@article { ISI:000231767400051, title = {Identical molecular strings woven differently by intermolecular interactions in dimorphs of myo-inositol 1,3,5-orthobenzoate}, journal = {Crystal Growth \& Design}, volume = {5}, number = {5}, year = {2005}, month = {SEP}, pages = {1977-1982}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

myo-Inositol 1,3,5-orthobenzoate exhibits polymorphic behavior depending upon the solvent and time allowed for crystallization. Long plates (form I, monoclinic P2(1)/n) are produced on crystallization from methanol, while crystallization from ethyl acetate mostly yielded squarish plates (form II, monoclinic P2(1)/c). The latter could also be obtained by achieving rapid nucleation from a supersaturated solution of methanol. Remarkably, the overall conformation of the individual molecules is very similar in both polymorphs, although free rotations were possible for the phenyl ring and for the three O-H groups. O-H center dot center dot center dot O linked one-dimensional isostructural molecular strings in the two forms weave differently by weak intermolecular interactions to produce the dimorphs. Striking difference is seen in the {\textquoteleft}{\textquoteleft}zipping{\textquoteright}{\textquoteright} of molecular layers via phenyl center dot center dot center dot phenyl contacts; thermodynamic crystals of form I utilize a well-recognized {\textquoteleft}{\textquoteleft}edge-to-face{\textquoteright}{\textquoteright} herringbone pattern, making C-H center dot center dot center dot pi interactions, whereas the kinetic crystals of form II show rather uncommon {\textquoteleft}{\textquoteleft}edge-to-edge{\textquoteright}{\textquoteright} organization, which makes short Ph-H center dot center dot center dot H-Ph contacts.

}, issn = {1528-7483}, doi = {10.1021/cg050272j}, author = {Bhosekar, Gaurav V. and Murali, Chebrolu and Gonnade, Rajesh G. and Shashidhar, M. S. and Bhadbhade, Mohan M.} } @article { ISI:000232596300002, title = {Identification of coding and non-coding sequences using local holder exponent formalism}, journal = {Bioinformatics}, volume = {21}, number = {20}, year = {2005}, month = {OCT}, pages = {3818-3823}, publisher = {OXFORD UNIV PRESS}, type = {Article}, address = {GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND}, abstract = {

Motivation: Accurate prediction of genes in genomes has always been a challenging task for bioinformaticians and computational biologists. The discovery of existence of distinct scaling relations in coding and non-coding sequences has led to new perspectives in the understanding of the DNA sequences. This has motivated us to exploit the differences in the local singularity distributions for characterization and classification of coding and non-coding sequences. Results: The local singularity density distribution in the coding and non-coding sequences of four genomes was first estimated using the wavelet transform modulus maxima methodology. Support vector machines classifier was then trained with the extracted features. The trained classifier is able to provide an average test accuracy of 97.7\%. The local singularity features in a DNA sequence can be exploited for successful identification of coding and non-coding sequences.

}, issn = {1367-4803}, doi = {10.1093/bioinformatics/bti639}, author = {Kulkarni, O. C. and Vigneshwar, R. and Jayaraman, Valadi K. and Kulkarni, B. D.} } @article { ISI:000227629300008, title = {Illustration of HIV-1 protease folding through a molten-globule-like intermediate using an experimental model that implicates alpha-crystallin and calcium ions}, journal = {Biochemistry}, volume = {44}, number = {10}, year = {2005}, month = {MAR}, pages = {3725-3734}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

The folding of HIV-1 protease to its active form involves the coordination of structure formation and dimerization, which follows a hierarchy consisting of folding nuclei spanning from the active site, hinge region, and dimerization domain. However, the biochemical characteristics of the folding intermediates of this protein remain to be elucidated. In an experimental model, the denaturation of the tethered dimer of HIV-1 protease by guanidine hydrochloride revealed an alternative conformation resembling the molten globule state. The molten-globule state binds to the molecular chaperone alpha-crystallin and prevents its aggregation; however, the chaperone alone failed to reconstitute HIV-1 protease into its active form. Calcium ion assisted in the release of active enzyme from the chaperone complex. alpha-crystallin, a member of the small heat-shock protein, assists proteins to fold correctly; however, the underlying principle of signals responsible for chaperone-mediated protein folding remains enigmatic. X-ray photoelectron spectroscopy has been employed to provide the evidence of calcium binding to alpha-crystallin and to decipher the effect of calcium binding on the chaperone-mediated refolding of HIV-1 protease. On the basis of our spectroscopic data, we propose that calcium ions interact with the carboxyl groups of the surface-exposed acidic amino acids of alpha-crystallin bringing electrostatic interference, which plays a pivotal role in inducing conformational changes in the chaperone responsible for the release of the active enzyme.

}, issn = {0006-2960}, doi = {10.1021/bi048378n}, author = {Dash, C and Sastry, M and Rao, M} } @article { ISI:000231018800006, title = {Immobilization of metallporphyrins on polystyrene: efficient catalysts for aerobic oxidation of alcohols}, journal = {Journal of Molecular Catalysis A-Chemical}, volume = {238}, number = {1-2}, year = {2005}, month = {SEP}, pages = {46-50}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Metalloporphyrins of iron and cobalt have been successfully encapsulated for the first time using polystyrene matrix, exhibiting high activity for aerobic oxidation of alcohols mimicking cytochrome P-450 dependent mono oxygenases. This communication provides a simple and environmentally friendly protocol for immobilization of metalloporphyrins (MPs) on to polystyrenes in general, which gives stable,I reusable (see Footnote 1) and efficient catalysts for aerobic oxidation of alcohols. These catalysts were characterized by UV-vis as well as diffuse reflectance FT-IR spectroscopy. These catalysts not only have high turnover frequencies but also could be recovered quantitatively by simple filtration and reused without loss of activity. Considering their high dispersing capacity in organic solvents, they will definitely find broad spectrum of applications in the electronic as well as optical fields. This methodology will lead to a potential model to mimic the catalytic action of metalloporphyrins in the niche areas such as catalytic oxidations, drug metabolism, DNA cleavage, photodynamic therapy and many others. (c) 2005 Elsevier B.V. All rights reserved.

}, keywords = {aerobic oxidation, Immobilization, metalloporphyrins, micro-encapsulation, Polystyrene, turnover frequency}, issn = {1381-1169}, doi = {10.1016/j.molcata.2005.04.041}, author = {Naik, R. and Joshi, P. and Deshpande, R. K.} } @conference { ISI:000230895600102, title = {Immobilized molybdovanadophosphoric acids on SBA-15 for selective oxidation of alkenes}, booktitle = {4th International Symposium on Nanoporous Materials}, series = {STUDIES IN SURFACE SCIENCE AND CATALYSIS}, volume = {156}, year = {2005}, note = {4th International Symposium on Nanoporous Materials, Niagara Falls, CANADA, JUN 07-10, 2005}, month = {JUN}, pages = {769-778}, publisher = {Elsevier Science BV, Sara Burgerhartstraat 25, Po Box 211, 1000 AE Amsterdam, Netherlands}, organization = {Elsevier Science BV, Sara Burgerhartstraat 25, Po Box 211, 1000 AE Amsterdam, Netherlands}, address = { Niagara Falls, Canada}, abstract = {

Vanadium substituted molybdophosphoric acids have been immobilized on amine functionalized SBA-15 and characterized by different techniques. Small angle X-ray scattering analysis and SEM technique provide evidence for the structural integrity of the samples. UV-Vis, NMR and IR data confirm the incorporation of molybdovanadophosphoric acids onto the amine functionalized SBA-15. The textural properties of these materials were studied by nitrogen sorption studies. Oxidation of cyclooctene and norbornene was carried out with oxidants in aqueous (aq. H2O2) and non-aqueous (TBHP extracted in dichloroethane) medium. The reactions were carried out with both the neat catalysts (homogeneous) and the immobilized catalysts (heterogenized) and the results were compared. The selectivity of the desired products was always \> 99\% with the immobilized catalyst with both aq.H2O2 and TBHP. However, while the leaching was negligible in the non-aqueous medium, the aqueous medium leads to considerable leaching. The immobilized catalysts could be separated after the reaction and the reusability of the catalyst has also been demonstrated especially with oxidant in the nonaqueous medium.

