }, pages = {21995-22003}, type = {Article}, abstract = {Recently, machine learning (ML) has proven to yield fast and accurate predictions of chemical properties to accelerate the discovery of novel molecules and materials. The majority of the work is on organic molecules, and much more work needs to be done for inorganic molecules, especially clusters. In the present work, we introduce a simple topological atomic descriptor called TAD, which encodes chemical environment information of each atom in the cluster. TAD is a simple and interpretable descriptor where each value represents the atom count in three shells. We also introduce the DART deep learning enabled topological interaction model, which uses TAD as a feature vector to predict energies of metal clusters, in our case gallium clusters with sizes ranging from 31 to 70 atoms. The DART model is designed based on the principle that the energy is a function of atomic interactions and allows us to model these complex atomic interactions to predict the energy. We further introduce a new dataset called GNC_31-70, which comprises structures and DFT optimized energies of gallium clusters with sizes ranging from 31 to 70 atoms. We show how DART can be used to accelerate the process of identification of low energy structures without geometry optimization. Albeit using a topological descriptor, DART achieves a mean absolute error (MAE) of 3.59 kcal mol(-1) (0.15 eV) on the test set. We also show that our model can distinguish core and surface atoms in the Ga-70 cluster, which the model has never encountered earlier. Finally, we demonstrate the transferability of the DART model by predicting energies for about 6k unseen configurations picked up from molecular dynamics (MD) data for three cluster sizes (46, 57, and 60) within seconds. The DART model was able to reduce the load on DFT optimizations while identifying unique low energy structures from MD data.}, issn = {1463-9076}, doi = {10.1039/d1cp02956h}, author = {Modee, Rohit and Agarwal, Sheena and Verma, Ashwini and Joshi, Kavita and Priyakumar, U. Deva} } @article {47678, title = {DBU/O-2-mediated oxidation of dienones}, journal = {Journal of Organic Chemistry}, volume = {86}, year = {2021}, month = {JUL }, pages = {9200-9205}, type = {Article}, abstract = {Herein, we describe a DBU/O-2-promoted novel method for oxidation of dienones to 2,6-dione derivatives. The reaction involves treatment of a dienone with DBU in acetonitrile employing molecular oxygen as the oxidant. Metal free conditions and an eco-friendly reagent are the striking features of this protocol. This transformation proceeds through a peroxide intermediate that upon Kornblum-DeLaMare rearrangement produces 2,6-diones. The method was successfully utilized for the synthesis of (+/-)-pleodendione with improved yields versus those of the traditional PDC-TBHP method.}, issn = {0022-3263}, doi = {10.1021/acs.joc.1c00529}, author = {Athawale, Paresh R. and Kalmode, Hanuman P. and Reddy, D. Srinivasa} } @article {47044, title = {Deciphering the role of temperature in Li+ co-dopant occupancy in BaYF5:Yb3+,Er3+ up-converting nanocrystals and its structure-property relationship}, journal = {Journal of Chemical Physics}, volume = {154}, year = {2021}, month = {MAR }, pages = {094707}, type = {Article}, abstract = {

Precision engineering of defects in luminescent nanoscale crystalline materials with lesser controls to design is an area of interest in engineering materials with desired properties. Li+ co-doped BaYF5 nanocrystals were engineered, and temperature as controls for determining the co-dopant occupancies in the host lattice is studied. An observed enhancement in the up-conversion photoluminescence results from the co-dopant occupancy at Ba2+ sites via substitution through the hot injection method, whereas for samples prepared using co-precipitation, photoluminescence quenching was observed, which can be correlated with the Li+ occupancy at the interstitial site near Er3+ and also due to the incorporation of OH-. The crystal lattice deformation as a result of doping and the mechanism for the observed enhancement/quenching of luminescence are studied using x-ray diffraction, x-ray photoelectron spectroscopy, and energy transfer mechanism. Cytotoxicity assay and photoluminescence studies of the synthesized nanocrystals confirm that the material is biocompatible.

}, issn = {0021-9606}, doi = {10.1063/5.0033864}, author = {Devi, Suman and Luwang, Meitram Niraj} } @article {47741, title = {Density functional theory-based study of the magnetic and optical properties of PbMO3 (M = Cr, Fe) using the modified BeckeJohnson mBJ functional (vol 128, pg 275, 2019)}, journal = {Journal of Physics and Chemistry of Solids}, volume = {158}, year = {2021}, month = {NOV}, pages = {110225}, type = {Correction}, issn = {0022-3697}, doi = {10.1016/j.jpcs.2021.110225}, author = {Mahmood, Q. and Hassan, M. and Bhamu, K. C. and Yaseen, M. and Ramay, S. M. and Mahmood, A.} } @article {47644, title = {Deoxygenative hydroboration of primary and secondary amides: a catalyst-free and solvent-free approach}, journal = {Chemical Communications}, volume = {57}, year = {2021}, month = {OCT }, pages = {10596-10599}, type = {Article}, abstract = {In contrast to the recent reports on catalytic hydroboration of amides to amines with pinacolborane (HBpin), a simple catalyst-free and solvent-free method for the hydroboration of a variety of amides has been realized. To get the mechanistic insights, DFT calculations have been performed.}, issn = {1359-7345}, doi = {10.1039/d1cc04148g}, author = {Kumar, Rohit and Bisai, Milan Kumar and Jain, Shailja and Vanka, Kumar and Sen, Sakya S.} } @article {47591, title = {Design and scale-up of continuous di-nitration reaction using pinched tube flow reactor}, journal = {Journal of Flow Chemistry}, volume = {11}, year = {2021}, month = {SEP}, pages = {611-624}, type = {Article}, abstract = {Scale-up of the di-nitration reaction for synthesis of selective herbicide pendimethalin using only nitric acid in continuous flow is presented in this work. This work showcases an approach for smooth scale-up for an herbicide for a production capacity of 50 kg/day using a pinched tube reactor. The approach begins with the batch experiments followed by flow synthesis using a 1/8-inchSS316 helical coil tube where kinetics of the di-nitration was determined, and process optimization was done. Systematic approach was followed for quantification of heat transfer, mass transfer and residence time distribution and scale-up. Detailed scale-up methodology is presented with effect of relevant parameters for successful scale-up. Modular pilot plant with inline quenching, extraction and separation are some of the salient features presented in this work.}, keywords = {continuous flow, nitration, Pinched tube, RTD, scale-up}, issn = {2062-249X}, doi = {10.1007/s41981-021-00182-1}, author = {Hussain, Arshad and Sharma, Mrityunjay and Patil, Suneha and Acharya, Roopashree B. and Kute, Mahesh and Waghchaure, Aishwarya and Kulkarni, Amol A.} } @article {47087, title = {Design and synthesis of a new topical agent for halting blood loss rapidly: a multimodal chitosan-gelatin xerogel composite loaded with silica nanoparticles and calcium}, journal = {Colloids and Surfaces B-Biointerfaces}, volume = {198}, year = {2021}, month = {FEB}, pages = {111454}, type = {Article}, abstract = {

Uncontrolled hemorrhage often causes death during traumatic injuries and halting exsanguination topically is a challenge. Here, an efficient multimodal topical hemostat was developed by (i) ionically crosslinking chitosan and gelatin with sodium tripolyphosphate for (ii) fabricating a robust, highly porous xerogel by lyophilization having 86.7 \% porosity, by micro-CT and large pores similar to 30 mu m by SEM (iii) incorporating 0.5 mg synthesized silica nanoparticles (SiNPs, 120 nm size, -22 mV charge) and 2.5 mM calcium in xemgel composite that was confirmed by FTIR analysis with peaks at 3372, 986 and 788 cm(-1), respectively. XPS analysis displayed the presence of SiNPs (Si2p peak for silicon) and calcium (Ca2p1, Ca2p3 transition peaks) in the composite. Interestingly, in silico percolation simulation for composite revealed interlinked 800 mu m long-conduits predicting excellent absorption capacity and validated experimentally (640 \% of composite dry weight). The composite achieved \>16-fold improved blood clotting in vitro than commercial Celox and Gauze through multimodal interaction of its components with RBCs and platelets. The composite displayed good platelet activation and thrombin generation activities. It displayed high compressive strength (2.45 MPa) and withstood pressure during application. Moreover, xerogel composite showed high biocompatibility. In vivo application of xerogel composite to lethal femoral artery injury in rats achieved hemostasis (2.5 min) significantly faster than commercial Celox (3.3 min) and Gauze (4.6 min) and was easily removed from the wound. The gamma irradiated composite was stable till 1.5 yr. Therefore, the xerogel composite has potential for application as a rapid topical hemostatic agent.

}, keywords = {Hemostatic, Polymer, silica nanoparticles, Xerogel}, issn = {0927-7765}, doi = {10.1016/j.colsurfb.2020.111454}, author = {Patil, Gokul and Torris, Arun and Suresha, P. R. and Jadhav, Sachin and Badiger, V. Manohar and Ghormade, Vandana} } @article {47457, title = {Design, synthesis, and structural analysis of cladosporin-based inhibitors of malaria parasites}, journal = {ACS Infectious Diseases}, volume = {7}, year = {2021}, month = {JUL}, pages = {1777{\textendash}1794}, type = {Article}, abstract = {

Here we have described a systematic structure activity relationship (SAR) of a set of compounds inspired from cladosporin, a tool compound that targets parasite (Plasmodium falciparum) lysyl tRNA synthetase (KRS). Four sets of analogues, synthesized based on point changes in the chemical scaffold of cladosporin and other logical modifications and hybridizations, were assessed using high throughput enzymatic and parasitic assays along with\ in vitro\ pharmacokinetics. Co-crystallization of the most potent compound in our series (CL-2) with\ PfKRS revealed its structural basis of enzymatic binding and potency. Further, we report that\ CL-2\ has performed better than cladosporin in terms of metabolic stability. It thus represents a new lead for further optimization toward the development of antimalarial drugs. Collectively, along with a lead compound, the series offers insights on how even the slightest chemical modification might play an important role in enhancing or decreasing the potency of a chemical scaffold.

}, doi = {10.1021/acsinfecdis.1c00092}, author = {Babbar, Palak and Das, Pronay and Manickam, Yogavel and Mankad, Yash and Yadav, Swati and Parvez, Suhel and Sharma, Amit and Reddy, Srinivasa} } @article {47707, title = {Development of aerial and belowground tubers in potato is governed by photoperiod and epigenetic mechanism}, journal = {Plant Physiology}, volume = {187}, year = {2021}, month = {NOV}, pages = {1071-1086}, type = {Article}, abstract = {Plants exhibit diverse developmental plasticity and modulate growth responses under various environmental conditions. Potato (Solanum tuberosum), a modified stem and an important food crop, serves as a substantial portion of the world{\textquoteright}s subsistence food supply. In the past two decades, crucial molecular signals have been identified that govern the tuberization (potato development) mechanism. Interestingly, microRNA156 overexpression in potato provided the first evidence for induction of profuse aerial stolons and tubers from axillary meristems under short-day (SD) photoperiod. A similar phenotype was noticed for overexpression of epigenetic modifiers-MUTICOPY SUPRESSOR OF IRA1 (StMSI1) or ENAHNCER OF ZESTE 2 (StE[z]2), and knockdown of B-CELL-SPECIFIC MOLONEY MURINE LEUKEMIA VIRUS INTEGRATION SITE 1 (StBMI1). This striking phenotype represents a classic example of modulation of plant architecture and developmental plasticity. Differentiation of a stolon to a tuber or a shoot under in vitro or in vivo conditions symbolizes another example of organ-level plasticity and dual fate acquisition in potato. Stolon-to-tuber transition is governed by SD photoperiod, mobile RNAs/proteins, phytohormones, a plethora of small RNAs and their targets. Recent studies show that polycomb group proteins control microRNA156, phytohormone metabolism/transport/signaling and key tuberization genes through histone modifications to govern tuber development. Our comparative analysis of differentially expressed genes between the overexpression lines of StMSI1, StBEL5 (BEL1-LIKE transcription factor [TF]), and POTATO HOMEOBOX 15 TF revealed more than 1,000 common genes, indicative of a mutual gene regulatory network potentially involved in the formation of aerial and belowground tubers. In this review, in addition to key tuberization factors, we highlight the role of photoperiod and epigenetic mechanism that regulates the development of aerial and belowground tubers in potato.}, issn = {0032-0889}, doi = {10.1093/plphys/kiab409}, author = {Kondhare, Kirtikumar R. and Kumar, Amit and Patil, Nikita S. and Malankar, Nilam N. and Saha, Kishan and Banerjee, Anjan K.} } @article {47576, title = {Development of enhanced hypericin yielding transgenic plants and somaclones: high throughput direct organogenesis from leaf and callus explants of Hypericum perforatum (Retraction of Vol 111, Pg 544, 2018)}, journal = {Industrial Crops and Products}, volume = {171}, year = {2021}, month = {NOV }, pages = {113863}, type = {Retraction}, issn = {0926-6690}, doi = {10.1016/j.indcrop.2021.113863}, author = {Khan, A. Shamshad and Verma, Priyanka and Arbat, Akshata and Gaikwad, Sushma and Parasharami, A. Varsha} } @article {47756, title = {Direct oxidation of cyclohexane to adipic acid by a WFeCoO(OH) catalyst: role of bronsted acidity and oxygen vacancies}, journal = {ACS Catalysis}, volume = {11}, year = {2021}, month = {SEP }, pages = {10754-10766}, type = {Article}, abstract = {This work reports the catalytic activity of the trimetallic mixed-metal oxyhydroxide WFeCoO(OH) for the direct oxidation of cyclohexane to adipic acid (AA) without the use of concentrated HNO3. WFeCoO(OH) displayed a 40\% conversion of cyclohexane and a 67\% selectivity to AA under relatively milder conditions of temperature (90 degrees C) and pressure (1 atm). Experimental evidence confirmed the presence of acidic, basic, and redox sites on WFeCoO(OH). The detailed investigation revealed that doping W in the Co-FeO(OH) matrix increased the amount of surface lattice oxygen (OS-L) and caused a significant surge in acidity (5.1 mmol/g). The calculated deprotonation energy of WFeCoO(OH) was 1434 kJ/mol, and the trend in acidity was WCoO(OH) < WFeCoO(OH) < FeCoO(OH) similar to CoO(OH). Energy calculations showed that WFeCoO(OH) had a high propensity to generate oxygen vacancies by the loss of either a water molecule or an oxygen atom (-132.2 or -140.9 kJ/mol, respectively). Basicity was generated due to the presence of conjugate pairs of the surface hydroxyl groups. The combined action of the trifunctional acidic, basic, and redox-active metal centers along with the oxygen vacancies was responsible for the enhanced catalytic performance.}, keywords = {Adipic Acid, deprotonation energy, metal oxyhydroxides, multifunctional catalysts, oxygen vacancies}, issn = {2155-5435}, doi = {10.1021/acscatal.1c01464}, author = {Vernekar, Dnyanesh and Dayyan, Mohammad and Ratha, Satyajit and Rode, V, Chandrashekhar and Haider, M. Ali and Khan, Tuhin Suvra and Jagadeesan, Dinesh} } @article {47410, title = {Direct synthesis of mesoporous siliceous phosphotungstic acid and its superior catalytic activity on the cyclohexylation of phenol}, journal = {Journal of Physical Chemistry C }, volume = {125}, year = {2021}, month = {APR }, pages = {6723-6734}, type = {Article}, abstract = {

The synthesis of highly active and reusable mesoporous siliceous phosphotungstic acid materials (mPTA-Si) which are prepared through a simple self-assembly between phosphotungstic acid (PTA), the polymeric surfactant, and the silica precursor assisted by KCl for cyclohexylation of phenol is reported. The surface area and the acidity of these materials are tuned with a simple adjustment of PTA in the silica framework. The prepared samples exhibit mesoporous structure with a high surface area, but the structure is collapsed when the loading of PTA is high. It is established that the Keggin structure of PTA is retained on the final mPTA-Si. mPTA-Si with different loadings of PTA are employed as the catalysts for the cyclohexylation of phenol under liquid phase conditions. Among the catalysts studied, 10.0-mPTA-8.3Si calcined at 350 degrees C is found to be highly active, selective, and recyclable and offers 100\% conversion of phenol with the highest selectivity for p-cyclohexylphenol (96.8\%).

}, issn = {1932-7447}, doi = {10.1021/acs.jpcc.1c01596}, author = {Ilbeygi, Hamid and Sawant, Dhanashri P. and Ruban, Sujanya M. and Reshma, Kokane S. and Umbarkar, Shubhangi B. and Halligudi, Shivappa B. and Vinu, Ajayan} } @article {47393, title = {Disordered but efficient: understanding the role of structure and composition of the Co-Pt alloy on the electrocatalytic methanol oxidation reaction}, journal = {Journal of Physical Chemistry C }, volume = {125}, year = {2021}, month = {APR }, pages = {7611-7624}, type = {Article}, abstract = {

A systematic investigation of the electrocatalytic Methanol Oxidation Reaction (MOR) was carried out using a model Co:Pt alloy system with different compositions and structural arrangements of the Co and Pt atoms. The structural variations with the same alloy composition included those with disordered arrangement of Co and Pt atoms in a face-centered cubic (fcc) lattice and ordered arrangements in face-centered tetragonal (fct) lattices. Our investigations clearly show that structures with disordered arrangements with Co:Pt atomic ratios near to 1:1 display better electrocatalytic efficiencies even when compared to pure Pt. These experimental findings were then rationalized by means of Density Functional Theory (DFT) calculations. Electronic level signatures in terms of charge transfer and relative shift in the peaks of the d band for surface metal atoms are proposed to be the reasons for the superior catalytic activity of a particular composition over the others. An increase in the number of inequivalent sites for methanol adsorption in disordered systems appears to result in better catalytic performance in comparison with ordered systems.

}, issn = {1932-7447}, doi = {10.1021/acs.jpcc.0c10165}, author = {Dalavi, Shankar B. and Agarwal, Sheena and Deshpande, Pooja and Joshi, Kavita and Bhagavatula L. V. Prasad} } @article {47097, title = {Divergent approach to the synthesis of (-)-balanol heterocycle and cis-3-hydroxypipecolic acid based on chiral 2-aminoalkanol equivalent}, journal = {Tetrahedron}, volume = {80}, year = {2021}, month = {JAN}, pages = {131773}, type = {Article}, abstract = {

Enantioselective synthesis of the hexahydroazepine core of (-)-balanol and formal synthesis of cis-3hydroxypipecolic acid from a common intermediate have been accomplished by a divergent path. The common intermediate was accessed from a favorably protected enantiomerically pure 2-amino-1,3,4-butanetriol (ABT) equivalent via oxidation and Wittig olefination. The synthesis of (-)-balanol heterocycle featured tandem reduction/acetal-deprotection/gamma-lactonization reaction and a one-pot azide reduction followed by seven membered aza-heterocycle formation while the route to cis-3-hydroxypipecolic acid highlighted the base induced piperidine ring formation and regioselective benzylidine-acetal cleavage. (C) 2020 Elsevier Ltd. All rights reserved.

}, keywords = {Amino-alcohol, desymmetrization, Hexahydroazepine, Piperidine alkaloids, Protein kinase}, issn = {0040-4020}, doi = {10.1016/j.tet.2020.131773}, author = {Chavan, Subhash P. and Kalbhor, Dinesh B. and Gonnade, Rajesh G.} } @article {47422, title = {Diverse reactivity of carbenes and silylenes towards fluoropyridines}, journal = {Chemical Communications}, volume = {57}, year = {2021}, month = {MAY }, pages = {4428-4431}, type = {Article}, abstract = {

The reaction of IDipp with C5F5N led to functionalization of all three carbon atoms of the imidazole ring with HF2- as the counter-anion (1). Reactivity with 2,3,5,6-tetrafluoropyridine gives only C-F bond activation leaving C-H bonds intact (5b). The reaction of SIDipp with C5F5N in the presence of BF3 afforded the ring cleavage product (3). Analogous reactions with silylene led to oxidative addition at the Si(II) center.

}, issn = {1359-7345}, doi = {10.1039/d1cc01401c, Early Access Date = MAR 2021}, author = {Kundu, Gargi and Ajithkumar, V. S. and Bisai, Milan Kumar and Tothadi, Srinu and Das, Tamal and Vanka, Kumar and Sen, Sakya S.} } @article {47086, title = {Diverse reactivity of hypersilylsilylene with boranes and threecomponent reactions with aldehyde and HBpin}, journal = {Inorganic Chemistry}, volume = {60}, year = {2021}, month = {FEB }, pages = {1654-1663}, type = {Article}, abstract = {

The recently reported hypersilylsilylene PhC-(NtBu)(2)SiSi(SiMe3)(3) (1) reacts with BH3, 9-BBN, and PhBCl2 to yield the respective Lewis acid base adducts 2-4, respectively. Compound 4 undergoes isomerization to form a ring expansion product 5. The same silylene was found to initially form an adduct with HBpin (6) and subsequently isomerized to 7 via the rupture of the B-H bond of HBpin (7), where the hydride was bound to the carbon atom of the amidinate ligand and the Bpin unit was attached to the silicon center. Surprisingly, the reaction of 1 with HBcat results in PhC(NtBu)(2)Bcat (8). Subsequently, we have shown that HBcat forms the same product when it reacts with related silylene PhC(NtBu)(2)SiN(SiMe3)(3) (1{\textquoteright}). With all of these reactions in hand, we ponder if silylene can activate two small molecules at one time. In this work, we delineate the three-component reactions of silylenes 1 and 1{\textquoteright} with 4-fluorobenzaldehyde and HBpin, which afforded unusual coupling products, 9 and 10, respectively. Note that 9 and 10 were prepared from the cleavage of the B-H and C=O bonds by silylene in a single reaction and are the first structurally attested Si-C-O-B coupled products.

}, issn = {0020-1669}, doi = {10.1021/acs.inorgchem.0c03137}, author = {Bisai, Milan Kumar and Swamy, V. S. V. S. N. and Raj, K. Vipin and Vanka, Kumar and Sen, Sakya S.} } @article {47379, title = {Diverse reactivity of NOBF4 towards silylene, disilene, germylene and stannylene}, journal = {Chemical Communications}, volume = {57}, year = {2021}, month = {MAY}, pages = {5008-5011}, type = {Article}, abstract = {

{The reactivity of NOBF4 towards silylene, disilene, germylene, stannylenes has been described. Smooth syntheses of compounds of composition [PhC(NtBu)(2)E(= O -\> BF3)N(SiMe3)(2)

}, issn = {1359-7345}, doi = {10.1039/d1cc01034d, Early Access Date = APR 2021}, author = {Parvin, Nasrina and Sen, Nilanjana and Muhasina, Puthan Veetil and Tothadi, Srinu and Parameswaran, Pattiyil and Khan, Shabana} } @article {47499, title = {Diversity in chemical structures and biological properties of plant alkaloids}, journal = {Molecules}, volume = {26}, year = {2021}, month = {JUN}, pages = {3374}, type = {Review}, abstract = {Phytochemicals belonging to the group of alkaloids are signature specialized metabolites endowed with countless biological activities. Plants are armored with these naturally produced nitrogenous compounds to combat numerous challenging environmental stress conditions. Traditional and modern healthcare systems have harnessed the potential of these organic compounds for the treatment of many ailments. Various chemical entities (functional groups) attached to the central moiety are responsible for their diverse range of biological properties. The development of the characterization of these plant metabolites and the enzymes involved in their biosynthesis is of an utmost priority to deliver enhanced advantages in terms of biological properties and productivity. Further, the incorporation of whole/partial metabolic pathways in the heterologous system and/or the overexpression of biosynthetic steps in homologous systems have both become alternative and lucrative methods over chemical synthesis in recent times. Moreover, in-depth research on alkaloid biosynthetic pathways has revealed numerous chemical modifications that occur during alkaloidal conversions. These chemical reactions involve glycosylation, acylation, reduction, oxidation, and methylation steps, and they are usually responsible for conferring the biological activities possessed by alkaloids. In this review, we aim to discuss the alkaloidal group of plant specialized metabolites and their brief classification covering major categories. We also emphasize the diversity in the basic structures of plant alkaloids arising through enzymatically catalyzed structural modifications in certain plant species, as well as their emerging diverse biological activities. The role of alkaloids in plant defense and their mechanisms of action are also briefly discussed. Moreover, the commercial utilization of plant alkaloids in the marketplace displaying various applications has been enumerated.}, keywords = {alkaloid, Biological activity, classification, defense, Enzyme, modification}, doi = {10.3390/molecules26113374}, author = {Bhambhani, Sweta and Kondhare, Kirtikumar R. and Giri, Ashok P.} } @article {47085, title = {Dual-catalyst engineered porous organic framework for visible-light triggered, metal-free and aerobic sp(3) C-H activation in highly synergistic and recyclable fashion}, journal = {Journal of Catalysis}, volume = {394}, year = {2021}, month = {FEB}, pages = {40-49}, type = {Article}, abstract = {

Photoredox and organo-catalysis denote powerful construction tools for new classes of carbon-carbon bonds, where incisive amalgamation of both the approaches over a single, recyclable platform can bring about synergic and eco-friendly reactions under mild conditions. Aiming at enamine-based photoredox catalysis for atom-economic and metal-free sp(3 )C-H activation, an amide-based two-dimensional (2D) porous organic framework (POF) is devised. The pendent -NH2 groups are judiciously anchored with two catalytic stations viz. Rose Bengal and L-proline, through stepwise variation of solid phase peptide synthesis. The dual-catalyst engineered POF represents a fully organic material that synergistically performs visible-light triggered oxidative Mannich reaction to produce biorelevant heterocycle beta-amino ketone in excellent yield at room temperature, using oxygen as clean and selective oxidant. Importantly, activity of this bi-functionalized catalyst compares favorably well to individual homogeneous counterparts. The covalently modified framework demonstrates economic viability via gram-scale synthesis besides admirable reusability, and proves to be effective for nineteen varieties of substrates. The photocatalytic path is detailed from efficient energy transfer from host polymer to substrate in light of experimental and theoretical studies, which provides proof-of-concept to the photo-organo combined mechanism. The material benefits heterogenising two homogeneous catalysts, besides excluding additional steps of conventional Mannich reactions, and offers a step-forward to smart and green cross-dehydrogenative coupling reactions. (C) 2020 Elsevier Inc. All rights reserved.

}, keywords = {Atom-economy, C-H activation, Dual-catalyst engineering, Metal-free reaction, Photo-organo catalysis, Porous organic framework}, issn = {0021-9517}, doi = {10.1016/j.jcat.2020.12.013}, author = {Kumar, Gaurav and Dash, Soumya Ranjan and Neogi, Subhadip} } @article {47066, title = {Durable metalloporphyrin 2D-polymer for photocatalytic hydrogen and oxygen evolution from river and sea waters}, journal = {ChemCatChem}, volume = {13}, year = {2021}, month = {APR}, pages = {1717-1721}, type = {Article}, abstract = {

It is highly imaginary that the outcome of a combination of two complementary resources leads to answer an alarming global issue. One such possible example is the solar seawater splitting for {\textquoteleft}clean fuel{\textquoteright} H-2 generation. Since the catalytic activity and stability of the photocatalysts are substantially challenged in seawater, the design of an efficient and stable photocatalyst is highly desirable. Herein, we demonstrate the solar seawater splitting by a two-dimensional polymer catalyst derived from metalloporphyrin bearing multi-hydroxyl groups. A bimetallic (Co and Ni) porphyrin 2D-polymer exhibits excellent long-term durability of 15 cycles of H-2 and O-2 generation in 200 days from pure water without a considerable decrease in efficiency. Detailed studies using river and seawaters also show the reliable performance of the catalyst over repeated cycles. Here the deactivation modes of catalytic activity have been nullified by the layered metalloporphyrin polymer structure through stable pi-pi stacking, signifying the molecular design of 2D-polymer photocatalyst.

}, keywords = {2D-polymer, Photocatalyst, porphyrin, Self-assembly, water splitting}, issn = {1867-3880}, doi = {10.1002/cctc.202002039, Early Access Date = FEB 2021}, author = {Ranjeesh, Kayaramkodath Chandran and George, Leena and Maibam, Ashakiran and Krishnamurty, Sailaja and Babu, Sukumaran Santhosh} } @article {47106, title = {Dynamic coupling analysis on plant sesquiterpene synthases provides leads for the identification of product specificity determinants}, journal = {Biochemical and Biophysical Research Communications}, volume = {536}, year = {2021}, month = {JAN }, pages = {107-114}, type = {Article}, abstract = {

Sesquiterpene synthases catalyse cyclisation of farnesyl pyrophosphate to produce diverse sesquiterpenes. Despite utilising the same substrate and exhibiting significant sequence and structural homology, these enzymes form different products. Previous efforts were based on identifying the effect of divergent residues present at the catalytic binding pocket on the product specificity of these enzymes. However, the rationales deduced for the product specificity from these studies were not generic enough to be applicable to other phylogenetically distant members of this family. To address this problem, we have developed a novel approach combining sequence, structural and dynamical information of plant sesquiterpene synthases (SSQs) to predict product modulating residues (PMRs). We tested this approach on the SSQs with known PMRs and also on sesquisabinene synthase 1 (SaSQS1), a SSQ from Indian sandalwood. Our results show that the dynamical sectors of SSQs obtained from molecular dynamics simulation and their hydrophobicity and vicinity indices together provide leads for the identification of PMRs. The efficacy of the technique was tested on SaSQS1 using mutagenesis. To the best of our knowledge, this is a first technique of this kind which provides cues on PMRs of SSQs, with divergent phylogenetic relationship. (C) 2020 Elsevier Inc. All rights reserved.

}, keywords = {molecular dynamics, Product specificity, Sesquiterpene synthases, Statistical coupling analysis, X-ray crystallography}, issn = {0006-291X}, doi = {10.1016/j.bbrc.2020.12.041}, author = {Singh, Sneha and Thulasiram, V, Hirekodathakallu and Sengupta, Durba and Kulkarni, Kiran} } @article {48388, title = {[DBUH][OAc]-catalyzed domino synthesis of novel benzimidazole incorporated 3,5-Bis (Arylidene)-4-piperidones as potential antitubercular agents}, journal = {Polycyclic Aromatic Compounds}, volume = {42}, year = {2022}, month = {NOV}, pages = {7010-7024}, type = {Article}, abstract = {

A series of new benzimidazole incorporated 3,5-bis (arylidene)-4-piperidones were synthesized by using aryl aldehydes, piperidinone, 2-(chloromethyl)-benzimidazole and DBU acetate [DBUH][OAc] act as a catalyst under solvent free condition in excellent yields. The synthesized compounds were screened for their in vitro antimycobacterial activity against M. tuberculosis H37Ra (MTB) and M. bovis BCG strains. The compounds 4a, 4b, 4e, 4i, 4k and 4l are highly potent against both the strains. Most of the active compounds are non-cytotoxic against MCF-7, A549, HCT 116 and THP-1 cell lines. Furthermore, a molecular docking study of these compounds was carried out to investigate their binding pattern with the target, active site of mycobacterial enoyl-acyl carrier protein reductase (Inh A). Therefore, these compounds can be subjected for further optimization and drug development which could give promising chemical leads for treatment of TB.