}, isbn = {0-444-51748-0}, issn = {0167-2991}, author = {Raj, N. K. K. and Deshpande, S. S. and Ingle, Rohit H. and Raja, T. and Manikandan, Palanichamy}, editor = {Sayari, A. and Jaroniec, M.} } @article { ISI:000234124500008, title = {Improved synthesis of an energetic material, 1,3,3-trinitroazetidine (TNAZ) exploiting 2-iodoxy benzoic acid (IBX) as an oxidising agent}, journal = {Indian Journal of Chemistry Section B - Organic Chemistry including Medicinal Chemistry}, volume = {44}, number = {12}, year = {2005}, month = {DEC}, pages = {2560-2563}, publisher = {NATL INST SCIENCE COMMUNICATION}, type = {Article}, address = {DR K S KRISHNAN MARG, NEW DELHI 110 012, INDIA}, abstract = {

Tetrahydropyranyl protected 1,3-dihalo-2-propanol reacts with p-toluene sulfonamide in the presence of K2CO3 to give corresponding N-p-tosyl-3-azetidinol. Deprotection and oxidation with iodoxy benzoic acid followed by oximation of N-p-tosyl-3-azetidinone readily affords the corresponding azetidine oxime in almost quantitative yield. The subsequent oxidative nitrolysis of oxime gives 1,3,3-trinitroazetidine (TNAZ) through a new sequence of reactions with excellent purity (\> 99\%) and moderate yield (40\%).

}, keywords = {2-iodoxy benzoic acid, insensiive munitions, oxidative nitrolysis, oximination, strained ring, synthesis, trinitroazetidine}, issn = {0376-4699}, author = {Singh, A and Sikder, N and Sikder, AK} } @article { ISI:000231864200007, title = {In ovulo rescue of hybrid embryos in flame seedless grapes - influence of pre-bloom sprays of benzyladenine}, journal = {Scientia Horticulturae}, volume = {106}, number = {3}, year = {2005}, month = {OCT}, pages = {353-359}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Based on the theory that cytokinins are known to increase the sink strength of seeds for assimilates, the present investigation was carried out to study the influence of pre-bloom and bloom time sprays of benzyladenine (BA) on embryo recovery, germination and plant development in Flame Seedless grape variety by using in ovulo rescue methods. The combined effect of pollen parent type and sprays of BA drastically improved these parameters and the embryo recovery was more than doubled in all the crosses, except in cross FS x Concord. Also, germination of embryos was higher when BA sprays were given. Recovery of embryos and growth depended on BA treatment and the pollen parent types. (c) 2005 Elsevier B.V. All rights reserved.

}, keywords = {benzyladenine, flame seedless, in ovulo embryo rescue, interspecific hybridization, Vitis spp.}, issn = {0304-4238}, doi = {10.1016/j.scienta.2005.04.002}, author = {Bharathy, P. V. and Karibasappa, G. S. and Patil, S. G. and Agrawal, Dinesh C.} } @article { ISI:000225953600006, title = {In situ polymerization of ethylene with bis(imino)pyridine iron(II) catalysts supported on clay: the synthesis and characterization of polyethylene-clay nanocomposites}, journal = {Journal of Polymer Science Part A-Polymer Chemistry}, volume = {43}, number = {2}, year = {2005}, month = {JAN}, pages = {304-318}, publisher = {JOHN WILEY \& SONS INC}, type = {Article}, address = {111 RIVER ST, HOBOKEN, NJ 07030 USA}, abstract = {

Polyethylene-clay nanocomposites were synthesized by in situ polymerization with 2,6-bis[1-(2,6-diisopropylphenylimino)ethyl] pyridine iron(II) dichloride supported on a modified montmorillonite clay pretreated with methylaluminoxane (MAO). The catalysts and the obtained nanocomposites were examined with wide-angle X-ray scattering. The exfoliation of the clay was further established by transmission electron microscopy. Upon the treatment of the clay with MAO, there was an increase in the d-spacing of the clay galleries. No further increase in the d-spacing of the galleries was observed with the iron catalyst supported on the MAO-treated clay. The catalyst activity for ethylene polymerization was independent of the Al/Fe ratio. The exfoliation of the clay inside the polymer matrix depended on various parameters, such as the clay content, catalyst content, and Al/Fe ratio. The crystallinity percentage and crystallite size of the nanocomposites were affected by the degree of exfoliation of the clay. Moreover, when ethylene was polymerized with a mixture of the homogeneous iron(II) catalyst and clay, the degree of exfoliation was significantly lower than when the polymerization was performed with a preformed clay-supported catalyst. This observation suggested that in the supported catalyst, at least some of the active centers resided within the galleries of the clay. (C) 2004 Wiley Periodicals, Inc.

}, keywords = {clay, In situ polymerization, Nanocomposites, polyethylene (PE), TEM, WAXS}, issn = {0887-624X}, doi = {10.1002/pola.20502}, author = {Ray, S and Galgali, G and Lele, Arundhati C. and Sivaram, S} } @article { ISI:000227016500007, title = {In situ XPS investigations of Cu1-xNixZnAl-mixed metal oxide catalysts used in the oxidative steam reforming of bio-ethanol}, journal = {Applied Catalysis B - Environmental}, volume = {55}, number = {4}, year = {2005}, month = {FEB}, pages = {287-299}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

A series of CuNiZnAl-multicomponent mixed metal oxide catalysts with various Cu/Ni ratios were prepared by the thermal decomposition of Cu1-xNixZnAl-hydrotalcite-like precursors and tested for oxidative steam reforming of bio-ethanol. Dehydrogenation of EtOH to CH3CHO is favored by Cu-rich catalyst. Introduction of Ni leads to C-C bond rupture and producing CO, CO2 and CH4. H-2 yield (selectivity) varied between 2.6-3.0 mol/mol of ethanol converted (50-55\%) for all catalysts at 300 degreesC. The above catalysts were subjected to in situ XPS studies to understand the nature of active species involved in the catalytic reaction. Core level and valence band XPS as well as Auger electron spectroscopy revealed the existence of Cu2+, Ni2+ and Zn2+ ions on calcined materials. Upon in situ reduction at reactions temperatures, the Cu2+ was fully reduced to Cu-0. while Ni2+ and Zn2+ were partially reduced to Ni-0 and Zn-0, respectively. On reduction, the nature of ZnO on Cu-rich catalyst changes from crystalline to amorphous, relatively inert and highly stabilized electronically. Relative concentration of the Ni-0 and Zn-0 increases upon reduction with decreasing Cu-content. Valence band results demonstrated that the overlap between 3d bands of Cu and Ni was marginal on calcined materials, and no overlap due to metallic clusters formation after reduction. Nonetheless, the density of states at Fermi level increases dramatically for Ni-rich catalysts and likely this influences the product selectivity. (C) 2004 Elsevier B.V. All rights reserved.

}, keywords = {auger electron spectroscopy, Autothermal reforming, Bio-ethanol, copper oxide, fuel cell, Hydrogen, hydrotalcite, mixed metal oxides, nickel oxide, oxidative steam reforming, Steam reforming, XPS}, issn = {0926-3373}, doi = {10.1016/j.apcatb.2004.09.007}, author = {Velu, S. and Suzuki, K. and Vijayaraj, M. and Barman, S. and Gopinath, Chinnakonda S.} } @article { ISI:000227632100007, title = {In vivo and in vitro effect of capsicum annum proteinase inhibitors on helicoverpa armigera gut proteinases}, journal = {Biochimica Et Biophysica Acta-General Subjects}, volume = {1722}, number = {2}, year = {2005}, month = {MAR}, pages = {156-167}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Two proteinase inhibitors (PIs), CapA1 and CapA2, were purified from Capsicum annum Linn. Var. Phule Jyoti leaves and assessed for their in vitro and in vivo activity against Helicoverpa armigera gut proteinases (HGPs). Both the inhibitors exhibited molecular weights of about 12 kDa with inhibitory activity against bovine trypsin and chymotrypsin indicating presence of probable two-inhibitor repeats of PIN II family. CapA1 and CapA2 inhibited 60-80\% HGP (azocaseinolytic) activity of fourth instar larvae feeding on various host plants while 45-65\% inhibition of HGP activity of various instars (II to VI) larvae reared on artificial diet. The partial purification of HGP isoforms, their characterization with synthetic inhibitors and inhibition by C. annum PIs revealed that most of the trypsin-like activity (68-91\%) of HGPs was sensitive to C. annum PIs while 39-85\% chymotrypsin-like activity of HGPs was insensitive to these inhibitors. The feeding of C. annum leaf extracts and two purified PIs in various doses to H. armigera larvae for two successive generations through artificial diet demonstrated their potential in inhibiting larval growth and development, delay in pupation period and dramatic reduction in fecundity and fertility. This is the first report-demonstrating efficacy of C. annum PIs against insect gut proteinases as well as larval growth and development of H. armigera. (c) 2004 Elsevier B.V. All rights reserved.

}, keywords = {Capsicum annum, gut proteinase, Helicoverpa armigera, insect resistance, Proteinase inhibitor}, issn = {0304-4165}, doi = {10.1016/j.bbagen.2004.12.017}, author = {Tamhane, V. A. and Chougule, Nanasaheb P. and Giri, Ashok P. and Dixit, A. R. and Sainani, Mohini N. and Gupta, Vidya S.} } @article { ISI:000232694100001, title = {Inactive enzymatic mutant proteins (phosphoglycerate mutase and enolase) as sugar binders for ribulose-1,5-bisphosphate regeneration reactors}, journal = {Microbial Cell Factories}, volume = {4}, year = {2005}, month = {FEB}, pages = {Article No. 5}, publisher = {BIOMED CENTRAL LTD}, type = {Article}, address = {MIDDLESEX HOUSE, 34-42 CLEVELAND ST, LONDON W1T 4LB, ENGLAND}, abstract = {

Background: Carbon dioxide fixation bioprocess in reactors necessitates recycling of D- ribulose1,5-bisphosphate (RuBP) for continuous operation. A radically new close loop of RuBP regenerating reactor design has been proposed that will harbor enzyme-complexes instead of purified enzymes. These reactors will need binders enabling selective capture and release of sugar and intermediate metabolites enabling specific conversions during regeneration. In the current manuscript we describe properties of proteins that will act as potential binders in RuBP regeneration reactors. Results: We demonstrate specific binding of 3-phosphoglycerate (3PGA) and 3-phosphoglyceraldehyde ( 3PGAL) from sugar mixtures by inactive mutant of yeast enzymes phosphoglycerate mutase and enolase. The reversibility in binding with respect to pH and EDTA has also been shown. No chemical conversion of incubated sugars or sugar intermediate metabolites were found by the inactive enzymatic proteins. The dissociation constants for sugar metabolites are in the micromolar range, both proteins showed lower dissociation constant (Kd) for 3-phosphoglycerate ( 655 - 796 mu M) compared to 3-phosphoglyceraldehyde ( 822 - 966 mu M) indicating higher affinity for 3PGA. The proteins did not show binding to glucose, sucrose or fructose within the sensitivity limits of detection. Phosphoglycerate mutase showed slightly lower stability on repeated use than enolase mutants. Conclusions: The sugar and their intermediate metabolite binders may have a useful role in RuBP regeneration reactors. The reversibility of binding with respect to changes in physicochemical factors and stability when subjected to repeated changes in these conditions are expected to make the mutant proteins candidates for in-situ removal of sugar intermediate metabolites for forward driving of specific reactions in enzyme-complex reactors.

}, issn = {1475-2859}, doi = {10.1186/1475-2859-4-5}, author = {De, Dinesh and Dutta, D. and Kundu, M. and Mahato, S. and Schiavone, M. T. and Chaudhuri, S. and Giri, Ashok P. and Gupta, Vidya and Bhattacharya, S. K.} } @article { ISI:000226728000011, title = {Increasing the sensitivity of 2D high-resolution NMR methods applied to quadrupolar nuclei}, journal = {Journal of Magnetic Resonance}, volume = {172}, number = {2}, year = {2005}, month = {FEB}, pages = {268-278}, publisher = {ACADEMIC PRESS INC ELSEVIER SCIENCE}, type = {Article}, address = {525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA}, abstract = {

Gan and Kwak recently proposed a soft-pulse added mixing (SPAM) idea in the classical two-pulse multiple-quantum magic-angle spinning scheme. In the SPAM method, a soft pi/2 pulse is added after the second hard-pulse (conversion pulse) and all coherence orders in between them are constructively used to obtain the signal. We, here, further extend this idea to distributed samples where the signal mainly results from echo pathways and that from anti-echo pathways dies Out after a few t(1) increments. We show that, with a combination of SPAM and collection of fewer anti-echoes, an enhancement of the signal to noise ratio by a factor of ca. 3 may be obtained over the z-filtered version. This may prove to be useful even for samples with long T{\textquoteright}(2) relaxation times. (C) 2004 Elsevier Inc. All rights reserved.

}, keywords = {high-resolution, quadrupolar nuclei, sensitivity, Solid-state NMR}, issn = {1090-7807}, doi = {10.1016/j.jmr.2004.11.001}, author = {Amoureux, J. P. and Delevoye, L. and Steuernagel, S. and Gan, Zhengting and Ganapathy, Subramanian and Montagne, L.} } @article { ISI:000233351600005, title = {IndCollections: biological specimens in Indian collections}, journal = {Current Science}, volume = {89}, number = {9}, year = {2005}, month = {NOV}, pages = {1454-1455}, publisher = {CURRENT SCIENCE ASSN}, address = {C V RAMAN AVENUE, PO BOX 8005, BANGALORE 560 080, INDIA}, issn = {0011-3891}, author = {Chavan, V. and Rane, N. S. and Ghate, H. V. and Krishnan, S.} } @article {42819, title = {India: apremier destination for outsourcing}, volume = {42}, year = {2005}, month = {JAN}, author = {Chorghade, Mukund S. and Chorghade, V. M. and Gurjar, Mukund K. and Ramana, Chepuri V. and Kamerkar, A. V. and Zafran, H. and Mashelkar, Raghunath Anant} } @article { ISI:000228136800013, title = {IndOBIS, an ocean biogeographic information system for assessment and conservation of indian ocean biodiversity}, journal = {Indian Journal of Marine Sciences}, volume = {34}, number = {1}, year = {2005}, note = {Workshop on Coastal and Marine Biodiversity of Indian Ocean Countries, Goa, INDIA, DEC, 2003}, month = {MAR}, pages = {120-127}, publisher = {NATL INST SCIENCE COMMUNICATION}, type = {Article}, address = {DR K S KRISHNAN MARG, NEW DELHI 110 012, INDIA}, abstract = {

Compilation of inventories of components of coastal and marine biodiversity of Indian Ocean is hampered by several factors: low effort by some countries, preference to certain taxon, dwindling taxonomic expertise, low infrastructure of Information Technology, databases that are scattered and often non-interoperable, inconsistent reporting and a marked reluctance to share data and information. The creation of the Indian Ocean node of the Ocean Biogeographic Information System is meant to overcome some of these constraints. Benefiting from progress in Information Technology and building on the global efforts on understanding what lives in our seas, the IndOBIS aims to grow into a self-sustaining and collectively supported process of information collation, analysis and dissemination, serving the countries of the region and the international scientific community.