}, keywords = {Antitubercular activity, curcumin, Cytotoxicity, Ionic liquid, multicomponent reactions}, issn = {1040-6638}, doi = {10.1080/10406638.2021.1995008}, author = {Subhedar, Dnyaneshwar D. and Shaikh, Mubarak H. and Nagargoje, Amol A. and Sarkar, Dhiman and Khedkar, Vijay M. and Shingate, Bapurao B.} } @article {48105, title = {Decay processes in cationic alkali metals in microsolvated clusters: a complex absorbing potential based equation-of-motion coupled cluster investigation}, journal = {Journal of Chemical Theory and Computation}, volume = {18}, year = {2022}, month = {FEB }, pages = {807-816}, type = {Article}, abstract = {

We have employed the highly accurate complex absorbing potential based ionization potential equation-of-motion coupled cluster singles and doubles (CAP-IP-EOM-CCSD) method to study the various intermolecular decay processes in ionized metals (Li+, Na+, K+) microsolvated by water molecules. For the Li atom, the electron is ionized from the 1s subshell. However, for Na and K atoms, the electron is ionized from 2s and both 2s and 2p subshells, respectively. We have investigated decay processes for the Li+-(H2O)(n) (n = 1-3) systems, as well as Na+-(H2O)(n) (n = 1, 2), and K+-H2O. The lithium cation in water can decay only via electron transfer mediated decay (ETMD) as there are no valence electrons in lithium. We have investigated how the various decay processes change in the presence of different alkali metal atoms and how the increasing number of water molecules play a significant role in the decay of microsolvated systems. To see the effect of the environment, we have studied Li+-NH3 in comparison to Li+-H2O. In the case of Na+-H2O, we have studied the impact of bond distance on the decay width. The effect of polarization on decay width was checked for the X+-H2O (X = Li, Na) systems. We used the PCM model to study the polarization effect. We have compared our results with existing theoretical and experimental results wherever available in the literature.

}, issn = {1549-9618}, doi = {10.1021/acs.jctc.1c01036}, author = {Kumar, Ravi and Ghosh, Aryya and Vaval, Nayana} } @article {47768, title = {Deciphering the sensing of alpha-amyrin acetate with hs-DNA: a multipronged biological probe}, journal = {RSC Advances}, volume = {12}, year = {2022}, month = {JAN}, pages = {1238-1243}, type = {Article}, abstract = {In this study, we focus on the biomimetic development of small molecules and their biological sensing with DNA. The binding of herring sperm deoxyribonucleic acid (hs-DNA) with naturally occurring bioactive small molecule alpha-amyrin acetate (alpha-AA), a biomimetic - isolated from the leaves of Ficus (F.) arnottiana is investigated. Collective information from various imaging, spectroscopic and biophysical experiments provides evidence that alpha-AA is a minor groove sensor of hs-DNA and preferentially binds to the A-T-rich regions. Interactions of different concentrations of small molecule alpha-AA with hsDNA were evaluated via various analytical techniques such as UV-Vis, circular dichroism (CD) and fluorescence emission spectroscopy. Fluorescence emission spectroscopy results suggest that alpha-AA decreases the emission level of hsDNA. DNA minor groove sensor Hoechst 33258 and intercalative sensor EB, melting transition analysis (T-M) and viscosity analysis clarified that alpha-AA binds to hs-DNA via a groove site. Biophysical chemistry and molecular docking studies show that hydrophobic interactions play a major role in this binding. The present research deals with a natural product biosynthesis-linked chemical-biology interface sensor as a biological probe for alpha-AA: hs-DNA.}, doi = {10.1039/d1ra07195e}, author = {Pansare, V. Amol and Shedge, Amol A. and Sonawale, Maryappa C. and Pansare, V. Shubham and Mahakal, Akshay D. and Khairkar, Shyam R. and Chhatre, Shraddha Y. and Kulal, Dnyaneshwar K. and Patil, Vishwanath R.} } @article {47797, title = {Degradation of API pollutants using hydrodynamic cavitation and process intensification}, journal = {Chemical Engineering and Processing - Process Intensification}, volume = {172}, year = {2022}, month = {FEB}, pages = {108799}, type = {Article}, abstract = {Degradation of Naproxen, a common nonsteroidal anti-inflammatory drug as a model compound, has been reported using hydrodynamic cavitation (HC) and process intensification. Two types of cavitating devices, vortex diode that employs vortex flow and a conventional linear flow based device, orifice have been investigated for their effectiveness in degradation. Process intensification was carried out by employing simple aeration and also by addition of oxidising agent, hydrogen peroxide (H2O2). Vortex diode required significantly lower pressure drop (1.5~bar) compared to the orifice (5~bar). A high extent of degradation, 67\%, was possible using the process intensification; representing a very high enhancement, to an extent of more than 200\%, by combining HC+H2O2. The degradation of naproxen progresses via intermediates formation and intermediates also eventually get gradually degraded. The kinetics of degradation was evaluated using per pass degradation model and for the different approaches, confirming higher per-pass degradation in the vortex diode and for the process intensification. The cavitational yield in HC+H2O2+aeration using vortex diode (23.4~{\texttimes}~10-5~mg/J) was \~{} 5 times greater than that for orifice (4.5~{\texttimes}~10-5~mg/J). The present study clearly highlights utility of process intensification approach for the degradation of active pharmaceutical ingredients (API) pollutants for increased efficacy.}, keywords = {Naproxen: Oxidation, Pharmaceutical, pollution, Wastewater treatment}, issn = {0255-2701}, doi = {10.1016/j.cep.2022.108799}, author = {Divya Dixit and Pooja Thanekar and Vinay M. Bhandari} } @article {48146, title = {Design and synthesis of eugenol/isoeugenol glycoconjugates and other analogues as antifungal agents against Aspergillus fumigatus}, journal = {RSC Medicinal Chemistry}, volume = {13}, year = {2022}, month = {AUG}, pages = {955-962}, type = {Article}, abstract = {

Glycoconjugates are biologically significant molecules as they tend to serve a wide range of intra- and extra-cellular processes depending on their size and complexity. The secondary metabolites of the plant Myristica fragrans, eugenol and isoeugenol, have shown antifungal activities (IC50 1900 mu M). Therefore, we envisioned that glycoconjugates based on these two scaffolds could prove to be potent antifungal agents. Triazole-containing compounds have shown prominent activities as antifungal agents. Based on this, we opined that a Cu(i) catalyzed click reaction could serve as the bridging tool between a eugenol/isoeugenol moiety and sugars to synthesize eugenol/isoeugenol based glycoconjugates. In our present work, we have coupled propargylated eugenol/isoeugenol and azido sugar to furnish eugenol/isoeugenol based glycoconjugates. In another approach, we have carried out hydroxylation of the double bond of eugenol and subsequent azidation of a primary alcohol followed by intramolecular coupling reactions leading to various other analogues. All the synthesized compounds were assayed against an opportunistic pathogenic fungus, Aspergillus fumigatus. Among the synthesized compounds, two analogues have exhibited significant antifungal activities with IC50 values of 5.42 and 9.39 mu M, respectively. The study suggested that these two analogues inhibit cell wall-associated melanin hydrophobicity along with the number of conidia. The synthesized compounds were found to be non-cytotoxic to an untransformed cell line.

}, doi = {10.1039/d2md00138a}, author = {Goswami, Lakshmi and Gupta, Lovely and Paul, Sayantan and Vermani, Maansi and Vijayaraghavan, Pooja and Bhattacharya, Asish K.} } @article {48007, title = {Design of hydrodynamic cavitation assisted intensified tertiary treatment unit for effective degradation of organic micropollutants in pharmaceutical industrial effluent: a case study with triclosan}, journal = {Journal of Water Process Engineering}, volume = {49}, year = {2022}, month = {OCT}, pages = {103132}, type = {Article}, abstract = {

Increasing occurrence of micropollutants and trace amount of persistent organic contaminants (POC{\textquoteright}s) in the wastewater streams even after the well-established conventional treatment is a threat to human health, aquatic entities, and constitute a formidable challenge for the ecological security. In this regard, hydrodynamic cavi-tation based advanced oxidation treatment has attracted extensive attention towards removal of such micro scale pollutants from wastewater streams in the present scenario. Hence, the present work demonstrates the design and application of a rotating hydrodynamic cavitation (RHC) reactor with stator-rotor arrangement for effective degradation of organic micropollutants (triclosan being taken as the target pollutant) from tertiary effluents occurring in the pharmaceutical sector. The process performance was evaluated through optimization of geo-metric parameters of the reactor, various operating parameters as well as by studying the sole and synergistic performance of the HC process combined with other AOPs. The maximum degradation of Triclosan (TCS) ach-ieved by RHC alone was found to be 35.2 \% and in synergism, with ozone, a maximum of 97.6 \% degradation was observed. Further, to ensure the mineralization of the components, total organic carbon (TOC) contents of the samples were measured and the degradation pathway was predicted through LC-MS analysis. The techno-economic feasibility of the process were understood through economic and energetic analysis and technology transfer was done for replicating the same study for a pilot scale reactor.

}, keywords = {Advanced oxidation process, Hydrodynamic cavitation, Micropollutant, Pharmaceutical effluent, Tertiary treatment}, issn = {2214-7144}, doi = {10.1016/j.jwpe.2022.103132}, author = {Mishra, Birupakshya and Mukherjee, Anupam and Mullick, Aditi and Bhandari, Vinay M. and Moulik, Siddhartha} } @article {48224, title = {Design, synthesis of anticancer and anti-inflammatory 4-(1-methyl-1H-indol-3-yl)-6-(methylthio) pyrimidine-5-carbonitriles}, journal = {Synthetic Communications}, volume = {52}, year = {2022}, month = {MAR }, pages = {733-744}, type = {Article}, abstract = {

A novel series of 4-(1-methyl-1H-indol-3-yl)-6-(methylthio) pyrimidine-5-carbonitriles (4a-i) was synthesized and evaluated for anticancer potential against cell lines for breast cancer. Compounds 4b, 4e, and 4h exhibited prominent cytotoxicity against human breast carcinoma MCF-7 cell line with GI(50 )of 2.0, 0.5, and 0.5 mu M, respectively. Molecular docking study against EGFR tyrosine kinase could provide valuable insights into the plausible mechanism of action. The compounds could bind with significantly high binding affinity and their binding affinity scores could correlate well with the observed anticancer activity. Furthermore, compounds 4a, 4c, 4e, 4g, and 4i exhibited significant inflammatory activities as well which could expand the therapeutic domain of this novel series.

}, keywords = {Anti-inflammatory, Anticancer, Antioxidant, Indole, pyrimidine}, issn = {0039-7911}, doi = {10.1080/00397911.2022.2048860}, author = {Bhale, Pravin S. and Chavan, V. Hemant and Shringare, Sadanand N. and Khedkar, Vijay M. and Tigote, Radhakrishna M. and Mali, Nikita N. and Jadhav, Tukaram D. and Kamble, Nitin B. and Kolat, Swati P. and Bandgar, Babasaheb P. and Patil, Harshal S.} } @article {48349, title = {Detection of a target protein (GroEl2) in Mycobacterium tuberculosis using a derivative of 1,2,4-triazolethiols}, journal = {Molecular Diversity}, volume = {26}, year = {2022}, month = {OCT}, pages = {2535-2548}, type = {Article}, abstract = {

Herein, we identified a potent lead compound RRA2, within a series of 54 derivatives of 1,2,4-triazolethiols (exhibit good potency as an anti-mycobacterial agents) against intracellular Mycobacterium tuberculosis (Mtb). Compound RRA2 showed significant mycobactericidal activity against active stage Mycobacterium bovis BCG and Mtb with minimum inhibitory concentration (MIC) values of 2.3 and 2.0 mu g/mL, respectively. At MIC value, RRA2 compound yielded 0.82 log reduction of colony-forming unit (cfu) against non-replicating Mtb. Furthermore, RRA2 compound was selected for further target identification due to the presence of alkyne group, showing higher selectivity index (\> 66.66 +/- 0.22, in non-replicating stage). Using {\textquoteleft}{\textquoteleft}click{\textquoteright}{\textquoteright} chemistry, we synthesized the biotin linker-RRA2 conjugate, purified with HPLC method and confirmed the conjugation of biotin linker-RRA2 complex by HR-MS analysis. Furthermore, we successfully pulled down and identified a specific target protein GroEl2, from Mtb whole-cell extract. Furthermore, computational molecular modeling indicated RRA2 could interact with GroEl2, which explains the structure-activity relationship observed in this study.

}, keywords = {1, 2, 4-triazolethiols, GroEl2, Mycobactericidal activity, Mycobacterium bovis BCG, Mycobacterium tuberculosis}, issn = {1381-1991}, doi = {10.1007/s11030-021-10351-y}, author = {Sarkar, Sampa and Swami, Sagar and Soni, Sarvesh Kumar and Holien, Jessica K. and Khan, Arshad and Korwar, Arvind M. and Likhite, Anjali P. and Joshi, Ramesh A. and Joshi, Rohini R. and Sarkar, Dhiman} } @article {48369, title = {Developing spherical activated carbons from polymeric resins for removal of contaminants from aqueous and organic streams}, journal = {International Journal of Environmental Science and Technology}, volume = {19}, year = {2022}, month = {OCT}, pages = {10021-10040}, type = {Article}, abstract = {

Spherical activated carbons from polymer resin were developed with metal modifications, before/after carbonization using copper and nickel, for gradation of zeta potential (-5.01 to 8.64 mV) and high metal loading (up to 12.3\%). The materials provide improved removal of various contaminants from aqueous and organic streams-removal of bacteria from water and sulfur removal from fuel. The metal-modified spherical activated carbons were highly effective for removal of both gram-negative E. coli and gram-positive S. aureus bacteria. The copper-modified spherical activated carbon could eliminate 99.9-100\%, both bacterial content proving efficacy in water disinfection with a very high rate similar to 1.33 x 10(5) (CFU/ml.s). The zeta potential has significant impact with higher disinfection for high values; similar to 10-15\% disinfection can be improved up to 100\% for zeta potential changes from -5 to 8.6 mV. Kinetics of disinfection was studied by accounting for zeta potential in the conventional rate model, and the efficacy of both the models was compared. The fit of revised model was excellent. The spherical activated carbons can be useful for removal of slightly polar contaminants from organic streams and a high capacity of 12.8, 20 and 28 mgS/g for thiophene, benzothiophene and dibenzothiophene, respectively. The developed materials can provide useful applications in the area of environmental pollution control. [GRAPHICS] .

}, keywords = {Adsorption, Material, pollution, Sulfur removal, Water disinfection}, issn = {1735-1472}, doi = {10.1007/s13762-021-03684-6}, author = {Mane, M. B. and Bhandari, V. M.} } @article {48197, title = {Dietary influence on modulation of Helicoverpa armigera oral secretion composition leading to differential regulation of tomato plant defense.}, journal = {Plant Science}, volume = {314}, year = {2022}, month = {JAN}, pages = {111120}, type = {Article}, abstract = {

Little is known about how different plant-based diets influence the insect herbivores{\textquoteright} oral secretion (OS) composition and eventually the plant defense responses. We analyzed the OS composition of the generalist Lepidopteran insect, Helicoverpa armigera feeding on the host plant tomato (OSH), non-host plant capsicum (OSNH), and artificial diet (OSAD) using Liquid Chromatography-Quadrupole Time of Flight Mass Spectrometry. Higher numbers and levels of alkaloids and terpenoids were observed in OSH and OSNH, respectively while OSAD was rich in phospholipids. Interestingly, treatment of H. armigera OSAD, OSH and OSNH on wounded tomato leaves showed differential expression of (i) genes involved in JA and SA biosynthesis and their responsive genes, and (ii) biosynthetic pathway genes of chlorogenic acid (CGA) and trehalose, which exhibited increased accumulation along with several other plant defensive metabolites. Specifically, high levels of CGA were detected after OSH and OSNH treatments in tomato leaves. There was higher expression of the genes involved in phenyl-propanoid biosynthesis, which may lead to the increased accumulation of CGA and related metabolites. In the insect bioassay, CGA significantly inhibited H. armigera larval growth. Our results underline the differential accumulation of plant and insect OS metabolites and identified potential plant metabolite(s) affecting insect growth and development.

}, keywords = {Chlorogenic acid, defense, Metabolites, Non-host, Oral secretion, trehalose}, issn = {0168-9452}, doi = {10.1016/j.plantsci.2021.111120}, author = {Kallure, Gopal S. and Shinde, Balkrishna A. and Barvkar, Vitthal T. and Kumari, Archana and Giri, Ashok P.} } @article {47798, title = {Dietary influence on modulation of Helicoverpa armigera oral secretion composition leading to differential regulation of tomato plant defense}, journal = {Plant Science}, volume = {314}, year = {2022}, month = {JAN}, pages = {111120}, type = {Article}, abstract = {Little is known about how different plant-based diets influence the insect herbivores{\textquoteright} oral secretion (OS) composition and eventually the plant defense responses. We analyzed the OS composition of the generalist Lepidopteran insect, Helicoverpa armigera feeding on the host plant tomato (OSH), non-host plant capsicum (OSNH), and artificial diet (OSAD) using Liquid Chromatography-Quadrupole Time of Flight Mass Spectrometry. Higher numbers and levels of alkaloids and terpenoids were observed in OSH and OSNH, respectively while OSAD was rich in phospholipids. Interestingly, treatment of H. armigera OSAD, OSH and OSNH on wounded tomato leaves showed differential expression of (i) genes involved in JA and SA biosynthesis and their responsive genes, and (ii) biosynthetic pathway genes of chlorogenic acid (CGA) and trehalose, which exhibited increased accumulation along with several other plant defensive metabolites. Specifically, high levels of CGA were detected after OSH and OSNH treatments in tomato leaves. There was higher expression of the genes involved in phenylpropanoid biosynthesis, which may lead to the increased accumulation of CGA and related metabolites. In the insect bioassay, CGA significantly inhibited H. armigera larval growth. Our results underline the differential accumulation of plant and insect OS metabolites and identified potential plant metabolite(s) affecting insect growth and development.}, keywords = {Chlorogenic acid, defense, Metabolites, Non-host, Oral secretion, trehalose}, issn = {0168-9452}, doi = {https://doi.org/10.1016/j.plantsci.2021.111120}, url = {https://www.sciencedirect.com/science/article/pii/S0168945221003162}, author = {Gopal S. Kallure and Balkrishna A. Shinde and Vitthal T. Barvkar and Archana Kumari and Ashok P. Giri} } @article {47898, title = {Diethyl phosphite-mediated switchable synthesis of bis(imidazoheterocycles) derived disulfanes and sulfanes using imidazoheterocycles and octasulfur}, journal = {New Journal of Chemistry}, volume = {46}, year = {2022}, month = {MAR }, pages = {4784-4791}, type = {Article}, abstract = {

A practical and highly efficient oxidative dual C-H sulfenylation of imidazoheterocycles using odorless, inexpensive elemental sulfur in DMSO to synthesize sulfur-bridged imidazoheterocycles under metal-free conditions is reported. The amount of diethyl phosphite and sulfur powder most attractively permits a tunable synthesis of bis(imidazoheterocycle)disulfanes and bis(imidazoheterocycle)sulfanes in good to high yields. A comprehensive substrate scope with a broad range of functional group tolerance was realized, and the efficacy of the process was proved at gram-scale reactions. Next, the bis(imidazopyridine)disulfanes were smoothly reacted with various indoles under similar conditions to form the corresponding imidazo[1,2-a]pyridine-indole-derived thioethers in high yields. A plausible mechanism has been proposed based on the control experiments.

}, issn = {1144-0546}, doi = {10.1039/d1nj05226h}, author = {Reddy, Raju Jannapu and Shankar, Angothu and Kumar, Jangam Jagadesh and Sharadha, Nunavath and Krishna, Gamidi Rama} } @article {47764, title = {Different mechanical responses of dimorphic forms of anthracene schiffbase crystal}, journal = {Journal of Molecular Structure}, volume = {1252}, year = {2022}, month = {MAR}, pages = {132182}, type = {Article}, abstract = {We obtained concomitant dimorphic forms of Anthracene Schiffbase (N-(anthracen-9-yl methylene)-2,5dichloroaniline) from hexane solvent. Two polymorphs can be differentiated by their morphology and mechanical properties. One form is long acicular type and elastically bendable while another form is block shaped and brittle in nature. Mechanical property is attributed to underlying crystal packing. Hirshfeld analysis and energy framework calculations were done to corroborate structure-property correlation of two forms (C) 2021 Elsevier B.V. All rights reserved.}, keywords = {Anthracene schiffbase, Dimorphs, Elasticity, mechanical properties}, issn = {0022-2860}, doi = {10.1016/j.molstruc.2021.132182}, author = {Lakshmipathi, Madhumathi and Tothadi, Srinu and Emmerling, Franziska and Bhattacharya, Biswajit and Ghosh, Soumyajit} } @article {47799, title = {Dimerization of SARS-CoV-2 nucleocapsid protein affects sensitivity of ELISA based diagnostics of COVID-19}, journal = {International Journal of Biological Macromolecules}, volume = {200}, year = {2022}, month = {MAR}, pages = {428-437}, type = {Article}, abstract = {

Nucleocapsid protein (N protein) is the primary antigen of the virus for development of sensitive diagnostic assays of COVID-19. In this paper, we demonstrate the significant impact of dimerization of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) N-protein on sensitivity of enzyme-linked immunosorbent assay (ELISA) based diagnostics. The expressed purified protein from E. coli is composed of dimeric and monomeric forms, which have been further characterized using biophysical and immunological techniques. Indirect ELISA indicated elevated susceptibility of the dimeric form of the nucleocapsid protein for identification of protein-specific monoclonal antibody as compared to the monomeric form. This finding also confirmed with the modelled structure of monomeric and dimeric nucleocapsid protein via HHPred software and its solvent accessible surface area, which indicates higher stability and antigenicity of the dimeric type as compared to the monomeric form. The sensitivity and specificity of the ELISA at 95\% CI are 99.0\% (94.5-99.9) and 95.0\% (83.0-99.4), respectively, for the highest purified dimeric form of the N protein. As a result, using the highest purified dimeric form will improve the sensitivity of the current nucleocapsid-dependent ELISA for COVID-19 diagnosis, and manufacturers should monitor and maintain the monomer-dimer composition for accurate and robust diagnostics.

}, doi = {10.1016/j.ijbiomac.2022.01.094}, author = {Khan, Wajihul and Khan, Nida and Mishra, Avinash and Gupta, Surbhi and Bansode, Vikrant and Mehta, Deepa and Bhambure, Rahul and Rathore, Anurag} } @article {48069, title = {Direct (hetero)arylation (DHAP) polymerization of conjugated polymers - new A-B-A monomer design for P(NDI2OD-T2) \& the challenges of adopting DHAP for continuous flow processes}, journal = {Journal of Materials Chemistry C}, volume = {10}, year = {2022}, month = {SEP}, pages = {13025-13039}, type = {Article}, abstract = {

P(NDI2OD-T2), also known as Polyera ActivInk N2200, was synthesized by the atom-economic direct hetero arylation polymerization (DHAP) route using a newly designed A-B-A monomer. The new monomer design involved flanking naphthalene diimide with bithiophene units in the bay position, which was further polymerized with bay substituted 1,4-dibromo naphthalene diimide, to afford the same polymer structure as P(NDI2OD-T2). The new monomer design resulted in a very high molecular weight (M-n: 99.5 kDa, D-M: 2.8) defect-free polymer in a quantitative yield by the DHAP batch process using 1,2,4-trichlorobenzene (TCB) as the solvent. DFT studies revealed that the abstraction of the alpha-proton from the naphthalene diimide substituted 2,2 {\textquoteleft}-bithiophene was favorable by 2.6 kcal mol(-1) (Delta Delta G) as compared to that from 2,2 {\textquoteleft}-bithiophene. The reason for this improved C-H activation at the alpha position can be attributed to the presence of C-HMIDLINE HORIZONTAL ELLIPSIS pi stabilizing interactions in naphthalene diimide substituted 2,2 {\textquoteleft}-bithiophene, which strengthens upon the extended charge delocalization throughout the ring, thus stabilizing the conjugate base generated after the proton abstraction. Continuous flow polymerization was carried out by pumping the DHAP reaction mixture including the monomers, catalyst, and additive (pivalic acid) solubilized in degassed TCB through a pre-heated glass condenser packed with K2CO3 and Celite under aerobic conditions. Reproducible molecular weights of M-n: 29.5 kDa, D-M: 1.7 were obtained at much lower concentrations of reactant mixture compared to that for batch polymerization. This is the first report of the synthesis of P(NDI2OD-T2) by a Continuous Flow Process adopting the DHAP route to obtain a defect-free polymer with reasonable molecular weights. P(NDI2OD-T2) was also synthesized by Stille polymerization as a reference control sample to compare the thermal and charge carrier transport properties of the DHAP polymers. Organic field-effect (OFET) mobility measurements indicated mobility values in the order of 10(-3) cm(2) V-1 s(-1) for the DHAP batch polymer (using the novel monomer design). The P(NDI2OD-T2) synthesized by DHAP batch using the commonly used starting materials - bisbromo naphthalene diimide and bithiophene, exhibited OFET mobilities which were one order less, similar to 10(-4) cm(2) V-1 s(-1). This observation highlights the importance of structural design in the monomer to enhance reactivity and thereby the bulk properties using the DHAP route.

}, issn = {2050-7526}, doi = {10.1039/d2tc02514k}, author = {Kakde, Navnath R. and Bharathkumar, H. J. and Wavhal, Bhaiyyasaheb A. and Nikam, Arun and Patil, Suneha and Dash, Soumya Ranjan and Vanka, Kumar and Krishnamoorthy, K. and Kulkarni, Amol and Asha, S. K.} } @article {48096, title = {Direct oxidation of bromo-derived Fischer-Borsche oxo-ring using molecular iodine with combined experimental and computational study}, journal = {Organic \& Biomolecular Chemistry}, volume = {20}, year = {2022}, month = {JUL}, pages = {5726-5729}, type = {Article}, abstract = {

A direct oxidation of the bromo-derived Fischer-Borsche oxo-ring leading to carbazolequinone has been developed by using molecular iodine. This unprecedented transformation has been used for the modular synthesis of the anti-cardiotonic agent murrayaquinone. Furthermore, the present method has been generalized to a broad range of functional groups, with good to excellent yield.

}, issn = {1477-0520}, doi = {10.1039/d2ob00793b}, author = {Humne, Vivek T. and Ghom, Monica H. and Naykode, Mahavir S. and Dangat, Yuvraj and Vanka, Kumar and Lokhande, Pradeep} } @article {48027, title = {Divergent annulation of spiro[indoline-pyran] and fused (Epoxyetheno)indeno-furan from 1,2-diketone and 1-cyanoketone}, journal = {European Journal of Organic Chemistry}, volume = {2022}, year = {2022}, month = {AUG}, pages = {e202101534}, type = {Article}, abstract = {

A simple and efficient method for the construction of spiro[indoline-pyran] and fused (epoxyetheno)indeno[1,2-b]furan compounds from 1-cyanoketones and 1,2-diketone has been developed. The synthesis proceeded via the Knoevenagel and Michael adduct through intramolecular/Paal-Knorr cyclization under similar reaction condition. The less commonly used 1-cyanoketones and active carbonyl compounds served as the indole containing pyran and bicyclic furan source for the preparation of a new series of heterocyclic compounds. This heterocyclic structure allows one and more than one tetra-substituted carbon center and sequential hexa- and penta-cyclic core under very mild conditions and shows excellent chemo and regioselectivity. In addition, the synthesis of spiro[indoline-pyran] and (epoxyetheno)indeno[1,2-b]furan was demonstrated in a gram scale.

}, keywords = {Diverse synthesis, Intramolecular, Knoevenagel and Michael adduct, molecular diversity, Oxygen heterocycles, Paal-Knorr cyclization}, issn = {1434-193X}, doi = {10.1002/ejoc.202101534}, author = {Yadav, Maruti B. and Vagh, Sandip S. and Jeong, Yeon Tae} } @article {48194, title = {Diversity assessment of Gloriosa superba accessions from Western Ghats of India based on morphological traits, ISSR markers and metabolite content}, journal = {Journal of Applied Research on Medicinal and Aromatic Plants}, volume = {30}, year = {2022}, month = {SEP}, pages = {100388}, type = {Article}, abstract = {

Gloriosa superba L. (glory lily) is a medicinally and horticulturally important plant used as a commercial source of the alkaloid colchicine. The Western Ghats in India is mostly unexplored for the morphological, genetic, and metabolite diversity of the species. In the current study, three methodologies were employed to assess the diversity among 50 established accessions of G. superba collected from several locations in the Western Ghats. The morphological analysis revealed that, among the studied traits, seed yield per vine and dry seed weight per 100 seeds for the established accessions were the most diverse traits. The former exhibited a significantly positive correlation with four vegetative and five yield traits. The first three principal components showed nine traits contributing to the variation. Intra-specific molecular variation based on inter simple sequence repeat markers distributed the accessions in three clusters with high polymorphism and low genetic diversity indices. Liquid chromatography high-resolution mass spectrometry analysis revealed significant variation among the screened accessions for colchicine content in tuber and seed tissue. Interestingly, an unexplored tissue, pod shell, was found to contain significantly high colchicine, which could be explored for commercial colchicine extraction. The morphogenetic and metabolite variation revealed by the study would be useful to develop elite varieties to expand the cultivation of glory lily across the country, fulfilling the increasing demand for colchicine and providing remunerative income to the farmers.