}, keywords = {biodiversity informatics, biogeography, distributed database systems, Indian Ocean, IndOBIS, information systems, Ocean Biogeographic Information System}, issn = {0379-5136}, author = {Chavan, V. and Achuthankutty, C. T. and Vanden Berghe, E. and Wafar, M.} } @article { ISI:000233264700006, title = {Influence of alkali metal doping on selectivity behaviour of platinum catalysts for hydrogenation of 2-butyne-1,4-diol}, journal = {Catalysis Communications}, volume = {6}, number = {11}, year = {2005}, month = {NOV}, pages = {725-730}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Hydrogenation of 2-butyne-1,4-diol to 2-butene-1,4-diol (B(2)D) and butane-1,4-diol (B(1)D) using Pt catalysts doped with alkali metals was studied. These catalysts showed higher selectivity to the olefinic diol (B2D) compared to that with monometallic platinum catalyst. Among various alkali metals, Cs-doped catalyst showed highest selectivity (\>99\%) to B(2)D. The selectivity to B(2)D increased (up to 99.9\%) with increase in the concentration of Cs from 0.25\% to 1\%. The increase in the basic strength of alkali doped catalysts measured by CO(2)-TPD, would be responsible for the increase in electron density of Pt hence, faster desorption and higher selectivity to the intermediate olefinic diol (B(2)D). The reaction parameters; such as temperature, H(2) pressure and substrate concentration haye strong influence on the catalyst activity but almost no effect on the selectivity to B(2)D. (c) 2005 Elsevier B.V. All rights reserved.

}, keywords = {2-butene-1, 2-butyne-1, 4-diol, alkali metal doping, platinum catalysts, Selective hydrogenation}, issn = {1566-7367}, doi = {10.1016/j.catcom.2005.07.009}, author = {Telkar, M. M. and Rode, C. V. and Rane, V. H. and Chaudhari, R.} } @article { ISI:000233927900004, title = {Influence of hydrothermal pretreatment on acidity and activity of H-GaAlMFI zeolite for the propane aromatization reaction}, journal = {Microporous and Mesoporous Materials}, volume = {87}, number = {1}, year = {2005}, month = {DEC}, pages = {23-32}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

The acidity and propane aromatization activity of H-GaAlMFI has been investigated subsequent to different hydrothermal (HT) pretreatments. Extensive degalliation of framework Ga occurred during the HT pretreatments; the framework Si/Ga ratio nearly doubled when the steam concentration was increased from 0\% to 80\%. The extent of degalliation and corresponding loss of strong zeolitic acidity (measured in terms of pyridine chemisorbed at 400 degrees C) was particularly severe at high (\> 500 degrees C) temperatures and steam concentrations (\> 40 mol\%). Framework Al in the GaAlMFI zeolite was found to be very stable; the FW Si/Al ratio did not change to any appreciable extent even after severe HT pretreatments. Each of the HT pretreatment parameters (concentration of steam: 0-80\%, HT temperature: 400-600 degrees C and length of HT pretreatment: 0-6 h) showed a profound influence on the propane aromatization activity. The product selectivity was, however, only mildly affected by the HT pretreatments. The following factors were found to be important for high propane aromatization activity (a) strong zeolitic acidity and (b) optimal content/dispersion of the extra-framework Ga species which are formed in situ during the HT pretreatments. (c) 2005 Elsevier Inc. All rights reserved.

}, keywords = {Acidity, aromatic distribution, Ga-based zeolites, hydrothermal treatment and steam, propane aromatization}, issn = {1387-1811}, doi = {10.1016/j.micromeso.2005.07.028}, author = {Choudhary, Tushar V. and Kinage, A. and Banerjee, S. and Choudhary, Vasant R.} } @article { ISI:000226717900001, title = {Influence of PdO content and pathway of its formation on methane combustion activity}, journal = {Catalysis Communications}, volume = {6}, number = {2}, year = {2005}, month = {FEB}, pages = {97-100}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

The methane oxidation reaction is known to induce changes in the surface structure and composition of Pd catalysts; making it extremely arduous to relate the methane oxidation activity to specific catalyst properties by conventional methods (continuous flow reactor studies). To circumvent this, methodical pulse reactor studies have been undertaken to obtain correlations between the initial methane combustion activity and the catalyst properties (Pd-0/PdO content and path of PdO formation). While the initial methane combustion activity (at 160-280 degreesC) continuously increased with increasing PdO concentration (0-100\%) in the catalyst, it continuously decreased with increasing Pddegrees content (0-100\%). Controlled studies were undertaken to obtain catalysts with identical PdO content by two pathways: (i) by controlled partial oxidization of Pd-0/Al2O3 and (ii) by controlled partial reduction of PdO/Al2O3. Interestingly, for a given PdO content, the catalysts obtained by partial oxidation of Pd-0/Al2O3 showed a significantly superior performance to the catalyst obtained by partial reduction of PdO/Al2O3 for all the temperatures investigated. These studies unambiguously show that along with the relative concentration of PdO, the PdO formation pathway is also critical in deciding the methane combustion activity of the catalyst. (C) 2004 Elsevier B.V. All rights reserved.

}, keywords = {Methane combustion, Oxidation, partially oxidized Pd-0/Al2O3, partially reduced PdO/Al2O3, Pd-0/Al2O3, PdO/Al2O3, pulse reaction of methane}, issn = {1566-7367}, doi = {10.1016/j.catcom.2004.11.004}, author = {Choudhary, Tushar V. and Banerjee, S. and Choudhary, Vasant R.} } @article { ISI:000226212200001, title = {Influence of process pressure on HW-CVD deposited a-Si : H films}, journal = {Solar Energy Materials and Solar Cells}, volume = {85}, number = {3}, year = {2005}, note = {2nd International Conference on Cat-CVD (Hot-Wire CVD) Process, DENVER, CO, SEP 10-14, 2002}, month = {JAN}, pages = {301-312}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Hydrogenated amorphous silicon (a-Si:H) films were deposited using pure silane (SiH4) without hydrogen dilution by hot wire chemical vapor deposition (HW-CVD) technique. The electrical, optical, and structural properties of these films are systematically studied as a function of process pressure (P-r). The device quality a-Si:H films with a photosensitivity \> 10(5) were deposited at a deposition rate \>40 Angstrom/s at low process pressure. However, a-Si:H films deposited at higher process pressures show degradation in their electrical and structural properties. The FTIR spectroscopic analysis showed that a-Si:H films deposited at low process pressure contain hydrogen mainly in mono-hydrogen (Si-H) configuration whereas films deposited at higher process pressure have hydrogen in di-hydrogen (Si-H-2) or poly hydrogen (SiH2)(n) complexes. The hydrogen content (C-H) in the films was found to be less than 4 at.\% over the entire range of process pressure studied. This indicates that the growth of a-Si:H films is mainly from the atomic species (Si and H) evaporated from the hot filament and hydrogen gets incorporated in the film via gas-phase reactions and substrate gas interactions. The band gap, however was found similar to1.71 eV or much higher. We attribute high band gap at low hydrogen content may be due to presence of microvoids. Raman spectroscopic analysis showed increase in structural disorder and Rayleigh scattering with increase in the process pressure. (C) 2004 Elsevier B.V. All rights reserved.

}, keywords = {Electrical properties, FTIR spectroscopy, hot wire chemical vapor deposition, hydrogenated amorphous silicon, Raman spectroscopy}, issn = {0927-0248}, doi = {10.1016/j.solmat.2004.04.017}, author = {Jadkar, Sandesh R. and Sali, J. V. and Kshirsagar, S. T. and Takwale, M. G.} } @article { ISI:000231401000008, title = {Influence of silica source in the catalytic activity and heterogenity of mesoporous vanadosilicates}, journal = {Journal of Molecular Catalysis A-Chemical}, volume = {239}, number = {1-2}, year = {2005}, month = {SEP}, pages = {57-63}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Vanadium-substituted ordered mesoporous silicates (V-OMS) were synthesized hydrothermally using two common silica sources, viz. fumed silica and tetraethyl orthosilicate, and their surface properties and catalytic activities were evaluated in the liquid phase oxidation of 1-napthol using aqueous H2O2 as an oxidant. The catalysts were characterized by XRD, N-2, adsorption-desorption, DRUV-vis and TPR to evaluate the mesostructural ordering and the local environment of vanadium in the MCM-41 matrix. Characterization data of the fresh calcined catalysts reveal a more ordered hexagonal structure for the V-MCM-41 catalyst prepared by using tetraethyl orthosilicate as the silica source while spent catalyst showed that the material is less stable than the V-MCM-41 catalyst prepared by using fumed silica as the silica source. Further, the observed differences in the selectivity behavior of extracted and calcined forms of both vanadium catalysts shows that the treatment conditions had a decisive role in the formation of extra framework metal species and further in the mesoscopic structural ordering. (c) 2005 Elsevier B.V. All rights reserved.

}, keywords = {1-napthol, MCM-41, Mesoporous, Oxidation, Vanadium}, issn = {1381-1169}, doi = {10.1016/j.molcata.2005.05.029}, author = {Shylesh, S. and Mirajkar, Subhash P. and Singh, A. P.} } @conference { ISI:000234827500072, title = {Influence of Sn- and Al- metal sources on post-synthesis modification of mesoporous SBA-15 molecular sieves}, booktitle = {3rd Conference of the Federation-of-European-Zeolite-Association}, series = {Studies in Surface Science and Catalysis}, volume = {158}, number = {A-B}, year = {2005}, note = {3rd Conference of the Federation-of-European-Zeolite-Association, Prague, CZECH REPUBLIC, AUG 23-29, 2005}, month = {AUG}, pages = {565-572}, publisher = {Elsevier Science BV, Sara Burgerhartstraat 25, Po Box 211, 1000 AE Amsterdam, Netherlands}, organization = {Elsevier Science BV, Sara Burgerhartstraat 25, Po Box 211, 1000 AE Amsterdam, Netherlands}, address = {Prague, Czech Republic}, abstract = {

Mesoporous silica SBA-15 has been incorporated with various amounts of Sn and Al by post synthesis grafting technique, which results in excellent structural integrity and enhanced acidity. Physico-chemical characterization was done by various spectroscopic methods to understand the chemical nature of incorporated Sn and Al. XRD and BET results show that the hexagonal structural of the SBA-15 is maintained during the grafting with no loss of long range structure ordering. (119)Sn NMR Spectrum shows the presence of Sri in essentially octahedral environment, while 27 Al MAS NMR results confirm that a large proportion of the Al is in tetrahedral position. The resulting Sn and Al-grafted materials possess considerable catalytic activity in the transesterification of diethylmalonate (medium acidity) and isopropylation of naphthalene (strong acid sites), respectively.

}, isbn = {0-444-52082-1}, issn = {0167-2991}, author = {Shah, P and Ramaswamy, AV and Ramaswamy, V}, editor = {Cejka, J and Zilkova, N and Nachtigall, P} } @article { ISI:000231401000011, title = {In-Mg-hydrotalcite anionic clay as catalyst or catalyst precursor for friedel-crafts type benzylation reactions}, journal = {Journal of Molecular Catalysis A-Chemical}, volume = {239}, number = {1-2}, year = {2005}, month = {SEP}, pages = {76-81}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

In-Mg-hydrotalcite (Mg/In = 3) anionic clay with or without calcination (at 200-800 degrees C) or HCl pretreatment at different temperatures (26 and 80 degrees C) and periods (0.1 or 1.0 h) has been used for the benzylation of benzene and/or substituted benzenes by benzyl chloride. The hydrotalcite before and after its calcination or HCl pretreatment was characterized for its surface area, crystalline phases and basicity. The hydrotalcite particularly after its use in the benzylation reaction, and the catalyst derived from it by its calcination at 800 degrees C followed by HCl pretreatment (at 80 degrees C for 1.0 h), shows high catalytic activity even for the benzylation of benzene. The catalytically active species present in the catalyst in its most active form are the chlorides and oxides of indium on the catalyst surface. (c) 2005 Elsevier B.V. All rights reserved.

}, keywords = {activation of In-Mg-hydrotalcite by calcination, activation of In-Mg-hydrotalcite by HCl pretreatment, benzylation of benzene, benzylation of substituted benzenes, In-Mg-hydrotalcite}, issn = {1381-1169}, doi = {10.1016/j.molcata.2005.06.003}, author = {Choudhary, Vasant R. and Jha, Rani and Narkhede, V. S.} } @article { ISI:000227966600021, title = {Insight into the mechanism of selective mono-N-methylation of aniline on Cu1-xZnxFe2O4: a DRIFTS study}, journal = {Journal of Molecular Catalysis A - Chemical}, volume = {231}, number = {1-2}, year = {2005}, month = {APR}, pages = {169-180}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Mechanism of selective mono-N-methylation of aniline with methanol on Cu1-xZn2FeO4 catalysts was investigated in detail. The interaction of reactants (aniline. methanol and methanol: aniline) and possible products (N-methylaniline (NMA), N,N-dimethylaniline (DMA) and o-toluidine (OT)) on catalysts surface was studied by temperature-dependent in situ FTIR spectroscopy. Methanol adsorbs dissociatively over catalysts surface at 373 K as methoxy species and is oxidized to formate species at high temperature through dioxymethylene and/or formaldehyde as a surface intermediate species. On the other hand, adsorption of aniline:methanol mixtures shows that methanol oxidation was completely hindered in the presence of aniline. Aniline adsorbs on the Lewis acid sites at \<= 373 K with phenyl ring oriented in a perpendicular manner to the catalyst surfaced however, N-H bond scission occurs above 373 K. A comparison of adsorbed NMA and methanol: am line (3:1) mixture on Cu0.5Zn0.5Fe2O4 shows NMA forms from the reaction mixture at 473 K. However, maximum activity at 573 K in catalytic reaction studies suggests that desorption limits the methylation kinetics. FTIR study displays stable aniline and methyl species on ZnFe2O4 even at 573 K; however. no methyl species is detected on Cr0.95Zn0.05Fe2O4 at 473 K due to methanol reforming reaction and that limits the overall reaction and hence low catalytic activity. It is proposed that methanol is protonated on catalysts surface by the labile H+ due to N-H bond scission. Co-adsorption of acidity probes with aniline and methanol indicates that aniline methylation takes place at single acid-base site. (c) 2005 Elsevier B.V. All rights reserved.

}, keywords = {Aniline, Cu1-xZnxFe2O4, desorption limited, DRIFT, IR, Methanol, N-methylaniline, N-methylation, reaction mechanism}, issn = {1381-1169}, doi = {10.1016/j.molcata.2005.01.014}, author = {Vijayaraj, M. and Murugan, B. and Shubhangi B. Umbarkar and Hegde, S. G. and Gopinath, Chinnakonda S.} } @article { ISI:000227297900050, title = {Integrated fuel cell processor for a 5-kW proton-exchange membrane fuel cell}, journal = {Industrial \& Engineering Chemistry Research}, volume = {44}, number = {5}, year = {2005}, month = {MAR}, pages = {1535-1541}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

A fuel processor is a combination of a few reactors to generate hydrogen required for a fuel cell. The study deals with the production of hydrogen suitable for a 5-kW proton-exchange membrane fuel cell (PEMFC) for household applications using liquefied petroleum gas (LPG) as the fuel. The aim is to energy integrate the five reactors in a fuel processor, i.e., desulfurizer, steam reformer, high-temperature shift reactor, low-temperature shift reactor, preferential oxidation reactor, and various heat exchangers. Heat-exchanger network synthesis analysis has been carried out for the entire process to make the process efficient. The results obtained from the studies show that the steam reforming with LPG gives a higher concentration of hydrogen in the product of about 74\%. The fuel cell efficiency is around 34\%, and the thermal efficiency including lean gas is about 93\%. The model developed can serve as the basis for the development of an integrated PEMFC decentralized power pack for household applications.