}, keywords = {Colchicine, Genetic diversity, Gloriosa superba, Metabolite diversity, Morphological diversity, Western Ghats}, doi = {10.1016/j.jarmap.2022.100388}, author = {Mahajan, Yogesh A. and Shinde, Balkrishna A. and Mulani, Fayaj A. and Gade, Akshay B. and Kasodekar, Amol K. and Thulasiram, H. V. and Kadoo, Narendra Y. and Nikam, Tukaram D.} } @article {48180, title = {DNA binding, antitubercular, antibacterial and anticancer studies of newly designed piano-stool ruthenium(ii) complexes}, journal = {Dalton Transactions}, volume = {51}, year = {2022}, month = {NOV }, pages = {16371-16382}, type = {Article}, abstract = {

The chemotherapeutic potential of ruthenium(ii) complexes has recently attracted researchers{\textquoteright} interest as antibacterial and anticancer agents. In this study, two novel half-sandwich imine-based Ru complexes ([Ru(p-cymene)Cl(L-1)][PF6] (Ru-1) and [Ru(p-cymene)Cl(L-2)][PF6] (Ru-2)) were reported for their deoxyribonucleic acid (DNA) binding and antitubercular, antibacterial, and anticancer activities. The molecular structure of Ru-2 was obtained by single-crystal X-ray crystallography. DNA interaction studies were conducted by UV-Vis absorbance and fluorescence spectral titration which gave rise to DNA binding constants (K-b) of 1.32 x 10(6) and 1.82 x 10(6) for Ru-1 and Ru-2, respectively and the Stern-Volmer binding constant (K-SV) values for Ru-1 and Ru-2 were 1.7763 x 10(4) M-1 and 7.6 x 10(3) M-1, respectively. The in vitro antitubercular activity was evaluated against Mycobacterium tuberculosis H37Ra. The antibacterial potential of both the Ru-complexes was examined against Gram-negative (Escherichia coli and Pseudomonas aeruginosa) and Gram-positive (Staphylococcus aureus and Bacillus subtilis) bacteria. The half-maximal inhibitory concentration (IC50) values for the antitubercular activity of Ru-1 and Ru-2 were 4.87 +/- 1.32 mu M and 5.78 +/- 0.54 mu M, respectively. A cytotoxic study of these complexes was performed against the human breast cancer cell line (MCF-7) and the human embryonic kidney cell line (HEK293) (normal cells). The study revealed meaningful activity of the Ru-1 complex against (cancer) MCF-7 cells, while the viability of HEK293 (normal) cells in the presence of Ru-2 was higher as compared to a reference drug 5FU. We suggest that these kinds of Ru-complexes could have potential for application in metallopharmaceuticals.

}, issn = {1477-9226}, doi = {10.1039/d2dt02577a}, author = {Navale, Govinda and Singh, Sain and Agrawal, Sonia and Ghosh, Chandrachur and Choudhury, Angshuman Roy and Roy, Partha and Sarkar, Dhiman and Ghosh, Kaushik} } @article {48041, title = {Does viscosity drive the dynamics in an alcohol-based deep eutectic solvent?}, journal = {Journal of Physical Chemistry B}, volume = {126}, year = {2022}, month = {OCT }, pages = {8331-8337}, type = {Article}, abstract = {

Deep eutectic solvents, consisting of heterogeneous nano-domains of hydrogen-bonded networks, have evolved into a range of viscous fluids that find applications in several fields. As viscosity is known to influence the dynamics of other neoteric solvents like ionic liquids, understanding the effect of viscosity on deep eutectic solvents is crucial to realize their full potential. Herein, we combine polarization-selective pump-probe spectroscopy, two-dimensional infrared spectroscopy, and molecular dynamics simulations to elucidate the impact of viscosity on the dynamics of an alcohol-based deep eutectic solvent, ethaline. We compare the solvent fluctuation and solute reorientation time scales in ethaline with those in ethylene glycol, an ethaline constituent. Interestingly, we find that the solute{\textquoteright}s reorientation apparently scales the bulk viscosity of the solvent, but the same is not valid for the overall solvation dynamics. Using the variations in the estimated intercomponent hydrogen bond lifetimes, we show that a dissolved solute does not sense the bulk viscosity of the deep eutectic solvent; instead, it senses domain-specific local viscosity determined by the making and breaking of the hydrogen bond network. Our results indicate that understanding the domain-specific local environment experienced by the dissolved solute is of utmost importance in deep eutectic solvents.

}, issn = {1520-6106}, doi = {10.1021/acs.jpcb.2c06521}, author = {Chatterjee, Srijan and Deshmukh, Samadhan H. and Bagchi, Sayan} } @article {47761, title = {Donor-acceptor based solvent-free organic liquid hybrids with exciplex emission and room temperature phosphorescence}, journal = {Chemical Communications}, volume = {58}, year = {2022}, month = {FEB }, pages = {1998-2001}, type = {Article}, abstract = {Solvent-free organic liquids are well-known for their excellent luminescence features. Hence, the recent developments in this area have marked them as potential emitters with high quantum yield and enhanced processability. The support of an available liquid matrix enables doping to deliver hybrid liquids with intriguing luminescence features. In this direction, we report solvent-free liquid donor-acceptor pairs with exciplex emission and room temperature phosphorescence at very low acceptor loading. The underlying weak intermolecular interactions have been revealed by 2D NMR techniques and theoretical calculations. The formation of large-area thin films by exciplex and phosphorescent liquid hybrids will encourage the development of scalable lighting and display materials.}, issn = {1359-7345}, doi = {10.1039/d1cc07082g}, author = {Wakchaure, Vivek Chandrakant and Veer, Sairam D. and Nidhankar, Aakash D. and Goudappagouda and Nayak, Rashmi and Asokan, Kiran and Ravindranathan, Sapna and Babu, Sukumaran Santhosh} } @article {48193, title = {Doped 2D VX2 (X = S, Se, Te) monolayers as electrocatalysts for ammonia production: a DFT based study}, journal = {Applied Surface Science}, volume = {602}, year = {2022}, month = {NOV}, pages = {154401}, type = {Article}, abstract = {

Electrocatalytic nitrogen fixation under ambient conditions on vanadium dichalcogenides (VX2) with non-metal dopants has been explored herein. Understanding the interface chemistry, inherent electronic and acute synergistic nature of non-metal dopants on two unique phases of VX2 has been meticulously explored through a scrutiny of several non-metal atoms as catalytic centers. The efficacity of N-2 chemisorption and N-N bond activation has been implemented as crucial parameters to realize boron and carbon doped VX2 monolayers to be electrocatalytically active for nitrogen reduction reaction (NRR). Detailed investigation on the NRR mechanism brings out the pivotal role of thermodynamic favourability for product formation obtained from Gibbs free energy differences. The charge transfer on N and pi-pi* orbital hybridization and electron {\textquoteleft}{\textquoteleft}donor-acceptor {\textquoteleft}{\textquoteleft} mechanism between the non-metal and N-2 has been found to modulate the electrocatalytic barrier for NRR on VX2 monolayers. This study proposes boron doped VS2 as an efficient chemically feasible, earth abundant sustainable electrocatalyst for NRR with an overpotential as low as 0.06 eV.

}, keywords = {1T and 2H phases, DFT, electrocatalysts, Nitrogen Reduction Reaction, Non metal dopants, Vanadium dichalcogenides}, issn = {0169-4332}, doi = {10.1016/j.apsusc.2022.154401}, author = {Maibam, Ashakiran and BabaRao, Ravichandar and Krishnamurty, Sailaj A.} } @article {48016, title = {Dry molten globule-like intermediates in protein folding, function, and disease}, journal = {Journal of Physical Chemistry B}, volume = {126}, year = {2022}, month = {NOV}, pages = {8614-8622}, type = {Review}, abstract = {

The performance of a protein depends on its correct folding to the final functional native form. Hence, understanding the process of protein folding has remained an important field of research for the scientific community for the past five decades. Two important intermediate states, namely, wet molten globule (WMG) and dry molten globule (DMG), have emerged as critical milestones during protein folding-unfolding reactions. While much has been discussed about WMGs as a common unfolding intermediate, the evidence for DMGs has remained elusive owing to their near-native features, which makes them difficult to probe using global structural probes. This Review puts together the available literature and new evidence on DMGs to give a broader perspective on the universality of DMGs and discuss their significance in protein folding, function, and disease.

}, issn = {1520-6106}, doi = {10.1021/acs.jpcb.2c04991}, author = {Acharya, Nirbhik and Jha, Santosh Kumar} } @article {48417, title = {Dual nanomechanics in anisotropic porous covalent organic framework janus-type thin films}, journal = {Journal of the American Chemical Society}, volume = {144}, year = {2022}, month = {JAN}, pages = {400-409}, type = {Article}, abstract = {

Empowered by crystalline ordered structures and homogeneous fabrication techniques, covalent organic frameworks (COFs) have been realized with uniform morphologies and isotropic properties. However, such homogeneity often hinders various surface-dependent properties observed in asymmetric nanostructures. The challenge remains to induce heterogeneity in COFs by creating an asymmetric superstructure such as a Janus thin film. In this regard, we propose a versatile yet straightforward interfacial layer-grafting strategy to fabricate free-standing Janus-type COF-graphene thin films. Herein, two-dimensional graphene sheets were utilized as the suitable grafter due to the possibility of noncovalent interactions between the layers. The versatility of the approach was demonstrated by fabricating two distinct Janus-type films, with the COF surface interwoven with nanofibers and nanospheres. The Janus-type films showcase opposing surface morphologies originating from graphene sheets and COF nanofibers or nanospheres, preserving the porosity (552-600 m(2) g(-1)). The unique surface chemistries of the constituent layers further endow the films with orthogonal mechanical properties, as confirmed by the nanoindentation technique. Interestingly, the graphene sheets favor the Janus-type assembly of COF nanofibers over the nanospheres. This is reflected in the better nanomechanical properties of COFfiber-graphene films (E-gra(phene) = 300-1200 MPa; E-COF( )= 15-60 MPa) compared to the COFsphere-graphene films (E-gra(phe)ne = 11-14 MPa; E-CO(F )= 2-5 MPa). These results indicate a direct relationship between the mechanical properties and homo/heterogeneity of Janus-type COF films.

}, issn = {0002-7863}, doi = {10.1021/jacs.1c10263}, author = {Mohata, Shibani and Dey, Kaushik and Bhunia, Surojit and Thomas, Neethu and Gowd, E. Bhoje and Ajithkumar, Thalasseril G. and Reddy, C. Malla and Banerjee, Rahul} } @article {48396, title = {Dual-functional 3-acetyl-2,5-dimethylthiophene additive-assisted crystallization control and trap state passivation for high- performance perovskite solar cells}, journal = {ACS Applied Energy Materials}, volume = {5}, year = {2022}, month = {DEC }, pages = {14701-14711}, type = {Article}, abstract = {

Defect-mediated charge recombination and successive degradation mainly lag the performance of perovskite solar cells (PSCs). Insufficiency or evaporation of organic cations leaves behind the undercoordinated Pb2+ ions, which act as severe charge recombination centers. Herein, theoretical and experimental insights into crystallization control and defect passivation of MAPbI3 perovskite by the dual-functional 3-acetyl-2,5-dimethylthiophene (ADT) molecule are pre-sented. Density functional theory calculations show that both functional groups of ADT possessing different interaction energies could interact with PbI2. The carbonyl group in ADT shows the dominant interaction with Pb2+ forming an intermediate product that might decrease the crystallization rate. Further, the coordinate bonding between ADT and uncoordinated Pb2+ ions in perovskite leads to defect passivation. The 0.6\% ADT-modified PSCs possess an average power conversion efficiency (PCE) of 18.22 +/- 0.80\% and the highest PCE of 19.03\%, whereas the pristine PSCs exhibit an average PCE of 16.23 +/- 1.32\% and the highest PCE of 17.47\%. Furthermore, the modified PSCs maintain 80\% of the initial PCE up to 650 h during storage at ambient conditions (RH = 35 +/- 5\%). The present study shows that the simultaneous crystalization control and defect passivation achieved via an ADT additive engineering approach could be an efficient strategy to enhance the PCE and stability of PSCs.

}, keywords = {3-acetyl-2, 5-dimethylthiophene, additive engineering, crystallization control, defect passivation, Perovskite solar cells}, issn = {2574-0962}, doi = {10.1021/acsaem.2c01881}, author = {Saykar, Nilesh G. and Iqbal, Muzahir and Pawar, Mahendra and Chavan, Kashinath T. and Mahapatra, Santosh K.} } @article {48040, title = {Dynamic kinetic resolution of gamma,gamma-disubstituted indole 2-carboxaldehydes via NHC-Lewis acid cooperative catalysis for the synthesis of tetracyclic epsilon-lactones}, volume = {13}, year = {2022}, month = {OCT}, pages = {11513-11518}, type = {Article}, abstract = {

The ubiquity of epsilon-lactones in various biologically active compounds inspired the development of efficient and enantioselective routes to these target compounds. Described herein is the enantioselective synthesis of indole-fused epsilon-lactones by the N-heterocyclic carbene (NHC)-Lewis acid cooperative catalyzed dynamic kinetic resolution (DKR) of in situ generated gamma,gamma-disubstituted indole 2-carboxaldehydes. The Bi(OTf)(3)-catalyzed Friedel-Crafts reaction of indole-2-carboxaldehyde with 2-hydroxy phenyl p-quinone methides generates gamma,gamma-disubstituted indole 2-carboxaldehydes, which in the presence of NHC and Bi(OTf)(3) afforded the desired tetracyclic epsilon-lactones in up to 93\% yield and \>99 : 1 er. Moreover, preliminary studies on the mechanism of this formal [4 + 3] annulation are also provided.

}, issn = {2041-6520}, doi = {10.1039/d2sc03745a}, author = {Balanna, Kuruva and Barik, Soumen and Shee, Sayan and Gonnade, Rajesh G. and Biju, Akkattu T.} } @article {48825, title = {Dabrafenib-panobinostat salt: improving the dissolution rate and inhibition of BRAF melanoma cells}, journal = {ACS Omega}, volume = {8}, year = {2023}, month = {MAY }, pages = {18255-18265}, type = {Article}, abstract = {

Cocrystallization of the drug-drug salt-cocrystal of the histone deacetylase inhibitor (HDACi) panobinostat (PAN) and b-rapidly accelerated fibrosarcoma (BRAF) inhibitor dabrafenib (DBF) afforded single crystals of a two-drug salt stabilized by N+-H center dot center dot center dot O and N+-H center dot center dot center dot N- hydrogen bonds between the ionized panobinostat ammonium donor and dabrafenib sulfonamide anion acceptor in a 12-member ring motif. A faster dissolution rate for both drugs was achieved through the salt combination compared to the individual drugs in an aqueous acidic medium. The dissolution rate exhibited a peak concentration (Cmax) of approximately 310 mg cm-2 min-1 for PAN and 240 mg cm-2 min-1 for DBF at a Tmax of less than 20 min under gastric pH 1.2 (0.1 N HCl) compared to the pure drug dissolution values of 10 and 80 mg cm-2 min-1, respectively. The novel and fast-dissolving salt DBF-center dot PAN+ was analyzed in BRAFV600E melanoma cells Sk-Mel28. DBF-center dot PAN+ reduced the dose-response from micromolar to nanomolar concentrations and lowered IC50 (21.9 +/- 7.2 nM) by half compared to PAN alone (45.3 +/- 12.0 nM). The enhanced dissolution and lower survival rate of melanoma cells show the potential of novel DBF-center dot PAN+ salt in clinical evaluation.

}, issn = {2470-1343}, doi = {10.1021/acsomega.3c01881}, author = {Rai, Sunil K. and Marverti, Gaetano and Gunnam, Anilkumar and Allu, Suryanarayana and Nangia, Ashwini K.} } @article {48299, title = {D-A-D-based unsymmetrical thiosquaraine dye for the dye-sensitized solar cells(dagger)}, journal = {Photochemistry and Photobiology}, volume = {99}, year = {2023}, month = {MAR}, pages = {529-537}, type = {Article}, abstract = {

In dye-sensitized solar cell, modulating the electronic properties of the sensitizer by varying the donor, pi-spacer, acceptor and anchoring groups help optimizing the structure of the dye for better device performance. Here, a donor-acceptor-donor-based unsymmetrical thiosquaraine sensitizer (SQ5S) has been designed and synthesized. Photophysical, electrochemical, theoretical and photovoltaic characterizations of SQ5S dye have been compared with its oxygen analog, SQ5. The incorporation of the sulfur atom in the acceptor unit of SQ5S dye showed an intense peak at 688 nm, which was 38 nm of red-shifted and showed the panchromatic light harvesting response with the onset of 850 nm compared with SQ5 dye. The LUMO and HOMO energy levels are well aligned with the conduction band of TiO2 and the redox potential of electrolyte for the charge injection and the dye-regeneration processes, respectively. Photovoltaic efficiency of 1.51\% (V-OC 610 mV, J(SC) 3.07 mA cm(-2), ff 81\%) has been achieved for SQ5S dye, whereas SQ5 showed the device performance of 5.43\% (V-OC 723 mV, J(SC) 9.3 mA cm(-2), ff 80\%). The decreased device performance for the dye SQ5S has been attributed to the favorable intersystem crossing process associated with the photoexcited SQ5S that reduces the driving force for the charge injection process.

}, issn = {0031-8655}, doi = {10.1111/php.13769}, author = {Jadhav, Avinash P. and Singh, Ambarish Kumar and Maibam, Ashakiran and Krishnamurty, Sailaja and Krishnamoorthy, Kothandam and Nithyanandhan, Jayaraj} } @article {48823, title = {Design and development of multi-functional graphitic carbon nitride heterostructures embedded with copper and iron oxide nanoparticles as versatile sensing platforms for environmental and agricultural applications}, journal = {Ceramics International}, volume = {49}, year = {2023}, month = {JUN}, pages = {20688-20698}, type = {Article}, abstract = {

In the recent past, agrotechnology has witnessed a tremendous change due to the advent of technologies employed towards enhancing the yield and quality of the crops. The application of nanotechnology in agriculture is promoting sustainable practices and smart farming. Currently, nanomaterial-based sensors are gaining considerable attention in agrotechnology, such sensors can detect the environmental conditions and support for crop growth and enhances the agricultural yield. Graphiticcarbon nitride (g-C3N4), a soft polymer belongs to a class of 2-D semiconductors which are affordable, metal-free, indispensable for sensing applications due to significant changes in their conductivity upon exposure to analyte molecules in nano-regime. Further, this g-C3N4 can be combined with other nano metal oxides to form nanocomposites with remarkable properties and superior performance. In this work we report development of high-performance sensors based on graphitic carbon nitride embedded with copper and iron oxide nanoparticles. These heterostructures offers tremendous improvement in the physical and chemical properties due to the synergetic interactions between various phases. The chemiresistive sensor fabricated from these nanocomposites exhibit excellent sensitivity towards monitoring methane gas @ ppb level, relative humidity (\% RH), and soil moisture content. Owing to their excellent sensitivity, stability and selectivity, this graphitic carbon nitride embedded with Cu and Fe oxide nanoparticles could be potentially used as multifunctional sensors towards environmental monitoring and greenhouse conditions in agricultural applications.

}, keywords = {Agricultural sensors, CuO nanoparticles, Environmental monitoring, FeO nanoparticles, Graphitic carbon nitride}, issn = {0272-8842}, doi = {10.1016/j.ceramint.2023.03.200}, author = {Khasim, Syed and Pasha, Apsar and Dastager, Syed G. and Panneerselvam, Chellasamy and Hamdalla, Taymour A. and Al-Ghamdi, S. A. and Alfadhli, S. and Makandar, Mohammad Basha and Albalawi, Jalal Bassam and Darwish, A. A. A.} } @article {48300, title = {Design and synthesis of 1,3-diynes as potent antifungal agents against aspergillus fumigatus}, journal = {ChemMedChem}, volume = {18}, year = {2023}, month = {MAY }, type = {Article}, abstract = {

Eugenol and isoeugenol, secondary metabolites isolated from the plant Myristica fragrans have displayed antifungal activities against Aspergillus fumigatus (IC50 1900 mu M). Compounds having conjugated unsaturation have been of great use as antifungals i. e. amphotericin B, nystatin and terbinafine etc. Hence, in the present study, we have designed and synthesised 1,3-diynes by utilizing Glaser-Hay and Cadiot-Chodkiewicz coupling reactions to furnish possible antifungal agents. Synthesis of 1,6-diphenoxyhexa-2,4-diyne derivatives was achieved by Cu(I) catalysed coupling of propargylated eugenol, isoeugenol, guaiacol, vanillin and dihydrogenated eugenol or eugenol in good to excellent yields. All the synthesized compounds were evaluated against pathogenic fungus A. fumigatus. Among all the synthesized compounds, one of the compounds was found to be exhibiting promising antifungal activity with IC50 value of 7.75 mu M thereby suggesting that this type of scaffold could pave the way for developing new antifungal agents. The most active compound was found to be low cytotoxic when assayed against L-132 cancer cell line. Effect of the most active compound on ergosterol biosynthesis has also been studied. Also, the most active compound exhibited significant anti-biofilm activity although the concentration was found to be higher than its anti-fungal activity. Morphological changes in the biofilm were remarkable under confocal laser scanning microscopy.

}, keywords = {1, 3-Diynes, Antifungal agents, Aspergillus fumigatus, Cadiot-Chodkiewicz, Glaser-Hay}, issn = {1860-7179}, doi = {10.1002/cmdc.202300013}, author = {Goswami, Lakshmi and Gupta, Lovely and Paul, Sayantan and Vijayaraghavan, Pooja and Bhattacharya, Asish K.} } @article {49145, title = {Design and synthesis of novel quinazolinyl-bisspirooxindoles as potent anti-tubercular agents: an ultrasound-promoted methodology}, journal = {Molecular Diversity }, volume = {27}, year = {2023}, month = {JUN}, pages = {1427-1436}, type = {Article}, abstract = {

The essential need for the potent anti-tubercular (anti-TB) agents with high selectivity and safety profile prompted us to synthesize a new series of quinazolinyl-bisspirooxindoles. The title compounds were synthesized by one-pot multicomponent [3 +2] cycloaddition reaction under ultrasonication. Further, in vitro anti-TB activity was evaluated against Mycobacterium tuberculosis H37Rv. Among the screened compounds, two compounds (4q and 4x) showed potent activity with MIC value 1.56 mu g/mL and four compounds exhibited significant activity (MIC =3.125 mu g/mL), and also cytotoxicity studies against RAW 264.7 cell lines reveal that most active compounds were less toxic to humans. In addition, in order to demonstrate the inhibitory properties, molecular docking studies were carried out and the results showed that the target compounds have good binding energy and better binding affinity within the active pocket, thus these compounds may consider to be as potent inhibitors toward selective targets.

}, keywords = {anti-tubercular activity, bisspirooxindoles, Cytotoxicity screening, Molecular docking studies, ultrasonication}, issn = {1381-1991}, doi = {10.1007/s11030-022-10500-x}, author = {Allaka, Bhargava Sai and Basavoju, Srinivas and Rekha, Estharla Madhu and Sriram, Dharmarajan and Krishna, Gamidi Rama} } @article {48303, title = {Design and synthesis of photocrosslinker and light blocker based on L-Amino acid polyester and their application in solvent-free resin formulation for DLP/SLA 3D printing}, journal = {Polymers}, volume = {270}, year = {2023}, month = {MAR }, pages = {125781}, type = {Article}, abstract = {

Customising material design for new technological applications like additive manufacturing (AM) is a challenging yet promising approach to create a palette of materials suitable for developing eco-friendly products. LGlutamic acid and L-aspartic acid based aliphatic, photocurable polyester crosslinkers were designed and developed and incorporated into a solvent-free photocurable resin formulation with hydroxyl (ethyl)methacrylate (HEMA). Proof-of-concept 3D printing of clear and transparent objects was demonstrated using digital light processing (DLP) and Stereolithography (SLA) techniques. Resolution of the 3D printed objects could be improved by incorporating a Dansyl labelled L-glutamic acid polyester, which not only aided in modulating the viscosity of the resin formulation but could also function as a light blocker, thereby avoiding polymerization of unwanted areas while 3D printing. The curing kinetics of the photocurable formulation was analyzed using photo differential Scanning Calorimetry. Enzymatic degradability studies of 3D printed films were undertaken in PBS buffer containing esterase enzyme and compared with 3D printed samples using HEMA and a commercial crosslinker (Trimethylolpropane triacrylate (TMPTA)). Scanning electron microscopy (SEM) was used to evaluate the morphology of the 3D printed films before and after enzymatic degradation in the PBS buffer for 60 days. The 3D printed amino acid crosslinked films of HEMA presented high degree of degradation in contrast to the near total absence of any degradation in the 3D printed film crosslinked using TMPTA. The availability of new photocurable formulations that are enzymatically degradable are highly sought after for 3D printing applications.

}, keywords = {3D printing, Crosslinker, L -Amino acid Polyester, Light blocker, Photocurable}, issn = {0032-3861}, doi = {10.1016/j.polymer.2023.125781}, author = {Kamble, Ganesh N. and Joshi, Dheeraj Chandra and Asha, S. K.} } @article {48474, title = {Design and synthesis of piano-stool ruthenium(II) complexes and their studies on the inhibition of amyloid ? (1-42) peptide aggregation}, journal = {International Journal of Biological Macromolecules}, volume = {239}, year = {2023}, month = {JUN }, pages = {124197}, type = {Article}, abstract = {

Misfolding , protein aggregation have been linked to numerous human neurodegenerative disorders such as Alzheimer{\textquoteright}s, prion , Parkinson{\textquoteright}s diseases. Ruthenium (Ru) complexes have received considerable attention in studying protein aggregation due to their interesting photophysical and photo properties. In this study, we have synthesized the novel Ru complexes ([Ru(p-cymene)Cl(L-1)][PF6](Ru-1), and [Ru(p-cymene)Cl(L-2)][PF6](Ru-2)) and investigated their inhibitory activity against the bovine serum albumin (BSA) aggregation and the A beta 1-42 peptides amyloid formation. Several spectroscopic methods were used to characterize these complexes, and the molecular structure of the complex was determined by X-ray crystallography. Amyloid aggregation and inhi-bition activities were examined using the Thioflavin-T (ThT) assay, and the secondary structures of the protein were analyzed by circular dichroism (CD) spectroscopy and transmission electron microscopy (TEM). The cell viability assay was carried out on the neuroblastoma cell line, revealing that the complex Ru-2 showed better protective effects against A beta 1-42 peptide toxicity on neuro-2a cells than the complex Ru-1. Molecular docking studies elucidate the binding sites and interactions between the Ru-complexes and A beta 1-42 peptides. The exper-imental studies revealed that these complexes significantly inhibited the BSA aggregation and A beta 1-42 amyloid fibril formation at 1:3 and 1:1 molar concentrations, respectively. Antioxidant assays demonstrated that these complexes act as antioxidants, protecting from amyloid-induced oxidative stress. Molecular docking studies with the monomeric A beta 1-42 (PDB: 1IYT) show hydrophobic interaction, and both complexes bind preferably in the central region of the peptide and coordinate with two binding sites of the peptide. Hence, we suggest that the Ru-based complexes could be applied as a potential agent in metallopharmaceutical research against Alzheimer{\textquoteright}s disease.

}, keywords = {Aggregation, Amyloid ?(1-42) peptide, DFT computation, Fibrillization, Molecular docking, Ruthenium complexes}, issn = {0141-8130}, doi = {10.1016/j.ijbiomac.2023.124197}, author = {Singh, Sain and Navale, Govinda R. and Agrawal, Sonia and Singh, Haobam Kisan and Singla, Labhini and Sarkar, Dhiman and Sarma, Manabendra and Choudhury, Anghuman Roy and Ghosh, Kaushik} } @article {48822, title = {Design, synthesis, and in vitro biological evaluation of ROS-generating phenanthridin-trione-epoxide conjugates as agents against mycobacterium tuberculosis}, journal = {ChemistrySelect}, volume = {8}, year = {2023}, month = {JUL }, pages = {e202300416}, type = {Article}, abstract = {

Tuberculosis (TB) is one of the devasting infectious diseases and continues to spread among people despite having several specific drugs. Total eradication of TB is one of the shared interests of both the World Health Organization (WHO) and India globally. A library of antitubercular 6-((1-(aryl/heteroaryl)-1H-1,2,3-triazol-4-yl)methyl)oxireno[2,3-b] phenanthridine-5,7,9(6H,7aH,8aH)-trione (6 a-e) has been prepared in five steps including click chemistry and tested against active and dormant strains of Mycobacterium tuberculosis H37Ra using XRMA protocol. The result showed the inhibitory potential of 6 d IC50 at 0.74 \& mu;g/mL concentration against active strain and at 0.9 \& mu;g/mL against the dormant strain of Mtb. ROS generating ability of the compounds has been confirmed by luminol, H2O2, and glutathione assays. The molecular docking with the thioredoxin protein of Mtb showed a docking score of -9.6 Kcal/mol. To understand the mechanism with the thioredoxin protein of Mtb, the adduct formation of compounds with cystine was confirmed with HPLC. The involvement of lead molecules with existing drugs can be helpful in the eradication of tuberculosis.

}, keywords = {antimycobacterial agents, Computational docking, Cystine adduct, Epoxy-Phenanthridinone-triazoles, ROS generation}, issn = {2365-6549}, doi = {10.1002/slct.202300416}, author = {Mamgain, Ritu and Swami, Sagar and Sarkar, Dhiman and Srivastava, Pratibha} } @article {48288, title = {Designing an industrially viable bimetallic catalyst for the polyol synthesis}, journal = {New Journal of Chemistry}, volume = {47}, year = {2023}, month = {APR}, pages = {7548-7555}, type = {Article}, abstract = {

Designing new catalysts for the hydrogenation of sugars is important since the conventional catalyst RANEY (R) Ni faces issues such as leaching, operation under severe conditions (similar to 100 bar H-2) to achieve better yields and formation of complexes of Ni with polyols. To overcome these issues and to have an industrially acceptable methodology, bimetallic catalysts with varying metal loadings (Ru = 1.5 and 2 wt\% and Co = 1.5, 3, and 4 wt\%) were synthesized in the current work and their hydrogenation activities were evaluated for the synthesis of sugar alcohols from various sugars. It was revealed that the nature of the support plays an important role in deciding the selectivity and activity of the catalyst and amongst all the supports, basic alumina showed the best activity due to its contribution to the ring opening of sugars. C5 and C6 sugars were successfully hydrogenated to their respective sugar alcohols under low H-2 pressures (15 bar) and it was observed that as compared to the monometallic (1.5)Ru/Al-Basic catalyst, the bimetallic (1.5)Ru(3)Co/Al-Basic catalyst showed enhancement in the activity by almost 1.5 times. The improvement in the activity is suggested to be due to (i) observance of the synergistic effect between the base metal (Ru) and the promoter metal (Co); (ii) effect of basicity of the support; and (iii) electronic effect of Ru and Co. Recyclability of the catalysts and their efficiency to hydrogenate higher concentration substrate solutions (10-20 wt\%) make the overall process industrially attractive.

}, issn = {1144-0546}, doi = {10.1039/d3nj00044c}, author = {Kadam, Jyoti R. and Khan, Tufeil Sartaj and Dhepe, Paresh L.} } @article {48715, title = {Developing a feeding assay system for evaluating the insecticidal effect of phytochemicals on Helicoverpa armigera}, journal = {Jove-Journal of Visualized Experiments}, volume = {195}, year = {2023}, month = {MAY}, pages = {e65278}, type = {Article}, abstract = {

Helicoverpa armigera, a lepidopteran insect, is a polyphagous pest with a worldwide distribution. This herbivorous insect is a threat to plants and agricultural productivity. In response, plants produce several phytochemicals that negatively impact the insect{\textquoteright}s growth and survival. This protocol demonstrates an obligate feeding assay method to evaluate the effect of a phytochemical (quercetin) on insect growth, development, and survival. Under controlled conditions, the neonates were maintained until the second instar on a pre-defined artificial diet. These second-instar larvae were allowed to feed on a control and quercetin-containing artificial diet for 10 days. The insects{\textquoteright} body weight, developmental stage, frass weight, and mortality were recorded on alternate days. The change in body weight, the difference in feeding pattern, and developmental phenotypes were evaluated throughout the assay time. The described obligatory feeding assay simulates a natural mode of ingestion and can be scaled up to a large number of insects. It permits one to analyze phytochemicals{\textquoteright} effect on the growth dynamics, developmental transition, and overall fitness of H. armigera. Furthermore, this setup can also be utilized to evaluate alterations in nutritional parameters and digestive physiology processes. This article provides a detailed methodology for feeding assay systems, which may have applications in toxicological studies, insecticidal molecule screening, and understanding chemical effects in plant-insect interactions.

}, issn = {1940-087X}, doi = {10.3791/65278}, author = {Mohite, Sharada D. and Patil, Yogita P. and Nichit, Vikram J. and Joshi, Rakesh S.} } @article {48443, title = {Developing a mealybug pheromone monitoring tool to enhance IPM practices in New Zealand vineyards}, journal = {Journal of Pest Science}, volume = {96}, year = {2023}, month = {JAN}, pages = {29-39}, type = {Article}, abstract = {

Mealybugs are phloem-feeding insects found on many crops worldwide. In New Zealand vineyards, they transmit the economically important Grapevine leafroll-associated virus 3 (GLRaV-3). For some mealybug species, synthetic sex pheromones have been commercialised, and are used as monitoring tools. The mealybugs Pseudococcus longispinus and Pseudococcus calceolariae are major pests in many New Zealand vineyards. We present work on the development of a combined P. longispinus and P. calceolariae pheromone lure. The optimal dose for monitoring P. longispinus was found to be 10 mu g of the (S)-(+)-enantiomer, either alone or in the racemic mixture. Addition of the corresponding alcohol did not improve trap catch of P. longispinus. Both the P. longispinus and the P. calceolariae pheromone lures remained active in the field for 90 days. Combining the 2 species{\textquoteright} pheromones had no negative effects on male mealybug trap catch for either species. We conclude that the pheromone ester alone is the best lure for the male P. longispinus. Combining the two mealybug species{\textquoteright} pheromones into a single lure provides the New Zealand viticultural industry with an efficient monitoring tool. Late-vintage deployment of baited lures will provide information on mealybug abundance and local distribution that will inform the scope of future insecticide programmes, to target areas based on need rather than an area-wide application by default.

}, keywords = {Citrophilus mealybug, Integrated pest management (IPM), Long-tailed mealybug, monitoring, Pseudococcus calceolariae, Pseudococcus longispinus}, issn = {1612-4758}, doi = {10.1007/s10340-022-01504-5}, author = {Sullivan, Nicola J. and Bell, Vaughn A. and Butler, Ruth C. and Wallis, Roger and Ramesh, Remya and Reddy, D. Srinivasa and Twidle, Andrew M. and Bunn, Barry and Unelius, C. Rikard and Manning, Lee-Anne M. and Suckling, David M.} } @article {48915, title = {Development of multipurpose biomass-derived adsorbents using Coccinia grandis for removal of contaminants}, journal = {Clean Technologies and Environmental Policies }, volume = {25}, year = {2023}, month = {DEC}, pages = {3393-3405}, type = {Article}, abstract = {

The present study is an attempt to develop newer multipurpose biomass-derived adsorbents for water and wastewater treatment; biomass that are easily available, renewable and most importantly, sustainable. A model adsorbent was developed using Coccinia grandis (CG, Ivy gourd) and further modified by impregnating copper nanoparticles (CG-Cu). The adsorbent characterization was done for evaluating surface morphology, surface area and metal modification. The utility of the newer adsorbents was established for the removal of different contaminants such as dyes (cationic Malachite Green, anionic Congo Red and fluorescent cationic Rhodamine B), Active Pharmaceutical Ingredient pollutant (Ciprofloxacin) and also for the removal of pathogenic bacteria, Gram-negative Escherichia coli. Both CG and CG-Cu bio-nanocomposite were highly effective in removal of different contaminants, 99\% dye removal for Malachite Green, with a high adsorption capacity of 49 mg/g, higher than that for commercial activated charcoal whereas for all other dyes, the performance of CG-Cu was similar. The isotherm studies indicated multilayer adsorption, in general. A good adsorption capacity of 10.8 mg/g was also observed for the removal of ciprofloxacin. The combined effect of the bio-nanocomposite, CG-Cu was impressive and 100\% disinfection was achieved within 10 min, due to the antimicrobial activity of Cu and oxidation effect of reactive oxygen species enhancing the disinfection.Graphical abstractMultipurpose biomass derived adsorbents using Coccinia grandis for removal of contaminants

}, keywords = {Adsorption, Biomass, Disinfection, dye removal, nanomaterial, Separation}, issn = {1618-954X}, doi = {10.1007/s10098-023-02598-w}, author = {Raj, Surabhi S. and Mane, Maya B. and Thanekar, Pooja and Balapure, Kshama and Bhandari, Vinay M.} } @article {48736, title = {Differential membrane curvature induced by distinct protein conformers}, journal = {Soft Matter}, volume = {19}, year = {2023}, month = {JUN }, pages = {4021-4028}, type = {Article}, abstract = {

Membrane topology changes are associated with various cellular processes and are modulated by synergistic effects between lipid composition and membrane-associated proteins. However, how protein shape or conformational dynamics couples to membrane molecular properties remains unclear. In this work, we aim to investigate this coupling behavior using the curvature-inducing protein caveolin-1. We considered distinct protein conformers of the helical hairpin protein corresponding to different protein shapes, such as the wedge and the banana-shaped conformers. The different protein conformers were simulated in a coarse-grain representation in the presence of cholesterol-sphingomyelin rich membrane. We observed that membrane curvature is dependent on protein shape and is the lowest for the wedge conformer and maximal for the banana conformer. The differences in the net stress between the two membrane leaflets, calculated from the lateral pressure profile distributions in lipid bilayers for different protein conformers, show a similar trend. In conjunction, we show that cholesterol and sphingomyelin clustering in the membrane is modulated by protein shape. Overall, our results provide molecular-level insights into the coupling between membrane topology, protein shape and lipid clustering in cell membranes.

}, issn = {1744-683X}, doi = {10.1039/d3sm00218g}, author = {Malshikare, Hrushikesh and Prakash, Shikha and Sengupta, Durba} } @article {48679, title = {Direct amidation of acids in a screw reactor for the continuous flow synthesis of amides}, journal = {Chemical Communications}, volume = {59}, year = {2023}, month = {JUL }, pages = {9231-9234}, type = {Article}, abstract = {

A simple and efficient solvent-free protocol for continuous flow synthesis of amides at room temperature is developed using easily available starting materials. N-(3-Dimethylaminopropyl)-N \& PRIME;-ethylcarbodiimide hydrochloride (EDC.HCl) was used as the reagent for the formation of an amide bond without using any metal catalyst or additives. A jacketed screw reactor when operated over a residence time of 30 300 s helped achieve almost complete conversion. This approach is extended for the synthesis of 36 derivatives and 2 bioactive molecules using different substrates having different aliphatic mono and di-acids as well as aromatic acids, including aromatic hetero-acid compounds and phenyl hydrazine. The target amide was scaled up to 100 g with an average 90\% yield.

}, issn = {1359-7345}, doi = {10.1039/d3cc02402d}, author = {Atapalkar, Ranjit S. and Kulkarni, Amol A.} } @article {48741, title = {Direct conversion of N-acetyl-d-glucosamine to N-containing heterocyclic compounds 3-acetamidofuran and 3-acetamido-5-acetyl Furan}, journal = {Waste and Biomass Valorization}, volume = {14}, year = {2023}, month = {DEC}, pages = {4201-4214}, type = {Article}, abstract = {

Purpose Effectual waste utilization from plant as well as marine biomass has gained tremendous importance with reference to sustainability. The valorization of marine biomass produces value added compounds containing not only C, H, O but also renewable N atom in the skeleton which widens the scope for its exploration which may prove to be economically beneficial to the society. Heterogeneous catalytic transformation of marine biomass i.e. N-acetyl glucosamine (NAG) to N-substituted aromatic heterocyclic furan derivatives is reported for the very first time. Cost effective and stable metal oxide catalysts were deployed for the transformation. Catalyst screening study showed that La2O3 was found to be an excellent catalyst for N-acetyl glucosamine (NAG) dehydration which mainly produced 3-acetamidofuran (3AF). Methods The physicochemical properties of the metal oxide catalyst were investigated by various techniques such as XRD, FTIR, MeOH-FTIR, TPD, SEM, N-2 sorption studies and HR-TEM analysis for structure activity relationship. Results The effect of various reaction parameters such as catalyst concentration, reaction temperature, reaction time and solvent effect on dehydration of N-acetyl glucosamine has been studied in detail for higher yields. The results revealed that the presence of weak basic sites which are Bronsted in nature and nano pores present on the surface were responsible for improved dehydration of the chitin biomass to selectively yield 3-acetamidofuran (3AF). La2O3 catalyst showed optimum 50\% 3AF yield from N-acetyl glucosamine at 180 degrees C in 3 h. Conclusion Efficacious exploitation of marine biomass to value added chemicals using heterogeneous catalysts can be extensively exploited. Separation of N-substituted heterocyclic aromatics is the most innovative aspect of the current study. Thus, utilization of heterogeneous catalyst and renewable biomass as a raw material indicates a transition towards more sustainable and greener approach.{GRAPHICAL ABSTRACT

}, keywords = {3-acetamido-5-acetylfuran, 3-acetamidofuran, dehydration, heterogeneous catalysis, Lanthanum oxide, N-acetyl-D-glucosamine, renewable feedstock}, issn = {1877-2641}, doi = {10.1007/s12649-023-02127-2}, author = {Shaikh, Samrin S. and Patil, Chetana R. and Lucas, Nishita and Bokade, Vijay V. and Rode, Chandrashekhar V.} } @article {48757, title = {Direct deoxygenation of α-hydroxy and α,β-dihydroxy ketones using a silyl lithium reagent}, journal = {Journal of Organic Chemistry}, volume = {88}, year = {2023}, month = {SEP}, pages = {14227-14235}, type = {Article}, abstract = {

A reliable method for the one-step direct deoxygenation of alpha-hydroxy ketones has been developed using a silyl lithium reagent and acetic anhydride. The method is metal-catalyst-free and does not require prefunctionalization of the hydroxy group prior to its removal. Deoxygenation of different primary, secondary, and tertiary alcohols was carried out with up to 98\% isolated yield. Additionally, double deoxygenation was achieved when the present method was applied to alpha,beta-dihydroxy ketones to access the corresponding enones in a single step.

}, issn = {0022-3263}, doi = {10.1021/acs.joc.3c01613}, author = {Zade, Vishal M. and Gangnale, Laxmikant D. and Athawale, Paresh R. and Reddy, D. Srinivasa} } @article {48990, title = {Discovery of SARS-CoV-2 inhibitors featuring novel histidine α-nitrile motif}, journal = {Chemistry and Biodiversity }, volume = {20}, year = {2023}, month = {DEC}, type = {Article}, abstract = {

As COVID-19 infection caused severe public health concerns recently, the development of novel antivirals has become the need of the hour. Main protease (Mpro) has been an attractive target for antiviral drugs since it plays a vital role in polyprotein processing and virus maturation. Herein we report the discovery of a novel class of inhibitors against the SARS-CoV-2, bearing histidine alpha-nitrile motif embedded on a simple dipeptide framework. In-vitro and in-silico studies revealed that the histidine alpha-nitrile motif envisioned to target the Mpro contributes to the inhibitory activity. Among a series of dipeptides synthesized featuring this novel structural motif, some dipeptides displayed strong viral reduction (EC50=0.48 mu M) with a high selectivity index, SI\>454.54. These compounds also exhibit strong binding energies in the range of -28.7 to -34.2 Kcal/mol. The simple dipeptide structural framework, amenable to quick structural variations, coupled with ease of synthesis from readily available commercial starting materials are the major attractive features of this novel class of SARS-CoV-2 inhibitors. The histidine alpha-nitrile dipeptides raise the hope of discovering potent drug candidates based on this motif to fight the dreaded SARS-CoV-2.

}, keywords = {dipeptide inhibitors, histidine alpha-nitrile, M-pro (main protease), molecular dynamics, SARS-CoV-2}, issn = {1612-1872}, doi = {10.1002/cbdv.202300957}, author = {Gone, Nilu Vijay and Enayathullah, Mohammed Ghalib and Thomas, Jessie and Rathee, Parth and Prabhakar, Rajeev and Bokara, Kiran Kumar and Sanjayan, Gangadhar J.} } @article {48951, title = {Distortion-induced interfacial charge transfer at single cobalt atom secured on ordered intermetallic surface enhances pure oxygen production}, journal = {ACS Nano}, volume = {17}, year = {2023}, month = {NOV }, pages = {23169-23180}, type = {Journal Article}, abstract = {

In this work, atomic cobalt (Co) incorporation into the Pd2Ge intermetallic lattice facilitates operando generation of a thin layer of CoO over Co-substituted Pd2Ge, with Co in the CoO surface layer functioning as single metal sites. Hence the catalyst has been titled Co-1-CoO-Pd2Ge. High-resolution transmission electron microscopy, X-ray photoelectron spectroscopy, and X-ray absorption spectroscopy confirm the existence of CoO, with some of the Co bonded to Ge by substitution of Pd sites in the Pd2Ge lattice. The role of the CoO layer in the oxygen evolution reaction (OER) has been verified by its selective removal using argon sputtering and conducting the OER on the etched catalyst. In situ X-ray absorption near-edge structure and extended X-ray absorption fine structure spectroscopy demonstrate that CoO gets transformed to CoOOH (Co3+) in operando condition with faster charge transfer through Pd atoms in the core Pd2Ge lattice. In situ Raman spectroscopy depicts the emergence of a CoOOH phase on applying potential and shows that the phase is stable with increasing potential and time without getting converted to CoO2. Density functional theory calculations indicate that the Pd2Ge lattice induces distortion in the CoO phase and generates unpaired spins in a nonmagnetic CoOOH system resulting in an increase in the OER activity and durability. The existence of spin density even after electrocatalysis is verified from electron paramagnetic resonance spectroscopy. We have thus successfully synthesized intermetallic supported CoO during synthesis and rigorously verified the role played by an intermetallic Pd2Ge core in enhancing charge transfer, generating spin density, improving electrochemical durability, and imparting mechanical stability to a thin CoOOH overlayer. Differential electrochemical mass spectrometry has been explored to visualize the instantaneous generation of oxygen gas during the onset of the reaction.

}, keywords = {DEMS, interfacial charge transfer, Intermetallic, long-termstability, operando spectroscopic techniques, Oxygen Evolution Reaction, structuraldistortion}, issn = {1936-0851}, doi = {10.1021/acsnano.3c09680}, author = {Mondal, Soumi and Riyaz, Mohd and Bagchi, Debabrata and Dutta, Nilutpal and Singh, Ashutosh Kumar and Vinod, Chathakudath P. and Peter, Sebastian C.} } @article {48722, title = {Divergent synthesis of oxepino-phthalides and [5,5]-oxaspirolactones through [2+2+2]- and [2+3]-annulation of alkynyl alcohols with a-ynone-esters}, journal = {Journal of Organic Chemistry}, volume = {88}, year = {2023}, month = {AUG }, pages = {12597-12612}, type = {Article}, abstract = {

Unmasking the synthetic potential of alkyne functional group of alkynyl alcohols as surrogates of carbonyl compounds, herein we present the first Bronsted acid (TfOH)-catalyzed [2 + 2 + 2]-annulation of 4-pentyn-1-ols (possessing terminal alkyne) with a-ynone-esters to access tricyclic tetrahydro-oxepino-phthalides. Besides, an unprecedented synthesis of a-acetoaryl or a-alkynyl [5,5]-oxaspirolactones has been demonstrated by employing 4-pentyn-1-ols (possessing an internal alkyne) as an annulation partner, which proceeds through a divergent [2 + 3]-annulation pathway.

}, issn = {0022-3263}, doi = {10.1021/acs.joc.3c01301}, author = {Kambale, Digambar A. and Borade, Balasaheb R. and Vinodkumar, Ramavath and Kontham, Ravindar} } @article {48705, title = {Does variation in composition affect dynamics when approaching the eutectic composition?}, journal = {Journal of Chemical Physics}, volume = {158}, year = {2023}, month = {MAR}, pages = {114203}, type = {Article}, abstract = {

Deep eutectic solvent is a mixture of two or more components, mixed in a certain molar ratio, such that the mixture melts at a temperature lower than individual substances. In this work, we have used a combination of ultrafast vibrational spectroscopy and molecular dynamics simulations to investigate the microscopic structure and dynamics of a deep eutectic solvent (1:2 choline chloride: ethylene glycol) at and around the eutectic composition. In particular, we have compared the spectral diffusion and orientational relaxation dynamics of these systems with varying compositions. Our results show that although the time-averaged solvent structures around a dissolved solute are comparable across compositions, both the solvent fluctuations and solute reorientation dynamics show distinct differences. We show that these subtle changes in solute and solvent dynamics with changing compositions arise from the variations in the fluctuations of the different intercomponent hydrogen bonds.

}, issn = {0021-9606}, doi = {10.1063/5.0139153}, author = {Chatterjee, Srijan and Chowdhury, Tubai and Bagchi, Sayan} } @article {48694, title = {Domain shuffling and site-saturation mutagenesis for the enhanced inhibitory potential of amaranthaceae α-amylase inhibitors}, journal = {Protein Journal}, volume = {42}, year = {2023}, month = {OCT}, pages = {519-532}, type = {Article}, abstract = {

Amaranthaceae a-amylase inhibitors (AAIs) are knottin-type proteins with selective inhibitory potential against coleopteran a-amylases. Their small size and remarkable stability make them exciting molecules for protein engineering to achieve superior selectivity and efficacy. In this report, we have designed a set of AAI pro- and mature peptides chimeras. Based on in silico analysis, stable AAI chimeras having a stronger affinity with target amylases were selected for characterization. In vitro studies validated that chimera of the propeptide from Chenopodium quinoa a-AI and mature peptide from Beta vulgaris a-AI possess 3, 7.6, and 4.26 fold higher inhibition potential than parental counterparts. Importantly, recombinant AAI chimera retained specificity towards target coleopteran a-amylases. In addition, to improve the inhibitory potential of AAI, we performed in silico site-saturation mutagenesis. Computational analysis followed by experimental data showed that substituting Asparagine at the 6th position with Methionine had a remarkable increase in the specific inhibition potential of Amaranthus hypochondriacus a-AI. These results provide structural-functional insights into the vitality of AAI propeptide and a potential hotspot for mutagenesis to enhance the AAI activity. Our investigation will be a toolkit for AAI{\textquoteright}s optimization and functional differentiation for future biotechnological applications.

}, keywords = {\& alpha, -Amylase, -Amylase inhibitors, Amaranthaceae, Coleoptera, Peptide, Pest control}, issn = {1572-3887}, doi = {10.1007/s10930-023-10148-y}, author = {Rane, Ashwini S. and Nair, Vineetkumar S. and Joshi, Rakesh S. and Giri, Ashok P.} } @article {48771, title = {Donor strapped perylene bisimide macrocycle and its lemniscate dimer with extended charge separation}, journal = {Inorganic Chemistry Frontiers}, volume = {10}, year = {2023}, month = {OCT }, pages = {5099-5107}, type = {Article}, abstract = {

Macrocyclic structures are fascinating due to their unique design and capability to place chromophores in specific orientations, resulting in exciting optoelectronic properties. However, the synthetic challenges limit the broad exploration of such systems. Herein, we report a thiophene-diacetylene-based ring strapped perylene bisimide macrocycle and its notably different electron transfer features. Single-crystal analysis of the macrocycle pointed to the nearly orthogonal placement of donor-acceptor units, facilitating better electronic communication between them. Interestingly, introduction of an alkyl substituent on the peripheral thiophene ring opened the possibility of forming a higher oligomer macrocycle consisting of two strapped perylene bisimide units. Diffusion and two-dimensional NMR experiments provided insight into the structure of the figure-eight-shaped lemniscate dimer. Transient absorption measurements showed faster electron transfer and extended stabilization of the charge-separated state. The thiophene-diacetylene-based ring is a better donor unit to facilitate rapid electron transfer and extended charge separation in the macrocycle and its lemniscate dimer. The new macrocycle design enables the formation of higher analogs equally capable of stabilizing the charge-separated state. Donor-acceptor (D-A) macrocycle designs position the respective units to achieve ultrafast electron transfer precisely and an extended charge-separated state. Here, we report a D-A macrocycle and its lemniscate dimer molecule with exciting electron transfer features.

}, issn = {2052-4129}, doi = {10.1039/d3qo01060k}, author = {Veer, Sairam Dnyaneshwar and Goswami, Tanmay and Ravindranathan, Sapna and Gonnade, Rajesh and Kharbanda, Nitika and Ghosh, Hirendra N. and Babu, Sukumaran Santhosh} } @article {48734, title = {Donor-acceptor-based two-dimensional polymer as a supercapacitor electrode with long cycling stability}, journal = {New Journal of Chemistry}, volume = {47}, year = {2023}, month = {OCT }, pages = {18049-18054}, type = {Article}, abstract = {

The high demand for energy and energy-storage devices urged organic 2D polymers as a potential candidate in this area. One of the major attractions of 2D polymers in electrochemical applications is their long cycling stability due to their rigid and porous structure. Herein, we developed a 2D polymer comprised of donor-acceptor units exhibiting reasonably good performance as a supercapacitor. The 2D polymer displayed a maximum specific capacitance of 218 F g-1 at a current rate of 0.1 A g-1, a higher power density of 4648.35 W kg-1, and an energy density of 7.05 W h kg-1. In a cycling stability test, it demonstrated a capacitance retention of 70\% over 10 000 continuous charge-discharge cycles at a current rate of 2.5 A g-1. Such long cycling stability was attributed to the donor-acceptor units and the crystalline nature of the polymer. The sensible selection of the building blocks of the 2D polymers is crucial for the performance and hence provides scope for improvement. An organic donor-acceptor-based 2D polymer, a promising candidate for energy storage devices, displays a specific capacitance of 218 F g-1, a power density of 4648.35 W kg-1, an energy density of 7.05 W h kg-1, and a capacitance retention of 70\% over 10 000 cycles.

}, issn = {1144-0546}, doi = {10.1039/d3nj02510a}, author = {Bhagyasree, T. M. and Puthiyaveetil, Priyanka Pandinhare and Kumar, Viksit and Asokan, Kiran and Sreekumar, K. and Babu, Sukumaran Santhosh} } @article {48796, title = {Double encapsulation of liquid active compounds using nanoclay reinforced polyurea microcapsules}, journal = {Colloids and Surfaces A-Physicochemical and Engineering Aspects}, volume = {679}, year = {2023}, month = {DEC}, pages = {132547}, type = {Article}, abstract = {

In recent years, there has been growing interest in the double encapsulation of drugs, agrochemicals, and fragrances, aiming to achieve the highest encapsulation efficiency and preserve the activity of the encapsulated core over an extended duration. However, when active ingredients in liquid form are double encapsulated, preventing the rupture of primary microcapsules during the second encapsulation process and the leakage of the encapsulated core are major challenges. This report describes a method that utilizes polyurea and starch for successful double encapsulation of dimethyl phthalate (DMP), a liquid insect-repellent, as a model active component. We demonstrate that the incorporation of 3 wt\% montmorillonite (MMT) nanoclay strengthens the polyurea wall of the primary microcapsule and prevents its rupture during double encapsulation with starch. This process facilitates the uniform distribution of polyurea microcapsules within the starch matrix and significantly improves the mechanical integrity of the nanocomposite microcapsules embedded in starch. The double-encapsulated system developed in this study significantly reduces the release rate of encapsulated DMP.

}, keywords = {Controlled release, Double encapsulation, Microcapsules, Microencapsulation, Nanocomposites, Starch matrix}, issn = {0927-7757}, doi = {10.1016/j.colsurfa.2023.132547}, author = {Aher, Yogeshwar P. and Torris, Arun and Adhikari, Benu and Shukla, Ravi and Shanmuganathan, Kadhiravan} } @article {48267, title = {Dual activity cavitation reactors for increased efficacy in degradation of refractory pollutants-A case study on cephalexin degradation}, journal = {Chemical Engineering Research \& Design}, volume = {192}, year = {2023}, month = {APR}, pages = {310-322}, type = {Article}, abstract = {

The present work discloses a new form of cavitation processes using reactors of dual activity for increased efficiency. A proof of concept is established for the degradation of a refractory pollutant-cephalexin using both conventional and dual function cavitation reactors for the first time using acoustic and hydrodynamic cavitation (HC). A vortex diode as a cavitating device was employed for HC using aluminium as a non-catalytic and copper as dual function device for providing additional catalytic effect. The process in-tensification using hydrogen peroxide (H2O2) coupled with the dual function devices was highly effective. A negligible degradation with only HC and 81\% for HC coupled with H2O2 in 60 min for Al-vortex diode compared to 100\% degradation in only 5 min for the copper device clearly demonstrates the order of magnitude enhancements establishing dual function due to catalytic activity. Also, pH modification (pH 11) yields enhancement over 300\% for Cu-vortex diode. The use of dual function reactors drastically reduces H2O2 do-sage. The overall enhancements in the per pass degradation and cavitation yields were huge, similar to 3000\% and 1450\% respectively, highlighting the potential of the dual function ca-vitation reactors in real-life applications, not just for increased efficiencies but also for significantly reduced costs.(c) 2023 Institution of Chemical Engineers. Published by Elsevier Ltd. All rights reserved.

}, keywords = {Advanced oxidation, Degradation, pollution, Technology, Wastewater treatment}, issn = {0263-8762}, doi = {10.1016/j.cherd.2023.02.037}, author = {Dixit, Divya and Thanekar, Pooja and Bhandari, Vinay M.} } @article {48301, title = {Dual routes toward observation of a trans-H2/hydride complex in an iridium pincer system and hydrogenation catalytic activity}, journal = {Organometallics}, volume = {42}, year = {2023}, month = {MAR}, pages = {441-456}, type = {Article}, abstract = {

The Abstraction of chloride from a six- coordinate complex, trans-[ Ir(H)(Cl)((iPr)4)(POCOP)(PPh3)] (1) [((iPr)4)(POCOP) = 2,6-bis(di-iso-propylphosphinito)benzene,kappa(3)-C6H3-1,3-[OP(Pr-i)(2 )](2)], using NaBAr4f leads to the generation of a dinitrogen complex, trans-[Ir(H)(N-2)((iPr)4)(POCOP)(PPh3)][BAr4f] (6). Addition of H-2 to [Ir(H)(N-2)((iPr)4)(POCOP)(PPh3)](+) (6) under extremely mild conditions (1 bar, 298 K) resulted in the reversible coordination of H-2 to generate the cis-[Ir(H)(eta H-2-(2))((iPr)4)(POCOP)(PPh3)](+) (cis-11) complex. The cis-[Ir(H)(eta(2)-H-2)((iPr)4)(POCOP)(PPh3)](+) complex (cis-11) isomerized to a trans isomer, trans-[Ir(H)(eta(2)-H-2)((iPr)4)(POCOP)(PPh3)](+) (trans-11), at 253 K. The isomerization process has been studied and supported by computations. Employing an alternative route, protonation of the trans-[Ir(H)(2)((iPr)4)(POCOP)(PPh3)] complex (2) at 183 K resulted in the formation of an identical, trans-[Ir(H)(eta(2)-H-2)((iPr)4)(POCOP)(PPh3)](+) complex (trans-11); upon warming the sample, the trans-H-2/hydride complex isomerized to the cis isomer above 253 K. Two independent routes to obtain trans-[Ir(H)(eta(2)-H-2)((iPr)4)(POCOP)(PPh3)](+) (trans-11) species have been established. Reaction of trans-[Ir(H)(N-2)((iPr)4)(POCOP)(PPh3)][BAr4f] (6) with C2H4 gave the cis-[Ir(H)(eta(2)-C2H4)((iPr)4)(POCOP)(PPh3)](+) complex (cis-15), which also undergoes isomerization to yield an equilibrium mixture of cis/trans-[Ir(H)(eta(2)-C2H4)((iPr)4)(POCOP)(PPh3)](+) complexes (cis-15 and trans-15) at 253 K. The trans-[Ir(H)(N-2)((iPr)4)(POCOP)(PPh3)](+) complex (6) is an excellent catalyst for hydrogenation of ethylene to ethane under very mild conditions.