}, issn = {0888-5885}, doi = {10.1021/ie0498450}, author = {Ratnamala, G. M. and Shah, N. and Mehta, V. and Rao, P. V. and Devotta, S.} } @article { ISI:000226473300007, title = {Interfacing biology with 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 = {118-127}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

New approaches are constantly being developed for both the synthesis of inorganic nanomaterials and their surface modification for sensing and electronic applications. Insofar as surface modification of gold nanoparticles is concerned, thiol chemistry is the most popular approach to bind ligands to their surface. We have been pursuing the possibility of using amine functionality to bind ligands to the surface of gold nanoparticles and have found that amine binding is as strong as thiol binding. The advantages of using amine chemistry for surface modification of nanogold are many, the possibility of complexing a large variety of biomolecules such as amino acids and proteins being one of the most important. In this article, we review the work from this laboratory on the stabilization of gold nanoparticles using amino acids as well as using amino acids as reducing agents to obtain stable aqueous solutions of gold nanoparticles of variable size. We also discuss the possibility of forming bioconjugates of enzymes with gold nanoparticles decorating the surface of polymer microspheres and their application as reusable biocatalysts. There is much to be gained by marrying nanomaterials with biology with considerable spin-offs likely in both nanotechnology and biotechnology. (C) 2004 Elsevier B.V. All rights reserved.

}, keywords = {amino acids{\textquoteright} enzyme immobilization, Nanoparticles, Proteins}, issn = {1567-1739}, doi = {10.1016/j.cap.2004.06.006}, author = {Mandal, Sujata and Phadtare, S. and Sastry, M.} } @article { ISI:000227818600031, title = {Isolation and characterization of an iodide bridged dimeric palladium complex in carbonylation of methanol}, journal = {Journal of Organometallic Chemistry}, volume = {690}, number = {6}, year = {2005}, month = {MAR}, pages = {1677-1681}, publisher = {ELSEVIER SCIENCE SA}, type = {Article}, address = {PO BOX 564, 1001 LAUSANNE, SWITZERLAND}, abstract = {

Palladium-catalyzed carbonylation of methanol in presence of iodide promoters was investigated. Iodide bridged palladium dimeric complex, [PPh3CH3](2)[Pd2I6] was isolated from the carbonylation reaction mixture and characterized using X-ray crystallography. Reaction mechanism was proposed based on IR and UV spectroscopic characterizations of catalytic species involved in the catalytic cycle. The isolated dimeric palladium species, [Pd2I6](2-) underwent carbonylation to give monomeric species [PdI3CO](-) at atmospheric pressure of carbon monoxide. It was also observed that PPh3 plays an important role to avoid catalyst deactivation at higher temperatures. Turnover frequency (TOF) of 1052 h(-1) was achieved using Pd(OAC)(2)-HI-PPh3 catalyst system at 175 degrees C. (c) 2005 Elsevier B.V. All rights reserved.

}, keywords = {dirneric palladium, IR spectroscopy, methanol carbonylation, palladium catalyst, reaction mechanism, UV}, issn = {0022-328X}, doi = {10.1016/j.jorganchem.2005.01.010}, author = {Tonde, S. S. and Kelkar, Ashutosh A. and Bhadbhade, Mohan M. and Chaudhari, Raghunath V.} } @article { ISI:000230945400267, title = {Isopropyl 2,5-anhydro-3,4-di-O-tert-butyldiphenyl-silyl-L-ribonate}, journal = {Acta Crystallographica Section E - Structure Reports Online}, volume = {61}, number = {8}, year = {2005}, month = {AUG}, pages = {O2724-O2726}, publisher = {BLACKWELL PUBLISHING}, type = {Article}, address = {9600 GARSINGTON RD, OXFORD OX4 2DQ, OXON, ENGLAND}, abstract = {

Determination of the crystal structure of the title compound, C40H50O5Si2, firmly established its relative configuration and hence that of some related tetrahydrofuran carboxylates. The material crystallizes with Z{\textquoteright} = 2. Except for the chiral centres, the two independent molecules are related by a pseudo-centre of symmetry.

}, issn = {1600-5368}, doi = {10.1107/S1600536805023822}, author = {Glawar, A. F. G. and Watkin, D. J. and Sanjayan, G. J. and Tranter, G. E. and Edwards, Alison A. and Fleet, George W. J.} } @article { ISI:000230467900038, title = {Isothermal kinetic study of nitric oxide adsorption and decomposition on Pd(111) surfaces: molecular beam experiments}, journal = {Journal of Physical Chemistry B}, volume = {109}, number = {27}, year = {2005}, month = {JUL}, pages = {13283-13290}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

The kinetics of NO adsorption and dissociation on Pd(111) surfaces and the NO sticking coefficient (S-NO) were probed by isothermal kinetic measurements between 300 and 525 K using a molecular beam instrument. NO dissociation and N-2 productions were observed in the transient state from 425 K and above on Pd(l 11) surfaces with selective nitrogen production. Maximum nitrogen production was observed between 475 and 500 K. It was found that, at low temperatures, between 300 and 350 K, molecular adsorption occurs with a constant initial SNO of 0.5 until the Pd(I 11) surface is covered to about 70-80\% by NO. Then SNO rapidly decreases with further increasing NO coverage, indicating typical precursor kinetics. The dynamic adsorption-desorption equilibrium on Pd(I 11) was probed in modulated beam experiments below 500 K. CO titration experiments after NO dosing indicate the diffusion of oxygen into the subsurface regions and beginning surface oxidation at \>= 475 K. Finally, we discuss the results with respect to the rate-limiting character of the different elementary steps of the reaction system.

}, issn = {1520-6106}, doi = {10.1021/jp050813f}, author = {Thirunavukkarasu, K and Thirumoorthy, K and Libuda, X and Gopinath, Chinnakonda S.} } @article { ISI:000240369800005, title = {Identification of a respiratory-type nitrate reductase and its role for survival of mycobacterium smegmatis in wayne model}, journal = {Microbial Pathogenesis}, volume = {41}, number = {2-3}, year = {2006}, month = {AUG}, pages = {90-95}, publisher = {ACADEMIC PRESS LTD ELSEVIER SCIENCE LTD}, type = {Article}, address = {24-28 OVAL RD, LONDON NW1 7DX, ENGLAND}, abstract = {

Nitrate reductase (NR) is found to be expressed in certain mycobacterium sp. whose link with the development of persistence is yet to be resolved. The present study demonstrates the action of selective inhibitors on NR as well as in the survival of Mycobacterium smegmatis using Wayne{\textquoteright}s model. During gradual shift down to anaerobic stage in Wayne{\textquoteright}s model, conversion of nitrate to nitrite became apparent in M. smegmatis. More than 97 percent inhibition was observed for the conversion of nitrate to nitrite by azide (0.05 mM) and thiocyanate (20 mM) in both whole-cell as well as its cell-free lysate, respectively. Under identical condition, chlorate (20 mM) inhibited nitrate reduction by 67 and 10 percent, respectively. At these concentrations, neither of azide, thiocyanate nor chlorate had any significant effect on cell growth under aerobic condition. In Wayne{\textquoteright}s culture model, thiocyanate and chlorate inhibited the growth of M. smegmatis by almost 2 logs at the same concentrations whereas azide inhibited by almost 1.75 log when added at the time of inoculation. Exposure of same culture at 96 h after inoculation in Wayne{\textquoteright}s model to these inhibitors showed 1.74, 1.95 and 2.37 log inhibition of viable cells with respect to azide, thiocyanate and chlorate. These findings further indicated that NR inhibitors kill the bacilli at anaerobic stage under the experimental condition mentioned. Metronidazole (MTZ) (2 mM) and Nitrofurantoin (NIT) (0.3 mM) reduced the cell number at both stages by \< 0.7log. They did not have any effect on NR. Altogether, the results clearly indicate that NR-specific inhibitors could become more promising in killing the bacilli at anaerobic stage than the available conventional drugs. (c) 2006 Elsevier Ltd. All rights reserved.