}, issn = {0276-7333}, doi = {10.1021/acs.organomet.2c00641}, author = {Agrawal, Nisha K. and Dash, Soumya R. and Vanka, Kumar and Jagirdar, Balaji R.} } @article {48787, title = {Dual-mode porous and highly graphitized 3D nitrogen-doped carbon network as an advance anode material for sodium-ion batteries}, journal = {Journal of Physical Chemistry C}, volume = {127}, year = {2023}, month = {JUL}, pages = {14053-14064}, type = {Article}, abstract = {

The practical application of hard carbons as the mostappealinganode material for sodium-ion batteries is hampered by their poorcycling and rate performances, emanating from poor electrochemicalstability, low electroconductivity, and sluggish Na+ transport.Designing a single remedial method for these challenges often involvescomplex and energy-intensive processes, contradicting the core conceptof cost-effectiveness for practical energy storage technology. Herein,we employed trifunctional silica (SiO2): as colloidal silicato ice template micron-sized pores, as a hard template for nanopores,and as a catalyst for the graphitization of carbon for the synthesisof a highly graphitized, efficiently nitrogen-doped, high-surface-area,three-dimensional porous carbon network (3D PNC) with dual-mode porosity(nanopores and micron-sized pores). As an anode material, the obtained3D PNC exhibits a reversible capacity of 262 mAh g(-1) at a current density of 100 mA g(-1), an ultrahighrate capability of 173 mAh g(-1) at 1 A g(-1), and a stable cycling life of 1000 cycles at a high current densityof 100 mA g(-1) with almost 100\% capacity retention.The galvanostatic intermittent titration technique (GITT) revealsfacile sodium diffusion kinetics with an average diffusion coefficientof an order of \& SIM;10(-9) (cm(2) s(-1)), which is fairly low compared to most reported HCanodes for SIBs. This work demonstrates how a merger of two or moresynthesis methodologies can be employed for the advanced microstructureengineering of carbon materials, opening up new avenues for the rationaldesign of anode materials in SIBs.

}, issn = {1932-7447}, doi = {10.1021/acs.jpcc.3c01773}, author = {Dar, Mudasir and Suresh, Karthika and Majid, Kowsar and Wahid, Malik} } @article {48675, title = {Dynamic heterogeneity in polydisperse systems: a comparative study of the role of local structural order parameter and particle size}, journal = {Journal of Chemical Physics}, volume = {159}, year = {2023}, month = {JUL}, pages = {044501}, type = {Article}, abstract = {

In polydisperse systems, describing the structure and any structural order parameter (SOP) is not trivial as it varies with the number of species we use to describe the system, M. Depending on the degree of polydispersity, there is an optimum value of M = M-0 where we show that the mutual information of the system increases. However, surprisingly, the correlation between a recently proposed SOP and the dynamics is highest for M = 1. This effect increases with polydispersity. We find that the SOP at M = 1 is coupled with the particle size, s, and this coupling increases with polydispersity and decreases with an increase in M. Careful analysis shows that at lower polydispersities, the SOP is a good predictor of the dynamics. However, at higher polydispersity, the dynamics is strongly dependent on s. Since the coupling between the SOP and s is higher for M = 1, it appears to be a better predictor of the dynamics. We also study the Vibrality, an order parameter independent of structural information. Compared to SOP, at high polydispersity, we find Vibrality to be a marginally better predictor of the dynamics. However, this high predictive power of Vibrality, which is not there at lower polydispersity, appears to be due to its stronger coupling with s. Therefore, our study suggests that for systems with high polydispersity, the correlation of any order parameter and s will affect the correlation between the order parameter and dynamics and need not project a generic predictive power of the order parameter.

}, issn = {0021-9606}, doi = {10.1063/5.0156794}, author = {Patel, Palak and Sharma, Mohit and Bhattacharyya, Sarika Maitra} } @article {48916, title = {Dynamics of drop formation in the presence of interfacial mass transfer}, journal = {Langmuir}, volume = {39}, year = {2023}, month = {AUG}, pages = {12627-12639}, type = {Article}, abstract = {

The dynamics of drop formation have been investigated in the presence of interfacial mass transfer through controlled flow visualization experiments. The mixtures of n-hexane (solvent) and acetone (solute) were used as a dispersed phase, having different initial compositions varying over a broad range. Drops were formed at the submerged position in the continuous phase (water) at the same operating flow conditions. The unsteady force balance model is developed to analyze the implications of the simultaneously occurring interfacial transfer of the solute on the formation dynamics in real time, and predictions are validated with experimental results. Based on initial compositions, the analysis of the transient drop shape shows a sharp transition in the drop formation regime. At lower initial solute concentrations, i.e., phi(0) \< 0.2, axisymmetric drop formation occurs and the interfacial solute transfer has negligible effects on the formation dynamics. Over an intermediate range of solute concentrations, i.e., 0.2 \< phi(0) \< 0.5, Marangoni instability is triggered along the evolving interface, and therefore, the interface deformations and contractions occur during the drop formation. At phi(0) = 0.5, the drop takes highly nonaxisymmetric shapes and remains away from equilibrium until its detachment from an orifice. For phi(0) \> 0.5, the spontaneous ejection of plumes of the solute results in the rapid generation of multiple droplets of smaller size. This work shows that higher solute concentration gradients not only lead to faster solute transport but also induce strong interfacial instability simultaneously. Thus, the coupled effects of transient change in composition and fluid properties govern the drop size and its formation time in such systems under non-equilibrium.

}, issn = {0743-7463}, doi = {10.1021/acs.langmuir.3c01309}, author = {Khan, Muzammilanwar S. and Kulkarni, Amol A.} } @article {49610, title = {De novo structure prediction of meteorin and meteorin-like protein for identification of domains, functional receptor binding regions, and their high-risk missense variants}, journal = {Journal of Biomolecular Structure \& Dynamics}, volume = {42}, year = {2024}, month = {JUN }, pages = {4522-4536}, type = {Article}, abstract = {

Meteorin (Metrn) and Meteorin-like (Metrnl) are homologous secreted proteins involved in neural development and metabolic regulation. In this study, we have performed de novo structure prediction and analysis of both Metrn and Metrnl using Alphafold2 (AF2) and RoseTTAfold (RF). Based on the domain and structural homology analysis of the predicted structures, we have identified that these proteins are composed of two functional domains, a CUB domain and an NTR domain, connected by a hinge/loop region. We have identified the receptor binding regions of Metrn and Metrnl using the machine-learning tools ScanNet and Masif. These were further validated by docking Metrnl with its reported KIT receptor, thus establishing the role of each domain in the receptor interaction. Also, we have studied the effect of non-synonymous SNPs on the structure and function of these proteins using an array of bioinformatics tools and selected 16 missense variants in Metrn and 10 in Metrnl that can affect the protein stability. This is the first study to comprehensively characterize the functional domains of Metrn and Metrnl at their structural level and identify the functional domains, and protein binding regions. This study also highlights the interaction mechanism of the KIT receptor and Metrnl. The predicted deleterious SNPs will allow further understanding of the role of these variants in modulating the plasma levels of these proteins in disease conditions such as diabetes.

}, keywords = {domains, Meteorin, meteorin-like, missense variants, protein-protein interactions, structure prediction}, issn = {0739-1102}, doi = {10.1080/07391102.2023.2220804}, author = {Shankar, S. Shiva and Banarjee, Reema and Jathar, Swaraj M. and Rajesh, S. and Ramasamy, Sureshkumar and Kulkarni, Mahesh J.} } @article {49250, title = {Deciphering the monomeric and dimeric conformational landscapes of the full-length TDP-43 and the impact of the C-terminal domain}, journal = {ACS Chemical Neuroscience}, volume = {15}, year = {2024}, month = {NOV}, pages = {4305-4321}, type = {Article}, abstract = {

The aberrant aggregation of TAR DNA-binding protein 43 kDa (TDP-43) in cells leads to the pathogenesis of multiple fatal neurodegenerative diseases. Decoding the proposed initial transition between its functional dimeric and aggregation-prone monomeric states can potentially design a viable therapeutic strategy, which is presently limited by the lack of structural detail of the full-length TDP-43. To achieve a complete understanding of such a delicate phase space, we employed a multiscale simulation approach that unearths numerous crucial features, broadly summarized in two categories: (1) state-independent features that involve inherent chain collapsibility, rugged polymorphic landscape dictated by the terminal domains, high beta-sheet propensity, structural integrity preserved by backbone-based intrachain hydrogen bonds and electrostatic forces, the prominence of the C-terminal domain in the intrachain cross-domain interfaces, and equal participation of hydrophobic and hydrophilic (charged and polar) residues in cross-domain interfaces; and (2) dimerization-modulated characteristics that encompass slower collapsing dynamics, restricted polymorphic landscape, the dominance of side chains in interchain hydrogen bonds, the appearance of the N-terminal domain in the dimer interface, and the prominence of hydrophilic (specifically polar) residues in interchain homo- and cross-domain interfaces. In our work, the ill-known C-terminal domain appears as the most crucial structure-dictating domain, which preferably populates a compact conformation with a high beta-sheet propensity in its isolated state stabilized by intrabackbone hydrogen bonds, and these signatures are comparatively faded in its integrated form. Validation of our simulated observables by a complementary spectroscopic approach on multiple counts ensures the robustness of the computationally predicted features of the TDP-43 aggregation landscape.

}, keywords = {chain collapsibility, domain-wisefluctuation, electrostatic dominance, hydrogen bond switchability, long-range crosstalk, persistent beta-character, protagonistic C-terminal domain, rugged phase space}, issn = {1948-7193}, doi = {10.1021/acschemneuro.4c00557}, author = {Tammara, Vaishnavi and Doke, Abhilasha A. and Jha, Santosh Kumar and Das, Atanu} } @article {49180, title = {Deciphering the role of chemisorbed CO in CO2 methanation: kinetic and mechanistic investigation over monometallic (Ru) and bimetallic (Ru-Ni) catalysts}, journal = {Catalysis Science \& Technology}, volume = {14}, year = {2024}, month = {DEC }, pages = {7124-7133}, type = {Article}, abstract = {

Supported metal catalysts have made prominent contributions to CO2 mitigation through conversion into useful chemicals. However, intermediates and mechanisms involved in this process remain ambiguous. Herein, we present the kinetics, mechanistic route and impact of chemisorbed CO in CO2 methanation on Ru/gamma-Al2O3 and Ru-Ni/gamma-Al2O3 catalysts. Both the catalysts show minimal variation in adsorbed species on changing the duration of reduction, as confirmed through in situ IR spectroscopy. A notable observation is that the adsorbed CO exhibits a red shift at a longer reduction time and a more reactive nature on the Ru/gamma-Al2O3 surface. Conversely, stable bridged CO mode is detected on Ru-Ni/gamma-Al2O3 under similar conditions, leading to catalyst poisoning in all instances. This indicates that pre-reduction duration does not have much effect on the surface but interference of CO has more effect at lower concentrations of reactant gases. In situ XRD analysis reveals limited changes in the metallic or mixed oxide species during these conditions. Reaction kinetic analysis showed that Ru-Ni/gamma-Al2O3 has better rate performance at higher concentrations of CO2, whereas Ru/gamma-Al2O3 exhibits better rate performance at lower concentrations. The activation energy was found to be 74.07 kJ per mole for Ru/gamma-Al2O3 and 89.38 kJ per mole for Ru-Ni/gamma-Al2O3. The turnover frequency (TOF) is directly proportional to the rate of formation of methane.

}, issn = {2044-4753}, doi = {10.1039/d4cy01004c}, author = {Dongapure, Pavan and Tekawadia, Jyoti and Naidu, V. Satyam and Devi, R. Nandini} } @article {48952, title = {Dehydration of lactate to acrylate using alkaline earth metal modified hydroxyapetite}, journal = {Catalysis Letters}, volume = {154}, year = {2024}, month = {FEB}, pages = {569-581}, type = {Journal Article}, abstract = {

Acrylates/acrylic acid are important for polymer industry due to its very high volume applications in different sectors. Activity of Ba/Mg modified hydroxyapatite for vapour-phase dehydration of ammonium lactate with 100\% conversion and 60\% acrylate selectivity was attributed to fine tuning of acid/base properties and formation of surface Ba/Ca lactate species.

}, keywords = {acrylate, Alkaline earth metal, dehydration, Lactate, Modified hydroxyapetite}, issn = {1011-372X}, doi = {10.1007/s10562-023-04329-8}, author = {Doke, Dhananjay S. S. and Dongre, Mohan K. K. and Umbarkar, Shubhangi B. B.} } @article {49194, title = {Dehydrogenative coupling of alcohols with internal alkynes under nickel catalysis: an access to β-deuterated branched ketones}, journal = {ACS Catalysis}, volume = {14}, year = {2024}, month = {MAY}, pages = {8294-8309}, type = {Article}, abstract = {

In synthetic organic chemistry, unconventional strategies for advanced chemical synthesis pose interesting and challenging problems. Alcohols act as alkylating agents in the C-C and C-N bond-forming reactions via the dehydrogenative borrowing hydrogen strategy in traditional transition metal catalysis; however, as an acylating agent in the C-C bond-forming reactions is challenging and rarely reported. Here, we report the dehydrogenative coupling of benzylic alcohols with internal alkynes under nickel(II) catalysis, wherein alcohol is used as an acylating agent. This reaction system affords a wide range of alpha-branched aryl ketone derivatives with zero waste generation through the umpolung borrowing hydrogen strategy. Moreover, we have demonstrated the chemodivergent applications of the alpha-disubstituted ketones to other valuable building blocks, including large-scale synthesis of beta-deuterated branched ketones. Several spectroscopic studies, intermediate identification, and density functional theory calculations were performed to elucidate the reaction mechanism.

}, keywords = {Alcohols, alpha-branched aryl ketones, dehydrogenative coupling, internal alkynes, nickel catalysis, pseudoumpolung}, issn = {2155-5435}, doi = {10.1021/acscatal.3c06091}, author = {Subaramanian, Murugan and Gouda, Chandrakant and Roy, Triptesh Kumar and Ganesan, Sivakumar and Banerjee, Subhrashis and Vanka, Kumar and Balaraman, Ekambaram} } @article {49291, title = {Depolymerization of waste polyethylene to linear alkenes via sequential dehydrogenation and metathesis}, journal = {Green Chemistry}, volume = {26}, year = {2024}, month = {OCT}, pages = {10558-10566}, type = {Article}, abstract = {

Polyethylene (PE) is the most abundantly sourced plastic and significant efforts are needed for its end-of-life management. The deconstruction of PE is an uphill task and requires the breaking of highly stable C-C bonds. Here we demonstrate that PE can be deconstructed to value-added dodecene, along with other long-chain alkenes. The PCP-iridium complex catalyzes the dehydrogenation of commercial and post-consumer polyethylene waste to produce dehydrogenated polyethylene (DHP) with 0.5-1.0\% unsaturation. The DHP was subjected to an ethylene cross-metathesis reaction in the presence of suitable catalysts. Through meticulous optimization of reaction parameters, 63\% selectivity toward dodecene, with 26\% overall yield, was achieved. The practical significance of our method has been demonstrated by subjecting post-consumer plastic waste to dehydrogenation followed by ethylene metathesis to produce dodecene as a major product, together with long-chain alkenes. The PE deconstruction has been confirmed by recording molar mass before and after depolymerization using high-temperature gel permeation chromatography. The existence of dodecene has been unambiguously ascertained using GC, GC-MS, NMR, and IR spectroscopy. Thus, these results demonstrate the conversion of waste PE to value-added dodecene and long-chain alkenes under mild reaction conditions.

}, issn = {1463-9262}, doi = {10.1039/d4gc03646h}, author = {Khopade, Kishor V. and Rajput, Nikhita S. and Rangappa, Raghavendrakumar and Barsu, Nagaraju and Chikkali, Samir H.} } @article {49202, title = {Design of Bi-functional mixed oxide electrodes for selective oxidative C-C cleavage of glycerol to formate and synchronized green hydrogen production}, journal = {Sustainable Energy \& Fuels}, volume = {8}, year = {2024}, month = {JUN }, pages = {2954-2968}, type = {Article}, abstract = {

Alkaline water electrolysis is a mature method to produce green hydrogen; however, it suffers from significantly high cost as high overpotentials are required for the oxygen evolution reaction (OER). However, the OER could be avoided altogether by replacing it with kinetically favorable oxidation of abundantly available feedstock molecules at a significantly low potential to value-added product(s) together with green hydrogen generation. This is a potential method to address the high cost of green hydrogen production while converting waste to wealth. Herein, we report green, template-free hydrothermal synthesis of an electrochemically active NiCoMn mixed oxide (NCMO) electrocatalyst with multiple sites, porous structure, large surface area, and nanoneedle (NN) morphology deposited directly over Ni foam (NF). Sustainable electrocatalytic performance was demonstrated for 120 h in 0.2 M alkaline glycerol using chronoamperometry and chronopotentiometry. Highly selective formate production demonstrated an exclusive C-C cleavage with the present catalyst system. Oxides of individual metal-ions (Ni, Co, and Mn) and their bimetallic combination (NiCo, NiMn, and CoMn) exhibited lower activity and product selectivity than the trimetallic NCMO electrocatalyst. The membrane-free two-electrode electrolyzer setup with NCMO/NF at both the anode and cathode (NCMO/NF \& Vert;NCMO/NF) requires 1.63 V to accomplish 100 mA cm-2 with 0.2 M glycerol, which is 296 mV less than that of 1 M KOH solution. High faradaic efficiency was observed for hydrogen (98\%) with highly selective formate (90\%) production. Electrocatalytic formate generation from an alkaline glycerol solution with NCMO is an energy-efficient and promising approach that also supplies carbon-negative green H2. NiCoMn oxide nanoneedles with a cactus-like morphology are shown as bifunctional electrocatalysts that selectively oxidize glycerol to HCOOH and concurrently produce H2.

}, issn = {2398-4902}, doi = {10.1039/d4se00434e}, author = {Saha, Arindam and Murugiah, Vasantharadevi and Ranjan, Ravi and Chauhan, Inderjeet and Patra, Kshirodra Kumar and Bajpai, Himanshu and Saha, Avisekh and Gopinath, Chinnakonda S.} } @article {49439, title = {Design of human ACE2 mimic miniprotein binders that interact with RBD of SARS-CoV-2 variants of concerns}, journal = {Journal of Biomolecular Structure \& Dynamics}, year = {2024}, month = {JAN}, type = {Article; Early Access}, abstract = {

The world of medicine demands from the research community solutions to the emerging problem of SARS-CoV-2 variants and other such potential global pandemics. With advantages of specificity over small molecule drugs and designability over antibodies, miniprotein therapeutics offers a unique solution to the threats of rapidly emerging SARS-CoV-2 variants. Unfortunately, most of the promising miniprotein binders are de novo designed and it is not viable to generate molecules for each new variant. Therefore in this study, we demonstrate a method for design of miniprotein mimics from the interaction interphase of human angiotensin converting enzyme 2 (ACE2). ACE2 is the natural interacting partner for the SARS-CoV-2 spike receptor binding domain (RBD) and acts as a recognition molecule for viral entry into the host cells. Starting with ACE2 N-terminal triple helix interaction interphase, we generated more than 70 miniprotein sequences. Employing Rosetta folding and docking scores we selected 10 promising miniprotein candidates amongst which 3 were found to be soluble in lab studies. Further, using molecular mechanics (MM) calculations on molecular dynamics (MD) trajectories we test interaction of miniproteins with RBD from various variants of concern (VOC). Presently, we report two key findings; miniproteins in this study are generated using less than 10 lab testing experiments, yet when tested through in-vitro experiments, they show submicro to nanomolar affinities towards SARS-CoV-2 RBD. Also in simulation studies, when compared with previously developed therapeutics, our miniproteins display remarkable ability to mimic ACE2 interphase; making them an ideal solution to the ever evolving problem of VOCs.

}, keywords = {ACE2 mimics, miniprotein, protein design, SARS-CoV-2, therapeutics, Variant of concern}, issn = {0739-1102}, doi = {10.1080/07391102.2024.2310789}, author = {Gaur, Neeraj K. and Khakerwala, Zeenat and Makde, Ravindra D.} } @article {49355, title = {Design, synthesis, anti-inflammatory evaluation and in silico molecular docking of novel furan-based derivatives as potential TNF-α production inhibitors}, journal = {Letters in Drug Design \& Discovery}, volume = {21}, year = {2024}, month = {JAN}, pages = {2916-2925}, type = {Article}, abstract = {

Introduction Inflammation is the first response and an alarming signal for the onset of chronic disease. Most of the anti-inflammatory drugs available in the market are reported to have undesirable gastrointestinal toxicities. Therefore, it is of urgent significance to develop anti-inflammatory drugs with low toxicity and good efficacy.Methods We created a targeted scaffold based on a literature review by combining the different structural characteristics of furan and benzyl amides into a single pharmacophore. A series of eighteen furan-based derivatives (1-18) were designed, synthesized for in vitro and in vivo anti-inflammatory activity. The characterization of synthesized compounds was elucidated by techniques like 1H-NMR, 13C-NMR, FT-IR and MS.Results The synthetic compounds were examined through molecular docking studies on TNF-alpha for probable binding mode and interactions with hydrophilic and hydrophobic pocket of TNF-alpha in comparison to standard drug (Indomethacin).Conclusion When compared to the standard treatment, compounds 18, 15 and 9 displayed a remarkable inhibitory effect on the production of TNF-alpha and in vivo inflammatory activity with no damage to stomach and reduction of LPO. The compounds 18, 15 and 9 might be a good consideration for potential anti-inflammatory agents.

}, keywords = {analgesic, Anti-inflammatory, Furan-based derivatives, Lipid peroxidation, TNF-alpha, ulcerogenic}, issn = {1570-1808}, doi = {10.2174/1570180820666230828151523}, author = {Bhoge, Satish and Singh, Prabal Pratap and Das, Deepak and Ali, Yakub and Dhulap, Abhijeet} } @article {49343, title = {Design, synthesis, anti-mycobacterial activity, molecular docking and ADME analysis of spiroquinoxaline-1,2,4-oxadiazoles via [3+2] cycloaddition reaction under ultrasound irradiation}, journal = {MOLECULAR DIVERSITY}, volume = {28}, year = {2024}, month = {DEC 2024}, pages = {3979-3991}, type = {Journal Article}, keywords = {2, 4-oxadiazoles, cytotoxicity activity, molecular, Mycobacterium tuberculosis, Spiroquinoxaline-1}, issn = {1381-1991}, doi = {10.1007/s11030-023-10790-9}, author = {Kanchrana, Madhu and Gamidi, Rama Krishna and Kumari, Jyothi and Sriram, Dharmarajan and Basavoju, Srinivas} } @article {49417, title = {Designing of imine thiophene-ligated metal-complexes and implication in ethylene polymerization}, journal = {Journal of Macromolecular Science Part A-Pure and Applied Chemistry}, year = {2024}, month = {SEP}, type = {Article; Early Access}, abstract = {

Polyethylene is the single largest volume polymer produced globally using Ziegler-type catalysts. Numerous modifications have been reported in search of a better catalyst that can control molecular weight, polydispersity, and branching. In our attempts to identify a suitable imine thiophene-ligated chromium complex, we examined 9 different titanium complexes computationally. The DFT investigations considered barriers for insertion, propagation, and termination by beta-H elimination or chain transfer, and identified N-(4-methoxyphenyl)-2-phenyl-1-(thiophen-2-yl)ethan-1-imine(L9) as the most suitable ligand. Subsequently, L9 was prepared in good yield (70\%) by condensing 2-phenyl-1-(thiophen-2-yl)ethan-1-one with 4-methoxyaniline. Ligand L9 was treated with early transition metal precursors (Ti, Cr, Zr) to generate a homogenous catalyst. The identity of these catalysts was unambiguously ascertained using a combination of NMR, ICP, FT-IR, UV-Vis spectroscopy, and ESI-MS. The performance of L9-ligated titanium complex [Cat.1] was examined in ethylene polymerization using MMAO as a co-catalyst. Insertion of ethylene was tracked using high-pressure NMR experiments and Cat.1 was found to be active in the polymerization. Ethylene polymerization conditions were optimized to obtain high activity and molecular weight polyethylene. The chromium complex [Cat.2] outperformed the Ti and Zr-derived catalysts with the highest TOF of 6294 mol of PE/mol of Cr/h. Cat.2 produced high molecular weight, high-density polyethylene.

}, keywords = {Cr-complexes, DFT, high-density polyethylene, Imine thiophene ligand, Polyethylene}, issn = {1060-1325}, doi = {10.1080/10601325.2024.2409753}, author = {Shaikh, Maulali H. and Ramekar, V. Rohan and Jawoor, Shailaja and Dash, Soumya R. and Birajadar, Rajkumar S. and Pawal, Sandip B. and Thenmani, Nandakumar and Vanka, Kumar and Chikkali, Samir H.} } @article {49648, title = {Development of an in silico platform (TRIPinRNA) for the identification of novel RNA intramolecular triple helices and their validation using biophysical techniques}, journal = {Biochemistry}, volume = {64}, year = {2024}, month = {DEC}, pages = {250-265}, type = {Article}, abstract = {

There are surprisingly few RNA intramolecular triple helices known in the human transcriptome. The structure has been most well-studied as a stability-element at the 3 {\textquoteleft} end of lncRNAs such as MALAT1 and NEAT1, but the intrigue remains whether it is indeed as rare as it is understood to be or just waiting for a closer look from a new vantage point. TRIPinRNA, our Python-based in silico platform, allows for a comprehensive sequence-pattern search for potential triplex formation in the human transcriptome-noncoding as well as coding. Using this tool, we report the putative occurrence of homopyrimidine type (canonical) triple helices as well as heteropurine-pyrimidine strand type (noncanonical) triple helices in the human transcriptome and validate the formation of both types of triplexes using biophysical approaches. We find that the occurrence of triplex structures has a strong correlation with local GC content, which might be influencing their formation. By employing a search that encompasses both canonical and noncanonical triplex structures across the human transcriptome, this study enriches the understanding of RNA biology. Lastly, TRIPinRNA can be utilized in finding triplex structures for any organism with an annotated transcriptome.

}, issn = {0006-2960}, doi = {10.1021/acs.biochem.4c00334}, author = {Rakheja, Isha and Bharti, Vishal and Sahana, S. and Das, Prosad Kumar and Ranjan, Gyan and Kumar, Ajit and Jain, Niyati and Maiti, Souvik} } @article {49086, title = {Diastereoselective synthesis of functionalized spiroindolines via intramolecular ipso-iodocyclization/nucleophile addition cascade reactions of indole-tethered ynones}, journal = {Organic and biomolecular chemistry}, volume = {22}, year = {2024}, month = {MAY }, pages = {3415-3419}, type = {Article}, abstract = {

Herein, we describe a highly diastereoselective approach for synthesizing polyfunctionalized spiroindolines from indolyl-ynones involving an ipso-iodocyclization/nucleophile addition cascade. The developed strategy allows the formation of a spirocyclic core and the installation of two functional groups in a single operation. Also this strategy is accompanied by the generation of two C-C and one C-I bonds and two contiguous stereocenters.

}, issn = {1477-0520}, doi = {10.1039/d4ob00112e}, author = {Bag, Debojyoti and Sawant, Sanghapal D.} } @article {49612, title = {Dietary supplementation of lactococcus lactis subsp. lactis BIONCL17752 on growth performance, and gut microbiota of broiler chickens}, journal = {Probiotics and Antimicrobial Proteins}, year = {2024}, month = {JUN}, type = {Article}, abstract = {

The rapid rise of antimicrobial resistance (AMR) is a global concern, being triggered by the overuse or misuse of antibiotics in poultry farming sector. We evaluated Lactococcus lactis subsp. lactis BIONCL17752 strain, and characterized its probiotic potential to endure hostile gastrointestinal conditions. Genome sequencing analysis revealed probiotics traits, and gene clusters involved in bacteriocins, lactococcin A, and sactipeptides production. The absence of genes for antibiotic resistance, virulence, and biogenic amine production indicates the potential of probiotic strain. The BIONCL17752 strain was explored for antibiotic-free feed supplement for growth promotor in broiler chicken. The feed supplemented with 4 x 109 CFU/kg of probiotic strain, in combination with various concentrations of fructooligosaccharides (FOS) 1.0, 2.5, and 5.0 kg/tonne in starter, grower, and finisher diets, respectively. A significant improvement of body weight 152 to 171 g/bird (p \< 0.05), and a low feed conversion ratio (FCR) of 1.62, was achieved without using synthetic antibiotics for growth promotion. The results of biochemical, hematological, and histological examinations showed normal features, indicating that the treatment had no harmful effects on the bird{\textquoteright}s health. Reduced levels of cholesterol, triglycerides, high-density lipoprotein (HDL), and low-density lipoprotein (LDL) in serum are an indication of the health benefits for the treated birds. Microbial community analysis of fecal samples of poultry birds exhibited a higher abundance of Bacteroidetes, Firmicutes, Proteobacteria, Actinobacteria, and Fusobacteria. Probiotic treatment resulted in reduced Firmicutes and increased Bacteroidetes (F/B ratio) in the broiler{\textquoteright}s gut which highlights the benefits of probiotic dietary supplements. Importantly, the probiotic-fed group exhibited a high abundance of carbohydrate-active enzymes (CAZyme) such as glycoside hydrolases (GH), glycoside transferases (GT), and carbohydrate-binding module (CBM) hydrolases which are essential for the degradation of complex sugar molecules. The probiotic potential of the BIONCL17752 strain contributes to broilers{\textquoteright} health by positively affecting intestinal microbiota, achieving optimal growth, and lowering mortality, demonstrating the economic benefits of probiotic treatment in organic poultry farming.

}, keywords = {Antibiotic growth promotor, Broiler chickens, Functional genome analysis, Growth performance, Gut microbiota, Lactococcus lactis subsp. lactis}, issn = {1867-1306}, doi = {10.1007/s12602-024-10313-4}, author = {Navale, Vishwambar D. and Yadav, Rakeshkumar and Khilari, Ajinkya and Dharne, Mahesh and Shanmugam, Dhanasekaran and Vamkudoth, Koteswara Rao} } @article {49198, title = {Differential cellular communication in tumor immune microenvironment during early and advanced stages of lung adenocarcinoma}, journal = {Molecular Genetics and Genomics}, volume = {299}, year = {2024}, month = {DEC}, pages = {100}, type = {Article}, abstract = {

Heterogeneous behavior of each cell type and their cross-talks in tumor immune microenvironment (TIME) refers to tumor immunological heterogeneity that emerges during tumor progression and represents formidable challenges for effective anti-tumor immune response and promotes drug resistance. To comprehensively elucidate the heterogeneous behavior of individual cell types and their interactions across different stages of tumor development at system level, a computational framework was devised that integrates cell specific data from single-cell RNASeq into networks illustrating interactions among signaling and metabolic response genes within and between cells in TIME. This study identified stage specific novel markers which remodel the cross-talks, thereby facilitating immune stimulation. Particularly, multicellular knockout of metabolic gene APOE (Apolipoprotein E in mast cell, myeloid cell and fibroblast) combined with signaling gene CAV1 (Caveolin1 in endothelial and epithelial cells) resulted in the activation of T-cell mediated signaling pathways. Additionally, this knockout also initiated intervention of cytotoxic gene regulations during tumor immune cell interactions at the early stage of Lung Adenocarcinoma (LUAD). Furthermore, a unique interaction motif from multiple cells emerged significant in regulating the overall immune response at the advanced stage of LUAD. Most significantly, FCER1G (Fc Fragment of IgE Receptor Ig) was identified as the common regulator in activating the anti-tumor immune response at both stages. Predicted markers exhibited significant association with patient overall survival in patient specific dataset. This study uncovers the significance of signaling and metabolic interplay within TIME and discovers important targets to enhance anti-tumor immune response at each stage of tumor development.

}, keywords = {Early and advanced stages of Lung Adenocarcinoma, Immunomodulation, Multicellular communication, Signaling-metabolic cross-talks, Tumor immune microenvironment, Tumor immunological heterogeneity}, issn = {1617-4615}, doi = {10.1007/s00438-024-02193-8}, author = {Shukla, Mudita and Sarkar, Ram Rup} } @article {49222, title = {Direct oxidation of alcohols to carboxylic acids using simple and economical Pd@Glu-HTC catalyst: practical and scalable approach towards biomass based value added chemicals}, journal = {Biomass \& Bioenergy}, volume = {187}, year = {2024}, month = {AUG}, pages = {107290}, type = {Article}, abstract = {

Sustainable catalytic transformation of bio-based alcohols to high value-added fine chemicals is an important topic of research. This work described preparation of simple and economical Pd@Glu-HTC catalyst from biomass derived low cost D-glucose. Hydrothermal carbonization of glucose was carried out in first step to synthesize GluHTC support in a simpler, greener, economical and efficient manner followed by incorporation of palladium metal on surface of the catalyst in second step. The catalyst was characterized using techniques such as Fourier Transform Infrared Spectroscopy (FT-IR), Solid-state Cross-Polarization Magic Angle Spinning Carbon-13 (13C CPMAS), Energy-dispersive X-ray spectroscopy (EDAX), Powder X-ray diffraction (P-XRD), X-ray photoelectron spectroscopy (XPS), Thermogravimetric/Differential Thermal Analyzer (TG-DTA), Field emission scanning electron microscopy (FE-SEM) and High-resolution transmission electron microscopy (HR-TEM). The catalyst was evaluated for direct oxidation of alcohols to yield carboxylic acids and exhibited very good catalytic activity for wider substrate scope. Oxidation of alcohols was carried out using milder base, molecular oxygen and water as a solvent to achieve 92-99 \% excellent yields. The practical utility of current strategy was also studied for gram scale synthesis of bio-based value added industrially important chemicals such as furoic acid (flavouring agent and preservative in industry), 2, 5-furan-dicarboxylic acid (monomer to 100 \% fossil-free, recyclable polymer polyethylene furanoate (PEF), tetrahydro-2-furoic acid (production of many drugs) and vanillin (important product of flavor and fragrance industry). Pd@Glu-HTC catalyst was found to be reusable for four recycles and the catalytic performance was retained without any loss in its activity after four cycles.

}, keywords = {Bio-based chemicals, Carbonaceous catalyst, Carboxylic acid, Oxidation}, issn = {0961-9534}, doi = {10.1016/j.biombioe.2024.107290}, author = {Kirdant, Swapnali P. and Bankar, Shubham R. and Jadhav, Vrushali H.} } @article {49345, title = {Discovery of free glycated amines and glycated urea in diabetic plasma: potential implications in diabetes}, journal = {ACS Omega}, volume = {9}, year = {2024}, month = {MAY }, pages = {24907-24915}, type = {Article}, abstract = {

The role of protein glycation in the pathogenesis of diabetes has been well established. Akin to proteins, free amino acids and other small-molecule amines are also susceptible to glycation in hyperglycemic conditions and may have a role in the pathogenesis of the disease. However, information about glycation of free amino acids and other small-molecule amines is relatively obscure. In the quest to discover small-molecule glycated amines in the plasma, we have synthesized glycated amino acids, glycated creatine, and glycated urea, and by using a high-resolution accurate mass spectrometer, a mass spectral library was developed comprising the precursor and predominant fragment masses of glycated amines. Using this information, we report the discovery of the glycation of free lysine, arginine, and leucine/isoleucine from the plasma of diabetic patients. This has great physiological significance as glycation of these amino acids may create their deficiency and affect vital physiological processes such as protein synthesis, cell signaling, and insulin secretion. Also, these glycated amino acids could serve as potential markers of diabetes and its complications. While other amines, such as creatinine and urea, accumulate in the plasma and act as biomarkers of diabetic nephropathy. For the first time, we report the detection of glycated urea in diabetic plasma, which is confirmed by matching the precursor and fragment masses with the in vitro synthesized glycated urea by using C-12(6) and C-13(6)-glucose. Further, we quantified glycated urea detected in two forms, monoglycated urea (MGU) and diglycated urea (DGU), by a targeted mass spectrometric approach in the plasma of healthy, diabetic, and diabetic nephropathy subjects. Both MGU and DGU showed a positive correlation with clinical parameters, such as blood glucose and HbA1c. Given that urea gets converted to glycated urea in hyperglycemic conditions, it is crucial to quantify MGU and DGU along with the urea for the diagnosis of diabetic nephropathy and study their physiological role in diabetes.

}, issn = {2470-1343}, doi = {10.1021/acsomega.4c01772}, author = {Shaikh, Rashdajabeen Q. and Das, Sancharini and Chaurasiya, Arvindkumar and Ashtamy, Murali G. and Sheikh, Amreen B. and Fernandes, Moneesha and Tiwari, Shalbha and Unnikrishnan, Ambika G. and Kulkarni, Mahesh J.} } @article {49040, title = {Dishevelled2 activates WGEF via its interaction with a unique internal peptide motif of the GEF}, journal = {COMMUNICATIONS BIOLOGY}, volume = {7}, year = {2024}, month = {MAY }, pages = {543}, type = {Article}, abstract = {

The Wnt-planar cell polarity (Wnt-PCP) pathway is crucial in establishing cell polarity during development and tissue homoeostasis. This pathway is found to be dysregulated in many pathological conditions, including cancer and autoimmune disorders. The central event in Wnt-PCP pathway is the activation of Weak-similarity guanine nucleotide exchange factor (WGEF) by the adapter protein Dishevelled (Dvl). The PDZ domain of Dishevelled2 (Dvl2PDZ) binds and activates WGEF by releasing it from its autoinhibitory state. However, the actual Dvl2PDZ binding site of WGEF and the consequent activation mechanism of the GEF have remained elusive. Using biochemical and molecular dynamics studies, we show that a unique {\textquoteleft}{\textquoteleft}internal-PDZ binding motif{\textquoteright}{\textquoteright} (IPM) of WGEF mediates the WGEF-Dvl2PDZ interaction to activate the GEF. The residues at P 2 , P 0 , P -2 and P -3 positions of IPM play an important role in stabilizing the WGEFpep-Dvl2PDZ interaction. Furthermore, MD simulations of modelled Dvl2PDZ-WGEFIPM peptide complexes suggest that WGEF-Dvl2PDZ interaction may differ from the reported Dvl2PDZ-IPM interactions. Additionally, the apo structure of human Dvl2PDZ shows conformational dynamics different from its IPM peptide bound state, suggesting an induced fit mechanism for the Dvl2PDZ-peptide interaction. The current study provides a model for Dvl2 induced activation of WGEF. This study identifies a unique {\textquoteleft}{\textquoteleft}internal-PDZ binding motif{\textquoteright}{\textquoteright} (IPM) of WGEF that mediates its interaction with Dvl2PDZ, leading to the release of GEF from its autoinhibitory state. It further unravels the underlying mutual Dvl2-IPM recognition aspects.

}, doi = {10.1038/s42003-024-06194-6}, author = {Omble, Aishwarya and Mahajan, Shrutika and Bhoite, Ashwini and Kulkarni, Kiran} } @article {49028, title = {Divergent access to polycyclic spiro- and fused-N,O-ketals through Bi(OTf)3-catalyzed [4+2]-annulation of cyclic N-sulfonyl ketimines and alkynols}, journal = {Chemical Communications}, volume = {60}, year = {2024}, month = {JAN}, pages = {1144-1147}, type = {Article}, abstract = {

Bismuth(iii) triflate-catalyzed [4+2]-annulation of cyclic N-sulfonyl ketimines (derived from saccharin) and alkynyl alcohols (4-pentyn-1-ols and 5-hexyn-1-ols) has been reported. This cascade annulation provides a diverse array of polycyclic spiro-and-fused N,O-ketals with excellent substrate scope, good isolated yields, and diastereoselectivities under mild reaction conditions.

}, issn = {1359-7345}, doi = {10.1039/d3cc05599j}, author = {Nakate, Ashwini K. and Kataria, Priyanka and Sambherao, Pooja I. and Krishna, Gamidi Rama and Kontham, Ravindar} } @article {49228, title = {Divergent synthesis of unsymmetrical Bis-heteroaryl ketones via base-promoted cascade reactions of 1,2-alkynedione-derived N-propargylic β-enaminones}, journal = {JOURNAL OF ORGANIC CHEMISTRY}, volume = {89}, year = {2024}, month = {AUG }, pages = {11665-11670}, type = {Journal Article}, keywords = {ASYMMETRIC-SYNTHESIS, heterocycles, intramolecular cyclization, pyrroles}, issn = {0022-3263}, doi = {10.1021/acs.joc.4c01407}, author = {Bag, Debojyoti and Saini, Sheetal and Rathod, Mahesh S. and Sawant, Sanghapal D.} } @article {49337, title = {DNA-mediated formation of phase-separated coacervates of the nucleic acid-binding domain of TAR DNA-binding protein (TDP-43) prevents its amyloid-like misfolding}, journal = {ACS Chemical Neuroscience}, volume = {15}, year = {2024}, month = {OCT }, pages = {4105-4122}, type = {Article}, abstract = {

Sequestration of protein molecules and nucleic acids to stress granules is one of the most promising strategies that cells employ to protect themselves from stress. In vitro, studies suggest that the nucleic acid-binding domain of TDP-43 (TDP-43tRRM) undergoes amyloid-like aggregation to beta-sheet-rich structures in low pH stress. In contrast, we observed that the TDP-43tRRM undergoes complex coacervation in the presence of ssDNA to a dense and light phase, preventing its amyloid-like aggregation. The soluble light phase consists of monomeric native-like TDP-43tRRM. The microscopic data suggest that the dense phase consists of spherical coacervates with limited internal dynamics. We performed multiparametric analysis by employing various biophysical techniques and found that complex coacervation depends on the concentration and ratio of the participating biomolecules and is driven by multivalent interactions. The modulation of these forces due to environmental conditions or disease mutations regulates the extent of coacervation, and the weakening of interactions between TDP-43tRRM and ssDNA leads to amyloid-like aggregation of TDP-43tRRM. Our results highlight a competition among the native state, amyloid-like aggregates, and complex coacervates tuned by various environmental factors. Together, our results illuminate an alternate function of TDP-43tRRM in response to pH stress in the presence of the ssDNA.

}, keywords = {amyloid-likeaggregation, complex coacervation, DNA-protein interactions, Dynamics, pH stress, TDP-43}, issn = {1948-7193}, doi = {10.1021/acschemneuro.4c00117}, author = {Patni, Divya and Patil, Anjali D. and Kirmire, Mona S. and Jha, Anjali and Jha, Santosh Kumar} } @article {49442, title = {Dual modification of tau by pseudophosphorylation and glycation does not enhance amorphous aggregation}, journal = {Cellular Physiology and Biochemistry}, year = {2024}, month = {APR}, type = {Article}, abstract = {

Background/Aims:

\ The neurofibrillary tangles consisting of Tau protein are an important pathology in Alzheimer{\textquoteright}s disease. The paired helical filaments of Tau form most of the NFTs. These PHFs of Tau are found to carry numerous post-translational modifications, which stabilize them and aid in aggregation. The mechanistic function of Tau is to bind and stabilize the axonal microtubules. Hyperphosphorylation of Tau causes it to compromise its physiological function and accumulate in the neurons in the form of aggregates. Such residue-specific phosphorylation has been studied by employing Tau pseudophosphorylation mutants. But in addition to phosphorylation, several other modifications also aid in stabilizing the Tau PHF. Glycation is one such non-enzymatic PTM caused by sugars and their reactive intermediates. In this study, we employed the pseudophosphorylated Tau double mutants (262/404D, 262/396D, and 231/262) for studying their modification by methyl glyoxal, a reactive intermediate of glucose metabolism.\ 

Methods:

\ We studied various biophysical properties like aggregation propensity, Advanced glycation end-product formation, and global conformation of the Tau with dual modifications. Our study includes the use of\ in vitro\ techniques e.g., ThS fluorescence assay, electron microscopy, CD spectroscopy, SDS-PAGE.\ 

Results:

\ The overall result of the study suggest that the MG-induced Tau aggregation is influenced by the residue-specific Tau phosphorylation.\ 

Conclusion:

\ In conclusion, the combinatorial effect of discreet PTMs on Tau function could lead to a better understanding of Tauopathy.

}, doi = {10.33594/000000693}, author = {Chinnathambi, Subashchandrabose and Sonawane, Shweta Kishor and Chandrashekar, Madhura and Chidambaram, Hariharakrishnan and Thulasiram, Shrivatsa and Kulkarni, Mahesh J.} } @article {49119, title = {Durable and stable bifunctional Co3O4-based nanocatalyst for oxygen reduction/evolution reactions}, journal = {ACS Applied Nano Materials}, volume = {7}, year = {2024}, month = {FEB }, pages = {3620-3630}, type = {Article}, abstract = {

The oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) are recognized as the core reaction processes in regenerative energy storage and conversion systems. The design of cost-effective and high-performance bifunctional ORR/OER electrocatalysts (ECs) is very important for their substantial commercialization. Herein, sponge-like Co3O4 nanoparticles anchored on carbon (Sp-Co3O4/C) are successfully fabricated by a facile two-step solvothermal strategy for ORR/OER in an alkaline electrolyte. The Sp-Co3O4/C EC exhibits promising bifunctional ORR/OER activity with ORR onset potential (E onset = 0.88 V vs RHE), half-wave potential (E (1/2) = 0.75 V), limiting current density (j = -6.60 mA cm(-2)), OER onset potential (E-onset = 1.26 V), and OER overpotential for 10\% energy conversion (eta(10) = 0.38 V) in 0.1 M KOH. It demonstrates a significantly lower reversibility index (Delta E = E- j10 - E 1/2 = 0.86 V), comparable to standard Pt/C and RuO2 ECs. The superior ORR/OER performances of Sp-Co3O4/C EC can be ascribed to the synergistic contribution of a high electrochemically active surface area (48.33 m(2) g(-1)), BET surface area (131 m(2) g(-1)), the rich interfacial structure of the crystal facets (111), (220), and (311), and the abundant oxygen vacancies in the sponge-like morphology. Besides the methanol tolerance, accelerated durability and chronoamperometric test established excellent durability and stability in the electrocatalytic operation. This work offers insight into the development of high-performance ORR/OER ECs. [GRAPHICS]

}, keywords = {bifunctional, fuel cell, interface, oxygen evolution, oxygen reduction, Oxygen vacancy, Sp-Co3O4/C, sponge-like morphology}, doi = {10.1021/acsanm.3c04941}, author = {Chutia, Bhugendra and Chetry, Rashmi and Rao, Komateedi N. and Singh, Nittan and Sudarsanam, Putla and Bharali, Pankaj} } @article {49330, title = {Durable polymer composites preparation with oxy-delignified banana fiber for automotive parts: A study on mechanical and thermal properties}, journal = {INDUSTRIAL CROPS AND PRODUCTS}, volume = {222}, year = {2024}, month = {DEC }, type = {Journal Article}, keywords = {Automotive parts, Banana fiber, Oxygen delignification, polypropylene, Twin-screw extruder}, issn = {0926-6690}, doi = {10.1016/j.indcrop.2024.119942}, author = {Mulla, Abdul Mannan and Munagala, Chandan K. and Kesari, Aman K. and Raju, L. Yugender and Nagar, Harsha and Behara, Dilip K. and Aniya, Vineet} } @article {49294, title = {Dynamic cellular responses to gravitational forces: exploring the impact on white blood cell(s)}, journal = {Biomicrofluidics}, volume = {18}, year = {2024}, month = {SEP}, pages = {054112}, type = {Article}, abstract = {

In recent years, the allure of space exploration and human spaceflight has surged, yet the effects of microgravity on the human body remain a significant concern. Immune and red blood cells rely on hematic or lymphatic streams as their primary means of transportation, posing notable challenges under microgravity conditions. This study sheds light on the intricate dynamics of cell behavior when suspended in bio-fluid under varying gravitational forces. Utilizing the dissipative particle dynamics approach, blood and white blood cells were modeled, with gravity applied as an external force along the vertical axis, ranging from 0 to 2 g in parameter sweeps. The results revealed discernible alterations in the cell shape and spatial alignment in response to gravity, quantified through metrics such as elongation and deformation indices, pitch angle, and normalized center of mass. Statistical analysis using the Mann-Whitney U test underscored clear distinctions between microgravity (\<1 g) and hypergravity (\>1 g) samples compared to normal gravity (1 g). Furthermore, the examination of forces exerted on the solid, including drag, shear stress, and solid forces, unveiled a reduction in the magnitude as the gravitational force increased. Additional analysis through dimensionless numbers unveiled the dominance of capillary and gravitational forces, which impacted cell velocity, leading to closer proximity to the wall and heightened viscous interaction with surrounding fluid particles. These interactions prompted shape alterations and reduced white blood cell area while increasing red blood cells. This study represents an effort in comprehending the effects of gravity on blood cells, offering insights into the intricate interplay between cellular dynamics and gravitational forces.

}, doi = {10.1063/5.0216617}, author = {Murali, Anirudh and Sarkar, Ram Rup} } @article {49584, title = {DABCO dicationic ionic solid supported polymer (DDIS@PS) mediated synthesis of diverse 2-amino-4H-chromenes and xanthenes: a cascade Knoevenagel-Michael approach}, journal = {New Journal of Chemistry}, volume = {49}, year = {2025}, month = {FEB}, pages = {3644-3653}, type = {Article}, abstract = {

This work documented the synthesis of diverse bioactive polysubstituted 2-amino-4H-chromenes using a DABCO dicationic ionic solid (DDIS) supported on Merrifield resin (DDIS@PS) as a catalyst. The catalyst is characterized by FT-IR, SEM-EDX, and TGA analysis. The resulting PS contains supported DABCO units with free tertiary nitrogen functionality on their external surface. The catalyst effectively catalyzed cascade Knoevenagel-Michael addition reactions of various aldehydes and active methylene compounds (malononitrile and phenyl sulfonyl acetonitrile) with dimedone, yielding good to excellent results in water or ethanol at room temperature or 78 degrees C. The time required for the reaction of phenyl sulfonyl malononitrile is comparatively very high compared to malononitrile. The synthesis of bis-dimedone derivatives and 1,8-dioxo-octahydro-xanthenes was also achieved in both solvents at RT and 78 degrees C, with high yields. The catalyst demonstrated greater efficiency and maintained its activity over at least five cycles.

}, issn = {1144-0546}, doi = {10.1039/d4nj04366a}, author = {Rajmane, Archana and Patil, Nita and Patil, Anuradha and Kamble, Sumit and Kumbhar, Arjun} } @article {49630, title = {[DBUH][HSO4]-catalyzed solvent-free synthesis of 1,5-benzodiazepine derivatives: bioevaluation and in silico molecular docking study}, journal = {Current Organic Chemistry}, volume = {29}, year = {2025}, month = {JAN}, pages = {226-237}, type = {Article}, abstract = {

Here, we report the solvent-free one-pot multicomponent synthesis of 4-substituted-1,5-benzodiazepine derivatives from O-phenylenediamine, aromatic aldehydes, and dimedone using [DBUH][HSO4] as a catalyst in excellent yields. This process was carried out in search of a reusable, easily accessible, affordable, and efficient catalyst. 1,5-Benzodiazepines demonstrate a new family of good inhibitors with potent anti-mycobacterial properties. The most promising compounds in the present series are 4c, 4i, and 4l which showed excellent activity and inhibited the growth of both MTB H37Ra and M. bovis BCG strains with lower MICs. The most active compounds were further studied for their cytotoxicity against cell lines MCF-7, A549, HCT116, and THP-1 by MTT assays and the compounds were found to be non-toxic. The fact that none of these compounds work against either Gram-positive or Gram-negative bacteria suggests that they are only effective against MTB. The in silico docking of the molecules against mycobacterial enoyl reductase, InhA enzyme could provide well-clustered solutions and have given valuable insights into the thermodynamic elements governing the binding affinities. The findings of this investigation unmistakably point to the discovery of extremely specific and selective MTB inhibitors, which can now be investigated further in search of possible anti-tubercular drugs.

}, keywords = {1, 5-benzodiazepine, Antitubercular activity, Molecular docking, multicomponent reactions, [DBUH][HSO4]}, issn = {1385-2728}, doi = {10.2174/0113852728315680240815095102}, author = {Subhedar, Dnyaneshwar D. and Shaikh, Mubarak H. and Nagargoje, Amol A. and Sarkar, Dhiman and Khedkar, Vijay M. and Shingate, Bapurao B.} } @article {49870, title = {Deciphering the comprehensive microbiome of glacier-fed Ganges and functional aspects: implications for one health}, journal = {Microbiology Spectrum}, volume = {13}, year = {2025}, month = {AUG}, type = {Article}, abstract = {

Glacier-fed rivers are significant ecological components of the river catchments, yet their microbial diversity and the associated antimicrobial potential remain underexplored. The Ganges is a glacier-fed river of immense cultural, religious, and ecological significance that supports over 400 million people downstream, providing essential water for agriculture, industry, and daily use. Despite its importance, the microbial community composition and antimicrobial potential, across its relatively pristine origin, remain largely underexplored. One possible explanation for this could be the lower microbial load in the upstream glacier-fed region, which likely results in a reduced DNA yield, insufficient for whole-metagenome sequencing, in contrast to the more biologically diverse and nutrient-rich lower reaches. In this study, we developed an efficient DNA extraction and amplification method using low-input DNA to sequence the microbiome from sediments of the glacier-fed Ganges River in pre-monsoon and post-monsoon over 2 years. Taxonomic and functional diversity of bacterial and viral (phage) communities were analyzed, together with the seasonal variations in their composition. Significant differences in microbial communities were observed in response to seasonal shifts (P \< 0.05). During the dry season, Proteobacteria and Actinobacteria were predominant, while Bacteroidetes and Firmicutes were abundant post-monsoon (P \< 0.05). The microbiome harbors potential for the biosynthesis of streptomycin, phenylpropanoid, penicillin, and cephalosporins. Bacteriophages from Podoviridae, Myoviridae, and Siphoviridae showed lytic potential against putrefying and pathogenic bacteria. This first comprehensive study on the glacier-fed Ganges River highlights significant seasonal shifts in microbial diversity. The initial insights into the functional profile of the bacterial and phage diversity offer opportunities to explore various natural compounds and enzymes to tackle antimicrobial resistance under the one-health canopy.

}, keywords = {Bacteriophages, glacier-fed-Ganges, Microbiome, Secondary metabolites, special properties}, doi = {10.1128/spectrum.01720-24}, author = {Samson, Rachel and Kumar, Shubham and Dastager, Syed and Khairnar, Krishna and Dharne, Mahesh} } @article {49587, title = {Deciphering the intricate mechanisms behind the selective oxidation of methane to C1 and C2 oxygenates over FeAu/γ-Al2O3 catalysts}, journal = {Chemical Engineering Journal}, volume = {512}, year = {2025}, month = {MAY}, pages = {162510}, type = {Article}, abstract = {

In this work, we demonstrate an eco-benign synthesis protocol for preparing gold nanoparticles and the role of the strong interaction between gold nanoparticles and iron oxide in FeAu/gamma-Al2O3 catalysts that render it an anionic (Au delta-) character while tailoring them in a smaller size. The multifunctional FeAu/gamma-Al2O3 catalyst selectively produces ethanol (95 \% selectivity, similar to 240 mu mol(-1) cat) at a mild temperature of 75 degrees C without the addition of co-reactants during liquid phase methane oxidation with molecular oxygen. Conversely, Au/gamma-Al2O3 and Fe/gamma-Al2O3 catalysts exhibited high selectivity for CH3OH and HCHO. A high dispersion accompanied by strong electronic interaction between the Au delta{\textendash}FeOx, as corroborated by diverse techniques, enables methane activation across the interface and coupling on the gold nanoparticles, which are responsible for the markedly improved formation of ethanol. Furthermore, in situ DRIFTS studies and DFT investigations point to a reaction mechanism of coupling of CH2OH and CH3 intermediates as the most likely route for ethanol formation.

}, keywords = {Anionic gold catalysts, Au-FeOx synergism, C-H bond activation, Ethanol, Methane oxidation, Methanol}, issn = {1385-8947}, doi = {10.1016/j.cej.2025.162510}, author = {Prabu, Marimuthu and Manikandan, Marimuthu and Rengam, B. Sathya Sai and Ramakrishnan, Archana and Raja, Abhishekram and Urkude, Rajashri R. and Ghosh, Biplab and Varghese, Jithin John and Raja, Thirumalaiswamy} } @article {49973, title = {Deciphering the role of metabolites and phytohormones in plant resilience to drought and herbivory}, journal = {Plant Stress}, volume = {15}, year = {2025}, month = {MAR}, pages = {100737}, type = {Article}, abstract = {

Climate change is expected to result in increased variability in precipitation and more frequent outbreaks of insect pests. Thus, it is important to understand how plant-environment interactions are affected by both abiotic and biotic stresses. Water is essential for plant growth, development and interactions with other organisms, including insects. This review synthesizes current studies on the impact of drought and herbivore defense mechanisms and associated metabolic changes in plants. Severe drought can enhance plant tolerance to herbivores by promoting escape strategies whereas mild or intermittent drought may benefit insects by increasing nutrient availability. We discuss how plants adjust their metabolism to mitigate the effects of combined stresses. We further highlight the role of hormonal signaling pathways, such as\ abscisic acid,\ jasmonic acid, salicylic acid and ethylene in coordinating plant responses. Research on metabolic changes accompanying hormonal crosstalk involved in managing multiple stresses is still emerging. The available evidence suggests that the outcome of drought and herbivory varies depending on factors such as stress intensity, duration, plant-herbivore species, and insect-feeding guilds. We propose open questions and anticipate further advances in molecular understanding of plant resilience to combined stresses such as drought and herbivory in the near future.

}, doi = {https://doi.org/10.1016/j.stress.2025.100737}, author = {Sahu, Monika and Giri, Ashok P.} } @article {49774, title = {Decoding the relationship between alzheimer{\textquoteright}s disease and type-2 diabetes via the protein aggregation prism}, journal = {ACS Chemical Neuroscience}, volume = {16}, year = {2025}, month = {AUG }, pages = {3003-3019}, type = {Article}, abstract = {

Alzheimer{\textquoteright}s disease (AD) and type-2 diabetes (T2D) are two fatal human diseases and have been linked to the aberrant aggregation of two distinct peptides, amyloid-beta (A beta) and human islet amyloid polypeptide (hIAPP), respectively. These two peptide aggregates, even with distal deposition sites (brain and pancreas), act as mutual beneficiaries. We here unveiled the crosstalk in a self-consistent fashion using atomistic simulations by comparing the kinetics and thermodynamics of self- and cross-aggregations of A beta(42) and hIAPP and their modulations by preformed fibrillar templates. Templates (specifically hIAPP) generally accelerate aggregation, alter the relative order of aggregation rates (cross-aggregation \> A beta self-aggregation \> hIAPP self-aggregation for nontemplated and hIAPP self-aggregation \> cross-aggregation \> A beta self-aggregation for templated), and flip the mutual impact (hIAPP aggravates A beta aggregation in nontemplated and the reverse in templated). Higher instances of breaking larger aggregates and longer residence times of smaller aggregates decelerate aggregation, whereas interpeptide electrostatics (universal) and hydrogen bonds (templated) assist it. However, the equilibrium aggregability pattern contradicts kinetic rank-ordering, as A beta displays a higher aggregability than hIAPP, templates increase aggregability for both peptides, and A beta{\textquoteright}s self-aggregability supersedes cross-aggregability, which further surpasses hIAPP{\textquoteright}s self-aggregability. The equilibrium ensembles encompass polymorphic, nonfibrillar oligomers having substantially reduced alpha-helicity and slight beta-propensity, with both parallel and antiparallel interpeptide orientations, primarily stabilized by electrostatics. A higher equilibrium aggregability means a greater helix-breaking capacity, a bias toward parallel orientation, and a lesser structural polymorphism. Water expulsion from peptide surroundings and distortion of water tetrahedrality prove that aggregation follows the liquid-liquid phase separation (LLPS) model.

}, keywords = {amylin, Amyloid-beta, liquid-liquidphase separation, Oligomer, self vs cross-aggregation, unseeded vs seeded aggregation}, issn = {1948-7193}, doi = {10.1021/acschemneuro.5c00357}, author = {Tammara, Vaishnavi and Das, Atanu} } @article {49802, title = {Defect-rich CoFe-alloy with engineered carbon support for high-performance rechargeable Zn-air batteries}, journal = {Small}, volume = {21}, year = {2025}, month = {SEP}, type = {Article}, abstract = {

Defect-rich CoFe-alloy with engineered carbon support is synthesized as a bifunctional cathode, coupled with a modified electrode fabrication technique, for rechargeable zinc-air batteries (RZABs). The CoFe(2:1)/N-rGCNT-catalyst is synthesized by annealing graphene oxide (GO), cobalt and iron acetate, and melamine, leading to the in situ formation of CoFe alloy-encapsulated CNTs. This resulted in a unique layer-separated Fe-rich skin@CoFe alloy decorated nitrogen-doped graphene (NGr) with CoFe-encapsulated CNTs. The interplay of line defects, enhanced conductivity, and electronic modulation underpins electrocatalyst{\textquoteright}s performance. Electrochemical analysis revealed an onset potential of 955 mV vs RHE, a half-wave potential of 835 mV vs RHE for oxygen reduction reaction (ORR) and an overpotential of 340 mV for oxygen evolution reaction (OER), yielding a Delta E of 0.73 V, comparable to the reported catalysts. The 3D X-ray microtomography simulations suggest improved air permeability of CoFe(2:1)/N-rGCNT facilitates easier gas diffusion, contributing in better device performance. The RZAB with CoFe(2:1)/N-rGCNT-cathode exhibited a peak power density of 171.3 mW cm(-)2, surpassing 140.8 mW cm(-)2 obtained from a cell based on Pt/C-cathode. The Co/N-rGCNT-based battery achieved a stable discharge profile at 10 mA cm(-)2 with a specific capacity of 650 mAh g(-)(1)Zn, and in rechargeable mode, achieved 140 h of high-rate charge-discharge cycling capability.