}, keywords = {Mycobacterium smegmatis, nitrate reductase, Wayne model}, issn = {0882-4010}, doi = {10.1016/j.micpath.2006.04.006}, author = {Khan, Arshad and Sarkar, Dhiman} } @article { ISI:000238978400001, title = {Improved time series prediction with a new method for selection of model parameters}, journal = {Journal of Physics A-Mathematical and General}, volume = {39}, number = {30}, year = {2006}, month = {JUL}, pages = {L483-L491}, publisher = {IOP PUBLISHING LTD}, type = {Article}, address = {DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND}, abstract = {

A new method for model selection in prediction of time series is proposed. Apart from the conventional criterion of minimizing RMS error, the method also minimizes the error on the distribution of singularities, evaluated through the local Holder estimates and its probability density spectrum. Predictions of two simulated and one real time series have been done using kernel principal component regression (KPCR) and model parameters of KPCR have been selected employing the proposed as well as the conventional method. Results obtained demonstrate that the proposed method takes into account the sharp changes in a time series and improves the generalization capability of the KPCR model for better prediction of the unseen test data.

}, issn = {0305-4470}, doi = {10.1088/0305-4470/39/30/L01}, author = {Jade, A. M. and Jayaraman, Valadi K. and Kulkarni, B. D.} } @article { ISI:000239975900022, title = {In situ optical emission spectroscopic investigations during arc plasma synthesis of iron oxide nanoparticles by thermal plasma}, journal = {IEEE Transactions on Plasma Science}, volume = {34}, number = {4, 1}, year = {2006}, month = {AUG}, pages = {1175-1182}, publisher = {IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC}, type = {Article}, address = {445 HOES LANE, PISCATAWAY, NJ 08855 USA}, abstract = {

Investigations using in situ precursor spectroscopy during the growth of nanoparticles of iron oxide by thermal plasma induced gas phase condensation method have been shown to be useful for correlating the size of nanoparticles with existing plasma parameters. The relative abundance of ionized Fe species inside the plasma plume is seen to directly establish the relation between particle size, arc current, arc length, and ambient pressure of the reacting oxygen gas. The argon plasma from a transferred arc reactor is made to impinge on the anode that is allowed to vaporize and react with oxygen. The spectral line profiles of both Ar and Fe along the plasma column during the synthesis of nanoparticles have been proved to be useful in understanding the growth mechanism. Band intensities of FeO molecular states indicated the inverse relation with particle sizes that have been correlated to the two competitive processes in which energy is released, namely: 1) one involving the radiative transition and 2) the other that of the growth by coagulation. Atomic Boltzmann plots are used for estimating the temperatures of the zones, whereas particle sizes have been inferred using transmission electron microscopic measurements.

}, keywords = {plasma arc device, plasma-materials processing applications, spectroscopy}, issn = {0093-3813}, doi = {10.1109/TPS.2006.878430}, author = {Banerjee, Indrani and Joshi, N. K. and Sahasrabudhe, S. N. and Kulkarni, Naveen V. and Karmakar, Soumen and Pasricha, R. and Ghorui, S. and Tak, Atul K. and Murthy, Shri P. S. S. and Bhoraskar, S. V. and Das, A. K.} } @article { ISI:000236313300022, title = {Influence of extended pi-conjugation units on carrier mobilities in conducting polymers}, journal = {Chemical Physics Letters}, volume = {420}, number = {4-6}, year = {2006}, month = {MAR}, pages = {387-390}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Carrier mobilities in thin films of copolymers with repeat units consisting of oligothiophenes bridged by Si atoms are measured over a range of doping levels, where the numbers of thienylenes in the repeat unit are 7, 8, 10, 12, and 14. The mobilities for these polymer films increased with the increase in doping level and the mobility enhancement followed an increasing order of the pi-conjugation length. The magnitude of the mobility increase for the Si polymer comprising 14 thiophene units reached ca. 10(4), implying that this pi-conjugation length is almost sufficient to reproduce transport properties of polythiophenes. (c) 2006 Elsevier B.V. All rights reserved.

}, issn = {0009-2614}, doi = {10.1016/j.cplett.2006.01.009}, author = {Harima, Yutaka and Kim, D. H. and Tsutitori, Y. and Jiang, Xiaoqing and Patil, R. and Ooyama, Y. and Ohshita, J. and Kunai, A.} } @article { ISI:000241506400143, title = {Intact cell MALDI mass spectrometry as a tool to screen drugs in vivo for regulation of protein expression}, journal = {Molecular \& Cellular Proteomics}, volume = {5}, number = {10, S}, year = {2006}, month = {OCT}, pages = {S62}, publisher = {AMER SOC BIOCHEMISTRY MOLECULAR BIOLOGY INC}, type = {Meeting Abstract}, address = {9650 ROCKVILLE PIKE, BETHESDA, MD 20814-3996 USA}, issn = {1535-9476}, author = {Kulkarni, Mahesh J. and Vinod, V. P. and Umashankar, P. K. and Patole, M. and Rao, M.} } @article { ISI:000242646200011, title = {Interaction induced shifts in O-H stretching frequency of water in halide-ion water clusters: a microscopic approach with a bond descriptor}, journal = {Journal of Chemical Physics}, volume = {125}, number = {21}, year = {2006}, month = {DEC}, pages = {Article No. 214304}, publisher = {AMER INST PHYSICS}, type = {Article}, address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA}, abstract = {

Based on conceptual density functional theory, two new descriptors, the normalized atom-condensed Fukui functions (NFFs) and bond deformation kernel (BDK), are proposed to describe the O-H stretching frequency shifts in water halide-ion clusters by including local polarizations in the system. NFF, along with BDK, can be successfully used to describe interactions between different atoms, especially in cases where polarizations are quite important. (c) 2006 American Institute of Physics.

}, issn = {0021-9606}, doi = {10.1063/1.2400225}, author = {Tanwar, Akhilesh and Bagchi, Biman and Pal, Sourav} } @article { ISI:000240554000009, title = {Ionic liquid promoted facile one-pot synthesis of 1-pyridylimidazo[1,5-a]pyridines from dipyridylketone and aryl aldehydes}, journal = {Synthesis-Stuttgart}, number = {17}, year = {2006}, month = {SEP}, pages = {2849-2854}, publisher = {GEORG THIEME VERLAG KG}, type = {Article}, address = {RUDIGERSTR 14, D-70469 STUTTGART, GERMANY}, abstract = {

A highly efficient one-pot methodology has been developed to synthesize a class of substituted 1-pyridylimidazo[ 1,5-a]pyridines, using Bronsted acidic ionic liquid 1-butylimidazolium tetrafluoroborate, [Hbim]BF4 in excellent isolated yields in the absence of any catalyst. The methodology is characterized by simple work-up procedures along with efficient recovery and recycling of the ionic liquid, which acts as a reaction medium as well as a promoter.

}, keywords = {5-a]pyridines, Aldehyde, ammonium acetate, heterocycles, imidazo[1, ionic liquids}, issn = {0039-7881}, doi = {10.1055/s-2006-942522}, author = {Siddiqui, Shafi A. and Potewar, Taterao M. and Lahoti, Rajgopal J. and Srinivasan, Kumar V.} } @article { ISI:000238989300008, title = {Irradiation effects of 12 eV oxygen ions on polyimide and fluorinated ethylene propylene}, journal = {Radiation Effects and Defects in Solids}, volume = {161}, number = {8}, year = {2006}, month = {AUG}, pages = {495-504}, publisher = {TAYLOR \& FRANCIS LTD}, type = {Article}, address = {4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND}, abstract = {

Polyimide (PI) and Fluorinated Ethylene Propylene (FEP) samples (15mm x 15mm x 50 mu m ) were exposed to atomic oxygen ions of average energy similar to 12 eV and flux similar to 5x10(13) ions cm(-2) s(-1) , produced in the Electron Cyclotron Resonance (ECR) plasma. The energy and the flux of the oxygen ions at different positions in the plasma were measured by a retarding field analyzer. The fluence of the oxygen ions was varied from sample to sample in the range of similar to 5x10(16) to 2x10(17) ions cm(-2) by changing the irradiation period. The pre- and the post-irradiated samples were characterized by the weight loss, Scanning Electron Microscopy (SEM), X-ray Photoelectron Spectroscopy (XPS), and Fourier Transform Infrared (FTIR) techniques. The weight of the PI and FEP samples decreased with increasing the ion fluence. However, the erosion yield for the PI is found to be higher, by almost a factor five, when compared with that of FEP. On the surface region of irradiated samples, the concentrations of the carbon, fluorine, and oxygen and their corresponding chemical bonds have changed appreciably. Moreover, blisters and nanoglobules were also observed even at a fluence of similar to 10(17) ions cm(-2) . This oxygen ion fluence is almost two orders of magnitude lower than that of the 5 eV atomic oxygen, which a satellite encounters in the space, at the low Earth orbit, during its mission period of about 7 years.