}, keywords = {3D tomography, N-doping, alloy encapsulated structure, device demonstration, grain boundaries, oxygen reduction and evolution reactions, rechargeable zinc-air battery}, issn = {1613-6810}, doi = {10.1002/smll.202505342}, author = {Kharabe, Geeta Pandurang and Barik, Sidharth and Torris, Arun and Maria, Anit and Kumar, Yogesh and Kurungot, Sreekumar} } @article {49806, title = {Degradation of aniline blue dye in aqueous solution using ozonation as advanced oxidation process: optimization and mechanism}, journal = {Journal of the Indian Chemical Society}, volume = {102}, year = {2025}, month = {JUN}, pages = {101742}, type = {Article}, abstract = {

Aniline blue dye is widely used in various fields, including textile dyeing, biotechnological processes, and analytical chemistry research. However, its release into the environment without proper treatment can have serious adverse effects on human health and the ecosystem, emphasizing the need for effective management and remediation strategies. A limited number of studies are available in the literature employing advanced oxidation processes (AOPs) for the mineralization of aniline blue dye. Therefore, the present work explores ozonation as one of the AOPs to study the degradation aniline blue dye in aqueous solution. The experimental parameters like initial dye concentration, inlet ozone dose and initial dye solution pH were optimized in order to maximize aniline blue dye degradation efficiency. The direct and indirect degradation pathways were analyzed using tbutanol as a radical scavenger. The maximum degradation efficiency of 81.1 \% was achieved at optimal experimental conditions of initial dye concentration of 250 mg/L, inlet ozone dose of 18g/h and initial dye solution pH 11 after 30 min of ozonation. The complete colour removal was observed after 15 min of ozonation at the optimized experimental conditions. The presence of radical scavenger t-butanol had no impact on colour removal efficiency indicating direct ozone molecule mechanism. However, COD removal efficiency was decreased with the addition of radical scavenger t-butanol suggesting indirect hydroxyl radical based mechanism. The experimental results suggested that ozonation is an effective and promising method for the degradation of aniline blue dye in aqueous solution, showcasing significant potential for its application in wastewater treatment.

}, keywords = {Aniline blue dye, Degradation mechanism, Ozonation}, issn = {0019-4522}, doi = {10.1016/j.jics.2025.101742}, author = {Bhawsar, Aastha and Bhutada, Dinesh and Ghuge, Santosh} } @article {49421, title = {Depolymerization of waste polycarbonates to value-added products}, journal = {ChemSusChem}, volume = {18}, year = {2025}, month = {JAN}, type = {Article}, abstract = {

Additive free aminolysis method developed for the depolymerization/upcycling of polycarbonates. We report here chemical recycling of polycarbonate under ambient conditions to get its monomer bisphenol A, monoaminocarbamate and biscarbamates in 1 : 2 : 1 ratio respectively. By employing the secondary amine as the aminating reagent, facilitates the depolymerization to work under additive/catalyst free conditions. The developed method deals with depolymerization of waste polycarbonates and works even with late-stage amine derivatives such as amoxapine and desloratadine which are drugs molecules known to treat neurotic disorders and allergies respectively. The reaction can be scaled up and works with similar efficacy which depicts the efficiency of the depolymerization of wasteend-of-life polycarbonate plastic waste. The biscarbamate and bisphenol-A was further subjected for the post functionalization to obtain amides and phenol in good yields. Developed additive/catalyst free aminolysis of waste polycarbonates to carbamates and monomer BPA at ambient conditions. Variety of secondary amines were screened including the late stage amine derivatives like amoxapine and desloratadine which delivered the expected products successfully. Later the developed methodology was even applied for the different end-of-life polycarbonates with the secondary amine and achieved the depolymerization without any obstacle. Further carried out the scale up reaction and derivatization of carbamates and BPA to amide and phenol synthesis. image

}, keywords = {Aminolysis, carbamates, depolymerization, End-of-life, Polycarbonate}, issn = {1864-5631}, doi = {10.1002/cssc.202400756}, author = {Padhi, Ganeshdev and Pansare, Vaibhav Ramachandra and Bajpai, Priyam and Krishna, Gamidi Rama and Vanka, Kumar and Barsu, Nagaraju} } @article {49484, title = {Design and synthesis of C-α-D-mannopyranoside linked mesoporous silica nanoparticles}, journal = {Journal of Chemical Sciences}, volume = {137}, year = {2025}, month = {MAR }, pages = {21}, type = {Article}, abstract = {

Mannose functionalized mesoporous silica nanoparticles (MSNs) offer a promising approach for developing more targeted, effective, and safer cancer therapies. For many of the applications, immobilization of carbohydrates like mannose onto MSNs is a crucial aspect, and in most cases, mannose moieties are connected through O-glycosidic linkages that are susceptible to acidic/enzymatic hydrolysis. To generate a stable mannose-functionalized MSN, we designed a novel C(14)-alpha-mannosylated tetradeca-1-yne. The key steps involved in the synthesis of C-mannosylated alkyne are C1-alkynylation of tri-O-acetyl-D-glucal with 1-trimethylsilyl-tetradec-1-yne, followed by stereoselective dihydroxylation and the isomerization of the internal triple bond to a terminal position. This mannose ligand was then immobilized onto azidopropyl-functionalized SBA-15 through the Cu(I)-catalyzed azide-alkyne click (CuAAC) reaction. Various physical techniques such as low-angle powder XRD, N-2 adsorption isotherms (BET), Fourier transform infrared (FTIR), high-resolution transmission electron microscopy (HRTEM), field emission scanning electron microscopy (FE-SEM), and thermogravimetric analysis (TGA) have been employed to characterize this C-mannosyl SBA-15 silica matrix. We evaluated the binding ability of C-mannosyl SBA-15 nanoparticles by using fluorescein-labelled Con-A as a target protein.

}, keywords = {C-mannoside, Click reaction, mannose specific proteins, Mesoporous silica nanoparticles, Zipper reaction}, issn = {0974-3626}, doi = {10.1007/s12039-024-02338-7}, author = {Nechooli, Hemanth K. and Ramtenki, Vilas and Kumar, Chepuri V. Suneel and Prasad, V. B. L. and Ramana, V. Chepuri} } @article {49611, title = {Design and synthesis of PtPdNiCoMn high-entropy alloy electrocatalyst for enhanced alkaline hydrogen evolution reaction: a theoretically supported predictive design approach}, journal = {Advanced Functional Materials}, volume = {35}, year = {2025}, month = {APR}, type = {Article}, abstract = {

Electrocatalytic hydrogen generation requires a cutting-edge, multifunctional electrocatalyst with abundant active sites to drive multielectron transfer reactions. High entropy alloys (HEA) are complex five or more-element alloy systems with high configurational entropy which makes them unique materials for next-generation electrocatalysts. Here, in this work, based on new screening guidelines for catalyst selections that combine density-functional theory calculated Gibbs formation-enthalpy with bond length and electronegativity variance, a novel HEA electrocatalyst consisting of five elements, namely, Pt, Pd, Ni, Co, and Mn is designed. By simple room temperature electrodeposition, the designed catalyst is prepared and its hydrogen evolution reaction (HER) is explored and validated through experimental and theoretical approaches. The HEA demonstrated a superior HER activity with an overpotential of 22.6 mV at -10 mA cm-2 which outperforms Pt/C commercial catalyst. No evident degradation of the material is detected even after 100 hours of continuous operation under high current density. Moreover, the HEA has shown exceptional performance in harsh electrolyte conditions such as in simulated seawater and actual seawater. Remarkably, the density-functional theory calculated small Gibbs formation-enthalpy (approximate to 0 eV) compared to Pt/C places the new HEA near the apex of Trasatti{\textquoteright}s model of Volcano plot, which is also suggestive of superior HER activity.

}, keywords = {DFT, electrocatalysts, Electronic Structure, HER, high-entropy alloys}, issn = {1616-301X}, doi = {10.1002/adfm.202418644}, author = {Chandran, M. Athira and Dutta, Pritha and Singh, Prashant and Singh, Ashutosh K. and Prasad, Bhagavatula L. V.} } @article {49945, title = {Design, fabrication and comprehensive testing of biodegradable 3D printable hybrid polymer airway splints}, journal = {Journal of Materials Chemistry B}, volume = {13}, year = {2025}, month = {AUG }, pages = {10249-10266}, type = {Article}, abstract = {

The trachea plays a critical role in respiration and airway protection but is susceptible to damage from pathological conditions such as stenosis, fistula, obstruction, and malacia. While existing treatment options are useful, they often have limitations, driving the need for innovative alternatives. This study introduces a novel approach using 3D printing technology to create hybrid degradable tracheal splints made of pectin-g-polycaprolactone (pec-g-PCL). We synthesized and characterized various compositions of pec-g-PCL to assess their physicochemical properties and tested their suitability for 3D printing. The resulting materials demonstrated the potential for use as tracheal splints. Using CAD software, we created two distinct designs, which were then fabricated according to those specifications. Micro-computed tomography (micro-CT) imaging revealed splint porosities ranging from 80\% to 90\%, highlighting their intricate internal microarchitecture. Design verification was conducted through numerical simulations, based on finite element modeling (FEM), to evaluate mechanical properties and computational fluid dynamics (CFD) for assessing the airflow dynamics of the fabricated tracheal splints. Degradation studies indicated that the 3D-printed scaffolds exhibited approximately 30\% degradation over a period of 35 days. In vitro, biocompatibility assessments confirmed the scaffold{\textquoteright}s compatibility with biological systems. These findings demonstrate the potential of pec-g-PCL-based tracheal splints as a promising solution to overcome limitations in current treatments. This research paves the way for advanced biomaterials that could revolutionize patient care by offering more effective solutions for managing tracheal disorders.

}, issn = {2050-750X}, doi = {10.1039/d5tb00891c}, author = {Naik, Sonali S. and Vongsvivut, Jitraporn and Dekiwadia, Chaitali and Abraham, Amanda N. and Dutta, Naba K. and Choudhury, Namita Roy and Nair, Kiran Sukumaran} } @article {49699, title = {Desymmetrization of myo-inositol}, journal = {Carbohydrate Research}, volume = {553}, year = {2025}, month = {JUL}, pages = {109505}, type = {Article}, abstract = {

Chemistry and biology of phosphoinositols have been intensely investigated areas of research over the last 4-5 decades due to their involvement in cellular signal transduction pathways. Efficient laboratory synthesis of enantiomeric derivatives of inositols was a central issue since they were required for the delineation of the myo-inositol cycle as well as for the total synthesis of polyol based natural products and their derivatives. This essentially meant the development of competent methods for the desymmetrization of myo-inositol leading to the preparation of enantiomeric O-substituted derivatives of myo-inositol. This was approached by: the classical resolution methods involving separable diastereomers, the chiral pool synthesis, enzyme catalysis, asymmetric catalysis and preferential crystallization of enantiomers in a racemic conglomerate. This review summarizes results obtained in author{\textquoteright}s laboratory, as well as those reported in the literature on attempts at desymmetrization of myo-inositol.

}, keywords = {Conglomerate, Crystallization, Cyclitol, Enantiomers, Inositol, Lipid}, issn = {0008-6215}, doi = {10.1016/j.carres.2025.109505}, author = {Patil, Nivedita T. and Patil, Madhuri T. and Gonnade, Rajesh G. and Shashidhar, Mysore S.} } @article {49601, title = {A detailed study on heat of reaction and heat rate determination of nitrobenzene hydrogenation to aniline reaction using power compensation reaction calorimeter}, journal = {Process Safety Progress}, volume = {44}, year = {2025}, month = {MAR}, pages = {132-141}, type = {Article}, abstract = {

The present study reports experimental heat of reaction and heat rate data of nitrobenzene hydrogenation to aniline reaction with process parameter variation. A high-pressure isothermal power compensation reaction calorimeter was used for this work. A systematic and step-by-step procedure is also reported to determine the heat of reaction and heat rate for a highly exothermic reaction. The sensitivity of experimental molar heat of reaction (kJ/mol) and evolved heat rate (W) values for nitrobenzene hydrogenation reaction was analyzed for various important process parameters, such as temperature, pressure, substrate quantity, solvent quantity, catalyst quantity, RPM, and hydrogen feed rate. Nitrobenzene hydrogenation reactions were conducted using ethanol as solvent and 5\% Pd/C as a catalyst with 55-65 degrees C temperature and 7-9 Bar absolute pressure range. More than 99.99\% conversion of nitrobenzene to aniline was obtained, and no other by-products were found. The average experimental nitrobenzene hydrogenation heat of reaction of 21 different experiments was found to be -581.87 kJ/mol, and the maximum heat rate during the nitrobenzene hydrogenation reaction was found to be 16.16 W for experiments using 10 gm of nitrobenzene in solvent.

}, keywords = {heat of reaction, heat rate, Hydrogenation, nitrobenzene, power compensation, reaction calorimeter}, issn = {1066-8527}, doi = {10.1002/prs.12663}, author = {Kumar, Rajendra and Mane, Pradip R. and Shingote, Savita K. and Mali, Nilesh A.} } @article {49860, title = {Detection and variant characterization of lumpy skin disease virus from dairy cattle in India}, journal = {Virus Evolution}, volume = {11}, year = {2025}, month = {DEC}, pages = {veaf090}, type = {Article}, abstract = {

The spread of a severe and often fatal form of lumpy skin disease (LSD) in cattle and water buffaloes has caused widespread mortality and morbidity of these animals in India. To track and understand the genetic changes occurring in the virus and to enable routine surveillance of the virus, multiplexed polymerase chain reaction (PCR) and sequencing methods were developed and validated in this study. Multiplexed nested PCR for LSD virus (LSDV) detection was optimized using skin lesion swabs and nasal samples collected from symptomatic and asymptomatic animals. For genotyping, overlapping PCRs to amplify the entire LSDV genome were developed and tested on field samples collected from the Maharashtra and Odisha states of India. Analysis of LSDV genomes from 41 field samples collected in 2022 and 2023 revealed the presence of highly conserved novel mutations. Phylogenetic analysis shows that a distinct genotype of LSDV has spread across India, which warrants genomic surveillance of the virus in the coming years to track the evolution and transmission of the virus. The non-invasive sample collection, detection, and genotyping methods described in this study can facilitate large-scale surveillance of LSDV in dairy animals.

}, keywords = {genotyping by sequencing, lumpy skin disease, multiplexed nested PCR, Oxford Nanopore technology, virus surveillance}, doi = {10.1093/ve/veaf090}, author = {Bajpai, Manali and Khilari, Ajinkya and Likhitkar, Bhagyashree and Musale, Pankaj and Jadhav, Santoshkumar and Dhanikachalam, Velu and Kakramkar, Payal and Bhave, Kaustubh and Swaminathan, Marimuthu and Joshi, Sachin and Shanmugam, Dhanasekaran} } @article {49716, title = {Development and assessment of implant material sustainability in synthesized AV fistula assisting device}, journal = {Materials Research Express}, volume = {12}, year = {2025}, month = {JUL }, pages = {075402}, type = {Article}, abstract = {

Arteriovenous fistula (AVF) failure remains a significant challenge in the treatment of end-stage renal disease, leading to increased morbidity and economic burden to the patients. The availability of effective devices to address AVF is still very limited globally. In view of the high failure rate of AVF during hemodialysis, development and selection of most appropriate material for AVF device is a test for the researcher. In the present research work, the mechanical and biocompatibility tests have been conducted on the implant grade silicon materials selected to develop the device before it is subjected to animal trials. The AVF assisting device is fabricated and a custom-designed in-vitro model is developed to replicate the human anatomical surroundings. The tensile strength and the elongation of the selected implant-grade silicon in the fabricated device are tested using a universal testing machine; also, the surface structure and the chemical composition are tested using scanning electron microscopy (SEM) and Fourier transform infrared spectroscopy (FTIR) respectively. The hydrophilicity and long-term performance are analyzed using a water absorption test. The biocompatibility and cytotoxicity of the material and fabricated device are determined using cell viability assay. It is observed that the silicone material used in the AVF assisting device shows strong mechanical integrity, optimum structural stability, biocompatibility and is non-cytotoxic to mammalian cell line. Thus, it can be concluded that the implant-grade silicone material is a potential candidate for the design and development of AVF assisting device due to its observed sustainability and biocompatibility.

}, keywords = {arteriovenous fistula (AVF) failure, AV fistula assisting device, hemodialysis, material characterization}, doi = {10.1088/2053-1591/ade5f0}, author = {Raut, Abhijeet and Uddanwadikar, V. R. and Padole, P. M. and Ookalkar, D. and Kanekar, Jugal} } @article {50009, title = {Development of multiplex PCR assay for detection of mycotoxigenic Fusarium species contamination in stored maize grains, India}, journal = {The Microbe}, volume = {6}, year = {2025}, month = {MAR}, pages = {100240}, type = {Article}, abstract = {

This investigation aimed to improve the detection of key mycotoxigenic\ Fusarium\ species to address agricultural\ biosecurity\ and food safety threats in stored maize\ grains\ in India. We developed a multiplex polymerase chain reaction (mPCR) assay for the selective detection of\ Fusarium\ species producing\ mycotoxin,\ fumonisin\ B1\ (FB1),\ zearalenone\ (ZEA), and\ deoxynivalenol\ (DON) using their biosynthetic pathway genes viz., FUM1, FUM13, PKS4, PKS13 and TRI13, TRI7, respectively. The mPCR assay demonstrated a limit of detection (LOD) ranging from 1 {\texttimes} 103\ and 1 {\texttimes} 102\ spores/g maize grain in both naturally contaminated and\ Fusarium\ spores spiked samples, respectively. Maize grain samples were also evaluated for the assessment of mycotoxigenic\ Fusarium\ species contamination by mPCR which resulted in A total of 53 maize grain samples (75 \%) positive for\ mycotoxinchemotypes\ upon mPCR analysis. Among these, 40 sample tested positive for FB1, 39 for ZEA and 25 for DON. The levels of contamination ranged from 4 to 6456 {\textmu}g/kg for FB1, 30{\textendash}2192 {\textmu}g/kg for ZEA and 5{\textendash}1713 {\textmu}g/kg for DON as determined by high-performance liquid chromatography (HPLC). Furthermore, the developed mPCR results exhibited a significant correlation (\>95 \%) with HPLC data confirming this assays reliability. This finding infers developed mPCR assay is an expeditious, cost-effective, sensitive and selective tool for detecting toxigenic\ Fusarium\ species. This method can play a crucial role in assessing food safety and public health, particularly in regions where maize contamination by mycotoxins is a significant concern.

}, doi = {https://doi.org/10.1016/j.microb.2025.100240}, author = {Navale, Vishwambar Digambar and Vamkudoth, Koteswara Rao} } @article {49462, title = {Development of new N -{4-[(7-Chloro-5-methylpyrrolo[2,1-f ] [1,2,4]triazin-4-yl)oxy]-3-fluorophenyl}benzenesulfonamide analogues: exploring anticancer potential through MerTK inhibition}, journal = {Synlett}, volume = {36}, year = {2025}, month = {MAR}, pages = {522-530}, type = {Article}, abstract = {

Mer proto-oncogene tyrosine-protein kinase (MerTK), a part of the TAM (TYRO3, AXL, and MerTK) family, is directly correlated with metastasis and various types of cancers. The inhibition of this receptor is a promising strategy for more-effective chemotherapy. Considering the pharmacophoric features of the active domain of MerTK and the structural characteristics of the investigational drug BMS794833, we designed five new N -{4-[(7-chloro-5-methylpyrrolo[2,1- f ][1,2,4]triazin-4-yl)oxy]-3-fluorophenyl}benzenesulfonamide analogues. In cytotoxicity studies, one of the analogues displayed a significantly higher cytotoxicity than cisplatin. It showed IC50 values of 2.09, 1.96, and 3.08 mu M against A549, MCF-7, and MDA-MB-231 cancer cell lines, respectively. In drug metabolism and pharmacokinetic studies, it was the most stable analogue and displayed a moderate MerTK inhibitory potential. Molecular-docking studies were performed to corroborate the MerTK inhibition, and the same analogue achieved the most significant docking score (-12.33 kcal/mol). Docking interactions demonstrated that the imine and amine group of the 3-chloropyridine moiety of BMS794833 formed hydrogen bonds with the main chain of the ATP pocket residue Met674, while the oxygen atoms of the 4-oxo-1,4-dihydropyridine-3-carboxamide moiety established hydrogen bonds with the Lys619 and Asp741 amino acid residues of the allosteric pocket of MerTK protein. These promising results provide evidence that the N -{4-[(7-chloro-5-methylpyrrolo[2,1- f ][1,2,4]triazin-4-yl)oxy]-3-fluorophenyl}benzenesulfonamide pharmacophore can give potential insights into the development of new MerTK inhibitors.

}, keywords = {cancer chemotherapeutics, kinase inhibitors, metabolic studies, pyrrolotriazines, sulfonamides}, issn = {0936-5214}, doi = {10.1055/a-2360-6586}, author = {Sathe, Balaji Dashrath and Meenakshi, Meenakshi and Murti, Yogesh and Mane, Madhav Shivaji and Pandey, Sarvesh Kumar and Mahajan, Shriya and Rawat, Pramod and Kandhari, Harsimrat and Goel, Kapil Kumar and Dwivedi, Ashish Ranjan and Rathod, S. V.} } @article {49714, title = {Development of novel ssDNA aptamers for detection of receptor-binding domain of SARS-COV-2}, journal = {ACS Omega}, volume = {10}, year = {2025}, month = {JUN }, pages = {23981-23992}, type = {Article}, abstract = {

The highly virulent and transmissible SARS-CoV-2 causes COVID-19 and poses a global public health threat. Herein cloned, expressed, and the molecular weight of the receptor-binding domain (RBD) of the SARS-CoV-2 gene encoding protein was confirmed by SDS-PAGE electrophoresis and Western blot analysis. The pivotal aim is to develop single-stranded DNA (ssDNA) aptamers for the rapid detection of SARS-COV-2 infections in humans. In this investigation, a library of nine novel ssDNA aptamers was developed by several rounds of systematic evolution of ligands by an exponential enrichment approach and assessed by an enzyme-linked aptamer assay for binding affinity against RBD antigen (Ag). An in vitro assay resulted in a varied colorimetric signal that depends on the nature of aptamer. Quantitative determination of AptRBD3, AptRBD6, and AptRBD8 aptamers exhibited excellent binding affinity against Ag in the range of 5-10 ng/mL. The putative AptRBD3, AptRBD6, and AptRBD8 aptamers were converted into peptide sequences and docked against RBD, exhibiting good binding energy of -6.8, -6.3, and -7.1 kcal/mol respectively, which were recorded. Furthermore, docking studies of ssDNA aptamers were performed using HDOCK web server to ascertain the binding mechanism and docking score perceived as -389.74, -404.28, and -390.37. Despite this, we engineered a high-affinity AptRBD3.3 aptamer that formed a single and bulged loop, which improved binding affinity, resulted in a docking score of -361.56, and exhibited sensitivity at 4 ng of Ag of SARS-CoV-2. Moreover, computational modeling of AptRBD3.3 revealed an intriguing significant binding affinity with the RBD mutant SARS-CoV-2 S-UK variant (PDB ID: 7EDG) with a docking score of -350.21. In conclusion, the AptRBD3.3 aptamer can be used for the development of lateral flow device and electrochemical sensors for rapid, low-cost, and accurate detection of COVID-19 infection in humans for point of care diagnostics.

}, issn = {2470-1343}, doi = {10.1021/acsomega.4c03580}, author = {Auti, Amogh and Yadav, Pranay and Bodkhe, Rahul and Bhandari, Yogesh and Varma, Sanjana and Chaudhari, Bhushan and Rahi, Shraddha and Ghormade, Vandana and Vamkudoth, Koteswara Rao} } @article {50011, title = {Development of reversed-phase HPLC method for purity assessment of aryl porphyrins and their metal complexes}, journal = {SSC Plus}, volume = {8}, year = {2025}, month = {MAY}, pages = {e70058}, type = {Article}, abstract = {

A gradient reversed-phase HPLC method was developed for in-process monitoring of the formation of aryl porphyrins and their corresponding metallo-aryl porphyrins. The method also proved effective for determining their quantitative purity. Optimal results achieving proper peak shape and separation of peaks in the chromatogram were obtained using C8 column and gradient of acetic acid-water and acetonitrile. The detector wavelength was selected for simultaneous detection of starting materials and products for in-process analysis for conversion of aryl aldehydes to corresponding tetraaryl porphyrins at 254 nm and metallo-aryl porphyrins formation from tetraaryl porphyrin at 413 nm, respectively; while the purity of products could be determined at 413 nm. The developed method is efficient, versatile, accurate, and easy to carry out and could serve as a handy tool for the reaction monitoring and determination of purity in the processes development of synthetic porphyrins and metalloporphyrins.

}, doi = {https://doi.org/10.1002/sscp.70058}, author = {Ujagare, Ashish Mohan and Uzagare, Matthew C. and Ghogare, Bhausaheb N. and Gupta, Lokesh Kumar and Wadgaonkar, Prakash P. and Patil, Vishwanath R. and Donde, Kamini J.} } @article {49674, title = {Development of six-membered saturated cyclic diaminocarbenes in main-group chemistry}, journal = {Dalton Transactions}, volume = {54}, year = {2025}, month = {JUN}, pages = {9113-9124}, type = {Review}, abstract = {

In recent years, there has been a remarkable surge in the utilization of saturated N-heterocyclic carbenes (NHCs) as ligands in main group chemistry. While the field has predominantly focused on five-membered NHCs and cyclic alkyl(amino) carbene (CAAC) ligands, the investigation of six-membered NHCs (6-NHCs) has only just begun. Despite possessing higher nucleophilicity than their five-membered counterparts, 6-NHCs have been less explored due to their lack of structural rigidity. This feature article aims to highlight recent developments in 6-NHCs in only main group chemistry. Exciting new studies have demonstrated the activation of B-H bonds in HBpin, ring expansion from a six-membered to a seven-membered ring under ambient conditions, and the stabilization of transient units {\textquoteleft}{\textquoteleft}H-B 00000000 00000000 00000000 00000000 11111111 00000000 11111111 00000000 00000000 00000000 O{\textquoteright}{\textquoteright} and {\textquoteleft}{\textquoteleft}(OH)BO{\textquoteright}{\textquoteright}, among other intriguing phenomena. A major focus of this review is on synthetic approaches for 6-NHC-stabilized main-group compounds and their unusual properties, as revealed by spectroscopic and crystallographic data. While the chemistry of 6-NHCs is still in its nascent stage, the findings presented in this feature article underscore the need for its exploration and further investigation. Furthermore, this review provides valuable insights into effective synthetic methods for creating new 6-NHCmain group (B, Al, Si, P, Zn, etc.) complexes, along with mechanistic explanations for some of these reactions. These advances hold great promise for the future development of this exciting and rapidly evolving field of N-heterocyclic carbene chemistry.

}, issn = {1477-9226}, doi = {10.1039/d5dt00648a}, author = {Kundu, Gargi and Sen, Sakya S.} } @article {49687, title = {Diamondoid all-carbon porous aromatic framework host for lithium-sulfur batteries}, journal = {Small}, volume = {21}, year = {2025}, month = {JUN}, pages = {2500388}, type = {Article}, abstract = {

Lithium-sulfur batteries (LSBs) hold incredible potential as next-generation energy storage systems. However, practical applications of LSBs are significantly hindered by several critical challenges. For the first time, scalable all-carbon porous 3D polymers (3DPs) that do not contain heteroatoms or functional groups and do not require post-functionalization are investigated as hosts in lithium-sulfur batteries, demonstrating enhanced cycling stability and overall battery performance. The pyrene-containing 3DP exhibits 75\% capacity retention after 600 cycles at 1 C and 52\% capacity retention after 1300 cycles at 0.2 C, better than phenyl comprising 3DP. Furthermore, even at higher sulfur loading (4.1 mg cm(-2)) with an electrolyte/sulfur ratio of 5 mu L mg(-1), pyrene 3DP displayed a high capacity of 600 mA h g(-1) and stable performance over 250 cycles with negligible capacity fade. The defined pore structure of 3DPs prevents the migration of polysulfides through physical confinement and the large pi -clouds of 3DPs interact with the negative charge-bearing polysulfides generated in charge-discharge cycles through anion-pi interaction. In this way, The design ensures that the host 3DPs interact with neutral sulfur and anionic polysulfides, resulting in an excellent performance.

}, keywords = {3D polymers, Batteries, Li-Sulfur battery, porous materials, pyrene}, issn = {1613-6810}, doi = {10.1002/smll.202500388}, author = {Kumar, Viksit and Javaregowda, Bharathkumar H. and Devasia, George and Narayanan, Aswini and Krishnamurty, Sailaja and Krishnamoorthy, Kothandam and Babu, Sukumaran Santhosh} } @article {49799, title = {Diastereoselective synthesis of cyclic and spirocyclic quaternary carbons via iron-catalyzed ring contraction of cyclic ketones: a formal synthesis of perhydrohistrionicotoxin}, journal = {Organic Letters}, volume = {27}, year = {2025}, month = {AUG }, pages = {8798-8803}, type = {Article}, abstract = {

The iron-catalyzed hydrogen atom transfer (HAT)-initiated Dowd-Beckwith rearrangement presents a new approach for synthesizing cyclic and spirocyclic quaternary carbons from readily available beta-keto esters and cyclic diketones with high yields. This reaction proceeds in a stereocontrolled manner, enabling the formation of synthetically valuable cyclic ketones with two contiguous stereocenters, including quaternary centers. This transformation introduces an innovative bond disconnection strategy for ring-contraction reactions. Additionally, a short formal synthesis of perhydrohistrionicotoxin was efficiently achieved using this methodology.

}, issn = {1523-7060}, doi = {10.1021/acs.orglett.5c02888}, author = {Survase, Vijayanand U. and Rokade, Avinash D. and Handore, Kishor L.} } @article {49846, title = {Diboron reagents in modern reduction chemistry: a versatile tool for reduction of various functional groups}, journal = {Advanced Synthesis \& Catalysis}, volume = {367}, year = {2025}, month = {OCT}, type = {Review}, abstract = {

Reduction of various organic functionality including aldehyde, ketone, nitro, imine, and alkyne has gained noteworthy attention due to its vast application of products in organic transformation reactions. To attempt hydrogenation several approaches have been reported by using molecular hydrogen as a reducing source. Besides, this diboron (tetrahydroxy diboron, bispinacolato diboron, neoglycolato diboron) has shown a promising and alternative approach for the reduction of the reducible functional group without using any molecular hydrogen. The ligand-free reduction approach of commercially available diboron reduces the organic compound by using water or organic solvent and metal salt making it an attractive protocol in the recent era of reduction as well as hydrogenation. Herein, we provide an extensive and collective overview of the diboron-mediated reduction approach of various organic compounds.

}, keywords = {diboron, H2, H2O/MeOH, Metal, reduction}, issn = {1615-4150}, doi = {10.1002/adsc.70066}, author = {Gavit, Amit Vinayak and Darandale, Nutan Rajendra and Surange, Sarthak Baburao and Sawant, Dinesh Nanaji} } @article {49613, title = {Discovery and biological evaluation of nitrofuranyl-pyrazolopyrimidine hybrid conjugates as potent antimicrobial agents targeting Staphylococcus aureus and methicillin-resistant S. aureus}, journal = {RSC Medicinal Chemistry}, volume = {16}, year = {2025}, month = {MAR}, pages = {1304-1328}, type = {Article}, abstract = {

Nitrofuran and pyrazolopyrimidine-based compounds possess a broad antimicrobial spectrum including Gram-positive and Gram-negative bacteria. In the present work, a series of conjugates of these scaffolds was synthesized and evaluated for antimicrobial activity against Staphylococcus aureus and methicillin-resistant S. aureus (MRSA). Many compounds showed MIC values of \<= 2 mu g ml-1, with compound 35 demonstrating excellent activity (MICs: 0.7 and 0.15 mu g ml-1 against S. aureus and MRSA, respectively) and safety up to 50 mu g ml-1 in HepG2 cells. Compound 35 also exhibited no hemolytic activity, biofilm eradication, and effectiveness against efflux-pump-overexpressing strains (NorA, TetK, MsrA) without resistance development. It showed synergistic effects with vancomycin (S. aureus) and rifampicin (MRSA). Mechanistic studies revealed that compound 35 exhibits good membrane-targeting abilities, as evidenced by DAPI/PI staining and scanning electron microscopy (SEM). In an intracellular model, it reduced bacterial load efficiently in both S. aureus and MRSA strains. With a strong in vitro profile, compound 35 demonstrated favorable oral pharmacokinetics at 30 mg kg-1 and potent in vivo anti-MRSA activity, highlighting its potential against antibiotic-resistant infections.

}, doi = {10.1039/d4md00826j}, author = {Saini, Sapna and Reddy, G. Lakshma and Gangwar, Anjali and Kour, Harpreet and Nadre, Gajanan G. and Pandian, Ramajayan and Pal, Sunny and Nandi, Utpal and Sharma, Rashmi and Sawant, Sanghapal D.} } @article {49561, title = {Divergent access to α-carbonyl-α'-vinyl sulfoxonium ylides and polysubstituted furans from β-ketosulfoxonium ylides and ynone-esters}, journal = {Journal of Organic Chemistry}, volume = {90}, year = {2025}, month = {APR}, pages = {6186-6207}, type = {Article}, abstract = {

Here, we describe the synthesis of novel alpha-carbonyl-alpha {\textquoteleft}-vinyl sulfoxonium ylides under ambient, catalyst-free, and additive-free conditions, demonstrating broad substrate scope and scalability using beta-ketosulfoxonium ylides and alpha-ynone-esters. Furthermore, these ylides serve as versatile intermediates for the synthesis of highly substituted furans via Br \& oslash;nsted acid (p-TsOH) catalysis at 130 degrees C. This approach offers key advantages, including wide substrate compatibility, divergent product formation from common precursors, gram-scale feasibility, and good to excellent yields.

}, issn = {0022-3263}, doi = {10.1021/acs.joc.5c00245}, author = {Ingale, Sudhir R. and Sahu, Manas Ranjan and Borade, Balasaheb R. and Gamidi, Rama Krishna and Kontham, Ravindar} } @article {49873, title = {Divergent synthesis of 3-formylpyrazolo[1,5-a]pyrimidines and methylene-bridged bis(pyrazolo[1,5-a]pyrimidines) using DMSO as a single carbon synthon}, journal = {Organic \& Biomolecular Chemistry}, volume = {23}, year = {2025}, month = {AUG }, pages = {7566-7570}, type = {Article}, abstract = {

A divergent approach has been explored for synthesizing 3-formylpyrazolo[1,5-a]pyrimidines and methylene-bridged bis(pyrazolo[1,5-a]pyrimidines) using DMSO as a C1 synthon. A library of 3-formylpyrazolo[1,5-a]pyrimidines and methylene-bridged bis(pyrazolo[1,5-a]pyrimidines) has been synthesized using CuOAc and AcOH, respectively. The reaction progressed through a radical pathway. The usefulness of 3-formylpyrazolo[1,5-a]pyrimidines in synthesizing a zaleplon derivative has been demonstrated.

}, issn = {1477-0520}, doi = {10.1039/d5ob01042j}, author = {Sikdar, Papiya and Das, Sourav and Saini, Sheetal and Sawant, Sanghapal D. and Bagdi, Avik Kumar} } @article {50012, title = {DLP 3D printing and characterization of PEEK-acrylate composite biomaterials for hip-joint implants}, journal = {Obrabotka metallov - Metal Working and Material Science}, volume = {27}, year = {2025}, month = {JAN}, pages = {172-191}, type = {Article}, abstract = {

Introduction.\ Hip joint replacement is considered the most complex and critically important orthopedic surgical procedure compared to knee and shoulder joint replacements. Over the past few decades, there has been significant advancement in hip joint replacement technology, and various biomaterials have been substantially improved. An increasing number of hip joint replacement surgeries are now successful, assisting individuals in regaining normal daily activity and work capacity comparable to their pre-fracture state. However, the need for revision surgery, specifically for implant replacement, is still observed in active patients several years following the initial operation. This underscores the need to develop durable biomaterials and customized hip joint implants to reduce implant wear and the risk of dislocation. This research study explores a novel PEEK-in-acrylate composite biomaterial with varied weight percentages of PEEK (0 \%, 5 \%, and 10 \%) in an acrylate-based matrix. Tests were conducted to determine its properties, biocompatibility, and 3D printability. Based on the developed material, pins (in accordance with the ASTM standard) were fabricated using 3D printing for subsequent wear rate studies. The potential use of the developed composite materials for hip-joint applications was also thoroughly investigated.\ The purpose of this study\ is to develop and investigate a new PEEK in Acrylate composite biomaterial with varied weight percentages of PEEK (0 \%, 5 \%, and 10 \%) in an acrylate-based matrix. The research includes an assessment of the material{\textquoteright}s properties, biocompatibility, and 3D printability. Using digital light processing (DLP) 3D printing technology at room temperature, pins (in accordance with the ASTM standard) were fabricated. An experimental study of dry sliding wear resistance was conducted on the resulting samples to determine the effect of PEEK weight fraction on the wear rate and frictional performance against an SS 316 steel disk. Scanning electron microscopy (SEM) and Energy-dispersive X-ray spectroscopy (EDS) were used to analyze the surface structure and element distribution within the material.\ The Methods of Investigation.\ Digital Light Processing (DLP) 3D Printing technique was used to 3D Print the ASTM pins and Acetabular liner with different weight fraction of PEEK in acrylate. Dry sliding wear tests were carried out using a pin-on-disk tribometer. During testing, the disk rotation speed and the normal load on the pin were varied. The studies were designed to determine the influence of input parameters on the wear rate. A total of nine experiments were conducted for each PEEK weight fraction, with a sliding distance of 4 km per experiment. The load ranged from 20 to 100 N, and the sliding speed varied from 450 to 750 rpm. Surface structure and element distribution were analyzed by Energy-dispersive X-ray spectroscopy (EDS) and Scanning electron microscopy (SEM).\ Result and Discussion.\ Current study demonstrates the advantages of varying the weight fraction of PEEK in Acrylate for DLP-fabricated biomaterials. Analysis of the SEM, EDS, and wear testing results indicated that the composite with 10 wt \% PEEK in Acrylate exhibited superior microstructural integrity, elemental homogeneity, and significantly improved wear resistance. The 10 wt \% PEEK in Acrylate composite, fabricated via DLP 3D printing, is suitable for biomedical implant and healthcare applications

}, keywords = {3D printing, Biomaterials, FDM, implant, PLA, print orientation, wear behavior}, doi = {10.17212/1994-6309-2025-27.1-172-191}, author = {Dama, Yogiraj and Jogi, Bhagwan and Pawade, Raju and Pal, Shibam and Gaikwad, Yogesh} } @article {49695, title = {Dopant and exfoliation induced simultaneous modification of charge density and C--C coupling sites for efficient CO2 photoreduction to ethylene}, journal = {Angewandte Chemie-International Edition}, volume = {64}, year = {2025}, month = {JUL}, pages = {e202423471}, type = {Article}, abstract = {

The photochemical conversion of CO2 into C2+ products has emerged as an attractive method for synthesizing valuable chemicals and fuels using abundant solar energy. However, the challenge lies in enhancing the efficiency and selectivity of C2+ product formation. In this study, we employed a heteroatom doping strategy to optimize the photocatalytic parameters and achieve excellent efficiency and selectivity in the photocatalytic CO2 reduction to C2+ product formation. Our experimental analysis revealed that the local electronic structure of the catalyst, modified by In-doping, enables enhanced efficiency. Additionally, the incorporation of Cu facilitates the coupling of C1 intermediates, resulting in excellent selectivity towards C2+ products. The CO2 reduction performance is further enhanced through exfoliation, which increases the exposure of active sites and extends the charge carrier lifetime by reducing the charge diffusion length. We report that the rate of formation of C2H4 reached 54.3 mu molh(-1)g(-1) with an outstanding selectivity of 91\% over the exfoliated CuIn-doped AgBiP2S6 catalyst. By elucidating the role of heteroatom doping and exfoliation in enhancing both the efficiency and selectivity of C2+ product formation, our study contributes to advancing the development of sustainable and efficient photocatalytic CO2 conversion technologies.

}, keywords = {C \& horbar, C coupling, CO2 reduction, Doping, Exfoliation, Photocatalysis}, doi = {10.1002/anie.202423471}, author = {Das, Kousik and Chakraborty, Subhajit and Kediya, Siddhi and Singh, Ashutosh Kumar and Das, Risov and Mondal, Soumi and Riyaz, Mohd and Goud, Devender and Dutta, Nilutpal and Vinod, Chathakudath P. and Peter, Sebastian C.} } @article {49614, title = {Double anchoring squaraine dye with triazatruxene amine donor for dye-sensitized solar cells: sequential cosensitization for panchromatic light-harvesting}, journal = {Journal of Photochemistry and Photobiology A-Chemistry}, volume = {462}, year = {2025}, month = {MAY}, pages = {116229}, type = {Article}, abstract = {

Dyes are firmly bound to a semiconducting TiO2 film using carboxylic acid anchoring groups for an efficient electron transfer from the excited state of dye to the conduction band (CB) of TiO2. Strong dye binding can be accomplished with multi-anchoring dye designs to improve photophysical characteristics, including high extinction coefficients, panchromatic absorption, post-sensitization modifications, and dark current suppression, besides enhancing the stability of the dye-TiO2 interface. Herein, a novel KV2D dye with double squaraine acceptor and double carboxylic acid anchoring groups is designed to achieve a high extinction coefficient (epsilon, 3.57 x 105M-1cm-1) and robust binding to the TiO2 film for an effective electron transfer. We systematically changed the amount of coadsorbent chenodeoxycholic acid (CDCA) to control the aggregation of dyes on the TiO2 surface that improves the power conversion efficiency (PCE, eta) for the devices based on the doubleanchoring KV2D. Out of these devices, KV2D: CDCA (1:10) based cell exhibited the best PCE of 5.26\% with VOC of 754 mV, JSC of 10.41 mA/cm2, and ff of 67\%. The sequential cosensitization studies were carried out with a far-red active dye to find the effect of the strong binding of the sensitizer to the TiO2 film. Interestingly, when di-anchoring, KV2D was sensitized first for 12 h and then sequentially cosensitized with far-red absorbing SQS4 for 5 h to achieve a PCE of 5.0\% with VOC of 697 mV, JSC of 10.23 mA/cm2, and ff of 70\% with panchromatic spectral response in IPCE upto 730 nm giving higher photocurrent generation.

}, keywords = {aggregation of dyes, Bulky donor unit, Double acceptor dye, Dye-sensitized solar cells, self-assembly of dye, squaraine dyes, triazatruxene}, issn = {1010-6030}, doi = {10.1016/j.jphotochem.2024.116229}, author = {Ingole, Kiran Balaso and Siby, Jesna and Pandya, Rinu and Vanka, Kumar and Krishnamoorthy, Kothandam and Nithyanandhan, Jayaraj} } @article {49978, title = {Double-encapsulated controlled release system for the staged delivery of a growth stimulant and herbicide}, journal = {ACS Agricultural Science \& Technology}, volume = {5}, year = {2025}, month = {APR}, pages = {1047{\textendash}1056}, type = {Article}, abstract = {

Weed control remains a critical challenge in agriculture, especially with parasitic weeds such as Orobanche spp.,\ Striga\ spp., and\ Cuscuta\ spp., which significantly reduce crop yield. Although herbicides are effective against common weeds, they are less effective against parasitic weeds due to their unique germination mechanisms and close association with host plants. Growth regulators can stimulate the germination of parasitic weeds (suicidal germination) in the absence of host plants, providing a potential opportunity for controlling parasitic weeds, especially\ Striga\ sps. We report here a double-encapsulated staged delivery system, wherein herbicide (atrazine) is encapsulated in the inner polyurea shell and a growth stimulant (Gibberellic acid, GA3) in the outer alginate matrix. In vitro release study conducted in an aqueous medium showed that the time required for 50\% release of atrazine from this double-encapsulated system is 96 h against 3 h for GA3. The quick release of GA3, followed by a slow and sustained release of atrazine, is expected to first induce the germination of parasitic weed seeds using GA3 and subsequently exterminate them upon exposure to atrazine. Interpretation of release data using the Weibull model led to the conclusion that the release of atrazine and GA3 is primarily governed by Fickian diffusion. Soil breakthrough profile shows that double encapsulation of atrazine helps to control the overleaching of atrazine into the soil.

}, doi = {https://doi.org/10.1021/acsagscitech.4c00784}, author = {Aher, Yogeshwar P. and Adhikari, Benu and Shukla, Ravi and Marimuthu, S. and Shanmuganathan, Kadhiravan} } @article {49964, title = {Dual agonist/antagonist modulation of α9-containing nicotinic acetylcholine receptors by 2-ammoniumethyl ethers of stilbenol and stilbenol analogues}, journal = {Journal of Medicinal Chemistry}, volume = {68}, year = {2025}, month = {DEC }, pages = {26099-26120}, type = {Article}, abstract = {

2-(Cyclohexyldimethylammoniumethyl)ether of 4-stilbenol (2), and its styryl-modified analogues 21 and 22, were identified as lead compounds from a series targeting human alpha 9 alpha 10, alpha 9, and alpha 7 nicotinic acetylcholine receptors (nAChRs). Compounds 2 and 21 exhibited potent, and subtype-selective modulation of alpha 9-containing receptors, with low nanomolar IC50 values and dual agonist/antagonist activity in a concentration-dependent manner. In contrast, compound 22 acted as a selective, pure antagonist. Molecular dynamics (MD) simulations of compound 21 supported a concentration-dependent allosteric mechanism, with orthosteric binding at low concentrations and vestibular site interaction at higher levels. In a human monocytic cell line, all three compounds inhibited ATP-induced IL-1 beta release at nanomolar concentrations. These findings identify alpha 9 alpha 10-selective ligands as promising scaffolds for the development of nonopioid analgesics and immunomodulators, with favorable selectivity over alpha 7 nAChRs to minimize CNS-related side effects.

}, issn = {0022-2623}, doi = {10.1021/acs.jmedchem.5c02173}, author = {Giraudo, Alessandro and Tae, Han-Shen and Hung, Andrew and Richter, Katrin and Shivankar, Bhavana and Armano, Edoardo and Grau, Veronika and Pallavicini, Marco and Adams, David J. and Bolchi, Cristiano} } @article {49970, title = {Dual inhibition of AXL and MER kinase: scope for lung and breast cancer therapeutics}, journal = {Bioorganic Chemistry}, volume = {164}, year = {2025}, month = {SEP}, pages = {108824}, type = {Article}, abstract = {

Cancer cells use multiple survival pathways for continuous proliferation, survival, and growth. Recent anticancer drug discovery commonly focuses on a single target that maintains key cancer cell survival mechanisms, where typically, this is a cellular enzyme that inhibits DNA replication, inducing cell damage and apoptosis. Since drugs that act on a single target may be more susceptible to the development of resistance, the search for polypharmacotherapeutics is becoming increasingly popular to defeat drug-resistant cancer cells. Receptor tyrosine kinases (RTKs) family members, AXL and MER, have been identified as important cancer targets and found to be overexpressed and associated with various forms of cancers, such as lung and breast cancers. This review has focused on the dual inhibition of AXL and MER kinases as a strategy for treating lung and breast cancer. The roles of these two kinases in non-small cell lung cancer (NSCLC) are such that dual inhibition would be therapeutically complementary, with MER inhibition more fully blocking tumor growth while AXL inhibition encourages chemosensitivity. Hence, treatment strategies targeting both of these RTKs may be more effective and beneficial than singly targeted agents, and a dual AXL/MER inhibitor is a potential therapy for NSCLC along with breast cancer. This review highlights the preclinical and clinical development of dual AXL and MER kinase inhibitors as lung and breast cancer treatments and the prospects for their future progression.

}, keywords = {AXL, Breast cancer, Cancer therapy, MER, Multi-kinase inhibitors, NSCLC targeted therapy}, issn = {0045-2068}, doi = {10.1016/j.bioorg.2025.108824}, author = {Sathe, Balaji Dashrath and Kumari, Pratibha and Kumar, Hemant and Mane, Madhav Shivaji and Mudududdla, Ramesh and Baell, Jonathan and Kumar, Roshan and Singh, Shareen and Pawar, D. K. and Kommi, Damodara N. and Bushi, Ganesh and Pathak, Prateek and Dwivedi, Ashish R.} } @article {49950, title = {Dual-functional LaFeO3 perovskites via auto-combustion and hydrothermal methods for gas sensing and photocatalytic dye degradation}, journal = {Inorganic Chemistry Communications}, volume = {182}, year = {2025}, month = {DEC}, pages = {115493}, type = {Article}, abstract = {

Integrated environmental remediation is increasingly focused on the development of multifunctional materials capable of simultaneous detection of toxic gases and wastewater treatment. Present study aims to develop dual-functional LaFeO3 perovskites for gas sensing and photocatalytic dye degradation. The nanocrystalline powders of LaFeO3 were synthesized via two distinct methods; auto-combustion (A-LFO) and hydrothermal (H-LFO). Numerous characterization techniques (e.g. XRD, SEM, EDAX, BET, TEM, and XPS) were utilized in order to study the phase, morphology, surface area and elemental composition of A-LFO and H-LFO samples. Both samples were systematically evaluated for their potential in the gas sensing and photocatalytic degradation of malachite green (MG). In results, A-LFO exhibited superior performance in both applications, compared to the H-LFO. It shows similar to 90 \% sensitivity for the acetone (500 ppm) at the operating temperature of 275 degrees C and achieved similar to 78 \% degradation efficiency for malachite green (MG) dye (5 ppm) within 2 h irradiation of natural sunlight. Although, H-LFO presented comparatively lower performance, both materials demonstrated good selectivity, and stability highlighting their promise as a dual-functional environmental remediation agent. By exploring the performance of the synthesized materials in these dual applications, this research established a relationship between synthesis methods, material properties, and overall performance in environmental and industrial applications, by offering a sustainable and efficient solution to complex pollution challenges.

}, keywords = {Dye degradation, Gas sensing, LaFeO3, Malachite Green, Perovskites}, issn = {1387-7003}, doi = {10.1016/j.inoche.2025.115493}, author = {Patil, Suraj S. and Shinde, Kiran P. and Patil, Abhijeet P. and Abbas, Muhammad Aoun and Nadargi, Jyoti D. and Mujawar, Sarfraj H. and Mulla, Imtiaz S. and Kim, K. B. and Suryavanshi, Sharad S.} } @article {49884, title = {Dynamic signature of the thermodynamic transition in a novel mean field system}, journal = {Journal of Chemical Physics}, volume = {163}, year = {2025}, month = {AUG }, pages = {084510}, type = {Article}, abstract = {

Understanding the connection between thermodynamics and dynamics in glass-forming liquids remains a central challenge in condensed matter physics. In this study, we investigate a novel model system that enables a continuous crossover from a standard three dimensional liquid to a fully connected mean field like system by introducing pseudo neighbors. These pseudo neighbors enhance the effective connectivity of the system without altering its local structure. While their presence slows down the dynamics, they influence thermodynamic properties even more significantly. In particular, the configurational entropy obtained via thermodynamic integration vanishes at a temperature much higher than the temperature where the dynamics begin to slow down, leading to a clear breakdown of the Adam-Gibbs relation. To uncover a possible dynamical signature of this thermodynamic transition, we analyze bond breakage dynamics. Unlike real-real bonds, which decay similarly in both the parent Kob-Andersen model and its mean field variant, real-pseudo bonds exhibit long lived, persistent behavior with strong temperature dependence. These bonds do not fully decay over time, leading to a finite saturation value of the bond breakage correlation function. Remarkably, we show that the number of surviving pseudo bonds can be analytically estimated and correlates directly with the thermodynamic transition temperature T-K. We propose a phenomenological relation between T-K and the number of surviving pseudo-bonds, establishing a novel link between thermodynamic and dynamic observables. Our results suggest that these persistent pseudo bonds serve as a robust dynamical signature of the thermodynamic transition, and the system might have properties analogous to those of randomly bonded ultrastable glasses.

}, issn = {0021-9606}, doi = {10.1063/5.0283034}, author = {Anwar, Ehtesham and Nandi, Ujjwal Kumar and Patel, Palak and Kumawat, Sanket and Maitra Bhattacharyya, Sarika} } @article {49838, title = {Dynamic structure of the lipid bilayer and its modulation by small molecules}, journal = {Journal of Physical Chemistry B}, volume = {129}, year = {2025}, month = {AUG}, pages = {8639-8640}, type = {Editorial Material}, issn = {1520-6106}, doi = {10.1021/acs.jpcb.5c04373}, author = {Sengupta, Durba and Huster, Daniel} } @article {49843, title = {D-A-D based NIR and visible homodimeric squaraine dyes for dye-sensitized solar cells: Modulation of excitonic coupling}, journal = {Journal of Photochemistry and Photobiology A-Chemistry}, volume = {473}, year = {2026}, month = {APR }, pages = {116874}, type = {Article}, abstract = {

Dye-TiO2 interface plays a crucial role in the overall performance of dye-sensitized solar cells. Anchoring groups help to bind the dye on TiO2 and inject the electrons to the conduction band of TiO2. In this work, a series of homodimeric NIR squaraine dyes C6NIR, C10NIR, and visible squaraine dyes C6VIS, C10VIS are designed and synthesised. These dimeric dyes are covalently connected by decyl or hexyl units between the nonanchoring side of their monomeric unit. Optical spectroscopy in solution and on TiO2 surface indicates that the excitonic coupling between the dyes can be modulated. All the dimeric dyes showed better photovoltaic performance than their corresponding monomeric dyes. The dyes showed device performance SQ1 (1.28\%) \< C6NIR (2.26\%) \< C10NIR (2.79\%) and AK2 (3.59\%) \< C6VIS (4.34\%) \< C10VIS (5.28\%) respectively. The dimeric dyes showed better light harvesting efficiency and better passivation of the TiO2 surface. It helps to enhance the device{\textquoteright}s overall performance by improving the photocurrent and open circuit voltage. The decyl-linked dimeric dyes showed better performance among this set of dyes and C10NIR dyes showed V-oc of 614 mV, J(sc) of 7.08 mA/cm(2), and ff of 64.2\%. and C10VIS showed V-oc of 724 mV, J(sc) of 10.74 mA/cm(2), and ff of 67.9\%.

}, keywords = {charge recombination, Dye aggregation, Dye-sensitized solar cells, Dye-TiO2 interface, squaraine dyes, surface passivation}, issn = {1010-6030}, doi = {10.1016/j.jphotochem.2025.116874}, author = {Siby, Jesna and Nithyanandhan, Jayaraj} } @article {50057, title = {Direct conversion of methane to formic acid over Au-Fe-NaZSM-5 at ambient pressure using H2O2}, journal = {Catalysis Science \& Technology}, volume = {16}, year = {2026}, month = {MAR}, pages = {1797-1805}, type = {Article}, abstract = {

Direct conversion of methane to value-added products is a long-standing challenge. This report presents the one-step conversion of methane to oxygenates using H2O2 as an oxidant over an Au and Fe supported on NaZSM-5 (0.1Au0.1FeNZ) catalyst, which produces 4264 mu mol of oxygenates with 89\% selectivity toward formic acid at 10 bar and 60 degrees C within 30 min in a batch process. The catalyst also produces 26.5 mu mol of oxygenates with 70\% selectivity for formic acid at atmospheric pressure and 80 degrees C in a continuous flow process over 9 h of reaction time, making it the first report of such a process. The synergistic interaction of Au and Fe, with the crucial role of Na ions in the zeolite framework in driving the reaction, is revealed through various characterization tools like TEM, XPS, and XAS. Theoretical studies elucidate the active sites responsible for lowering the activation barrier for the crucial C-H activation step. Thus, the catalyst enables the conversion of methane into formic acid with high activity and selectivity, offering new possibilities for harnessing this potent greenhouse gas under process-friendly conditions that were previously unexplored.

}, issn = {2044-4753}, doi = {10.1039/d5cy01422k}, author = {Kumar, Pawan and Ahangar, Iqra and Kesarwani, Srishti and Urkude, Rajashri and Patil, Nita A. R. and Niphadkar, Prashant and Bokade, Vijay V. and Haider, M. Ali and Vinod, C. P.} } @article {49782, title = {Direct synthesis of phosphine-phosphite ligand and its implication in asymmetric hydrogenation of functionalized olefins}, journal = {Chemistryselect}, volume = {11}, year = {2026}, month = {FEB }, pages = {e07548}, type = {Article}, abstract = {

Phosphine-phosphite (P-OP) ligands constitute a privileged class of chiral ligands in asymmetric catalysis owing to their modular structures and tunable steric and electronic properties. Herein, we report a direct, one-pot, synthesis of a new flexible P-OP ligand (L) derived from BINOL-PCl and its in situ complexation with rhodium (Rh) for catalytic evaluation. The resulting Rh/L system efficiently hydrogenates a diverse library of 19 functionalized olefins under mild conditions, delivering moderate to excellent enantioselectivities, with ee values reaching up to 99\%. Several of the hydrogenated products correspond to valuable chiral building blocks relevant to pharmaceutical synthesis, underscoring the practical utility of flexible P-OP ligand architectures in asymmetric hydrogenation.

}, keywords = {asymmetric hydrogenation, functionalized alkene, ligand design, metal catalyzed, phosphine-phosphite}, issn = {2365-6549}, doi = {10.1002/slct.202507548}, author = {Chandanshive, Amol C. and Khopade, Kishor V. and Chikkali, Samir H.} } @article {49942, title = {Dual-functional phosphomolybdic acid-polypyrrole-ionic liquid nanocomposites for energy storage and hydrogen evolution: experimental and theoretical studies}, journal = {Dalton Transactions}, volume = {55}, year = {2026}, month = {JAN }, pages = {1455-1472}, type = {Article}, abstract = {

Recent advancements in pseudocapacitive materials for energy storage and catalytic activities highlight the benefits of incorporating nanostructured active materials. This study investigates the modification of polypyrrole (PPy) surfaces using polyoxometalate H4[PVMo11O40].xH2O (PVMo11) combined with ionic liquids hexadecyltrimethylammonium chloride (CTAC) and 1-benzyl-3-methylimidazolium chloride (BMI). Among various synthesized nanocomposites, PVMo11-BMI-PPy demonstrated superior electrochemical properties in a 0.25 M H2SO4 aqueous electrolyte, achieving a remarkable specific capacitance of 400 F g-1, an energy density of 49.5 W h kg-1 and a power density of 906 W kg-1 at a current density of 1 A g-1. It achieves a capacitive contribution of 94.5\% at 10 mV s-1 with an impressive cyclic retention rate of 91.1\% and a coulombic efficiency of 98.9\% after 10 000 GCD cycles. Additionally, PVMo11-BMI-PPy exhibited outstanding electrocatalytic activity for hydrogen evolution reaction (HER), achieving the highest catalytic activity of 19 mV at a current density of 10 mA cm-2, outperforming the benchmark Pt catalyst. Its superior performance is underscored by a high TOF of 6.91 x 10-7 s-1 and excellent long-term stability in 0.5 M H2SO4 over 24 hours. It is a promising candidate for bifunctional activities such as energy storage and catalytic applications. Additionally, density functional theory (DFT) studies were conducted to gain insights into the enhanced performance of PVMo11-BMI-PPy. The thermodynamic and electronic characteristics indicate that the V site of PVMo11-BMI-PPy offers the most efficient and balanced catalytic environment for hydrogen evolution reaction (HER) compared with all other sites examined. These theoretical findings align well with experimental observations, demonstrating superior HER activity of the PVMo11-BMI-PPy catalyst, thereby confirming the computational predictions.

}, issn = {1477-9226}, doi = {10.1039/d5dt02621k}, author = {Anees, Muhammed P. K. and Iniyan, Selvaraj and Pratap Singh, Chandrodai and Kathiresan, Murugavel and Krishnamurty, Sailaja and Sankar Mal, Sib} }