}, keywords = {atomic oxygen, ECR plasma, FEP, FTIR, Polyimide, SEM, weight loss, XPS}, issn = {1042-0150}, doi = {10.1080/10420150600810224}, author = {Majeed, Riyadh M A Abdul and Purohit, V. S. and Bhoraskar, S. V. and Mandale, A. B. and Bhoraskar, Vasant N.} } @article { ISI:000237850400006, title = {Isolation of new straight chain compounds from acacia nilotica}, journal = {Indian Journal of Chemistry Section B-Organic Chemistry including Medicinal Chemistry}, volume = {45}, number = {5}, year = {2006}, month = {MAY}, pages = {1231-1233}, publisher = {NATL INST SCIENCE COMMUNICATION}, type = {Article}, address = {DR K S KRISHNAN MARG, NEW DELHI 110 012, INDIA}, abstract = {

A novel diester, pentacosane dioic acid dihexadecyl ester 1 has been isolated for the first time from n-hexane soxhlet extract of Acacia nilotica. Saponification of the diester reveals the presence of an alcohol, hexadecanol and pentacosane dioic acid. The structures of both the compounds are confirmed by GCMS analysis. Saponification of pet-ether extract of Acacia nilotica has been carried out. Unsaponiflable matter is further purified by column chromatography followed by repeated mixed solvent crystallization to afford heptacosan-1,2,3-triol 2.

}, keywords = {Acacia nilotica, diester, pentacosane dioic acid, saponification}, issn = {0376-4699}, author = {Chaubal, Rohini and Tambe, Amruta and Biswas, Sujata and Rojatkar, Supada and Deshpande, Vishnu and Deshpande, Nirinala} } @article { ISI:000254475400003, title = {Immobilization of invertase on functionalized mesoporous silica and properties of the immobilized biocatalyst}, journal = {Research Journal of Biotechnology}, volume = {2}, number = {1}, year = {2007}, month = {FEB}, pages = {12-17}, publisher = {RESEARCH JOURNAL BIOTECHNOLOGY}, type = {Article}, address = {SECTOR A-80, SCHEME NO 54, VIJAY NAGAR, A B ROAD, INDORE, 452 010 MP, INDIA}, abstract = {

Invertase, which catalyses the hydrolysis of sucrose, is one of the simplest commercial carbohydrases and is used for the production of invert syrup (mixture of glucose and fructose). Fructose is the sweetest natural sugar having beneficial medicinal effects and is emerging as an alternative sweetener to sucrose in the pharmaceutical industry. beta fructofuranosidase (E C 3.2.1.26) purified from Kluyveromyces marxianus NCYC 2675, a thermotolerant yeast, was immobilized on functionalized mesoporous silica SBA- 15. Attempts were made to immobilize invertase on functionalized silicalite and cross linked with glutaraldehyde so as to obtain a highly active and stable immobilized enzyme preparation suitable for commercial exploitation. Cross linked enzyme silica complex as well as enzyme silica complex showed very good temperature and pH stability. Extrudates of the mesoporous silica also showed similar results. Bound enzyme showed excellent stability to repeated use and retained 90\% of its initial activity after ten cycles of reuse in batch mode.

}, keywords = {beta fructofuranosidase, extrudates, functionalized mesoporous silica, Invert syrup, invertase, SBA-15}, issn = {0973-6263}, author = {Prabhune, Asmita Ashutosh and Sulabha, Karandikar and Archana, Pundle and Shilpa, Deshpande and Sanjeevani, Pardhy} } @article { ISI:000250792200005, title = {Immobilization of mushroom polyphenol oxidase on poly(allyl glycidyl ether-co-ethylene glycol dimethacrylate) macroporous beaded copolymers}, journal = {Reactive \& Functional Polymers}, volume = {67}, number = {10}, year = {2007}, month = {OCT}, pages = {905-915}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Functional, macroporous, beaded copolymers containing epoxy groups were synthesized for immobilization of polyphenol oxidase (PPO) from edible mushroom (Agaricus bisporus). The effect of incorporation of two different sets of monomers such as glycidyl methacrylate (GMA) and allyl glycidyl ether (AGE) and the effect of cross-linking agent ethylene glycol dimethacrylate (EGDM) with varying cross-link densities on binding and expression of mushroom PPO activity were studied. The effect of porogen viz. cyclohexanol and hexanol on PPO immobilization was studied. AGE copolymers with hexanol as a porogen were found to give higher binding and expression of PPO activity than GE polymers. Crosslinking of amino groups of enzyme with 5\% glutaraldehyde for 6 h gave a stable binding of PPO on AGE-75(Hex) polymer with storage half-life of approximately 25 days. Under optimum conditions, AGE-75(Hex) polymer gave 70.3\% of activity yield while percent retention of PPO activity was found to be 83.5\%. Immobilized PPO showed a broader pH, higher temperature and excellent storage stability. (c) 2007 Elsevier Ltd. All rights reserved.

}, keywords = {cross-linking agent, Enzyme immobilization, Epoxy-activated support, mushroom PPO}, issn = {1381-5148}, doi = {10.1016/j.reactfunetpolym.2007.05.015}, author = {Vaidya, Bhalchandra K. and Karale, Abhijeet J. and Suthar, Hitesh K. and Ingavle, Ganesh C. and Pathak, Tara Sankar and Ponrathnam, S. and Nene, Sanjay} } @conference { ISI:000291657600253, title = {Immobilization of Ntn hydrolases on APTES fuctionalized SBA-15}, booktitle = {From Zeolites to Porous Mof Materials: the 40th Anniversary of International Zeolite Conference, Proceedings of the 15th International Zeolite Conference}, series = {Studies in Surface Science and Catalysis}, volume = {170}, year = {2007}, note = {15th International Zeolite Conference, Beijing, PEOPLES R CHINA, AUG 12-17, 2007}, month = {AUG}, pages = {1891-1898}, publisher = {Elsevier Science BV}, organization = {Elsevier Science BV}, address = {Sara Burgerhartstraat 25, Po Box 211, 1000 AE Amsterdam, Netherlands}, abstract = {

APTES Functionalized mesoporous silica SBA-15 molecular sieves have been prepared and used for immobilization of Penicillin G acylase. Physico chemical characterization was done by nitrogen adsorption, powder XRD and TEM methods to understand the nature of immobilized PGA enzyme. XRD data indicate a good mesoscopic order. The characteristic hexagonal features of SBA-15 were maintained in PGA immobilized SBA-15 samples. Incorporation of PGA does not affect the original pore structure of the parent SBA-15. The adsorption of PGA on SBA-15 from buffered solutions with a pH value, 7.8 has been studied as a model protein adsorption system. The maximum activity of the immobilized enzyme was observed at pH 7.8, slightly below the isoelectric point of the enzyme. The loading capacity of immobilized PGA is 34 mg protein per 0.5 g of SBA-15. The stability of Penicillin G acylase was enhanced by the physical entrapment in SBA-15.

}, isbn = {978-0-444-53068-4}, issn = {0167-2991}, author = {Shah, Pallavi and Sridevi, N. and Prabhune, Asmita and Ramaswamy, Veda}, editor = {Xu, R and Gao, Z. and Chen, J and Yan, W} } @article { ISI:000251153900031, title = {Impact of orientational distribution of adsorbing objects on dynamics of Random Sequential Ballistic Adsorption (RSBA) dynamics}, journal = {Surface Science}, volume = {601}, number = {21}, year = {2007}, month = {NOV}, pages = {5010-5015}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Recently, by proposing a new variant of Random Sequential Adsorption (RSA) namely Random Sequential Ballistic Adsorption (RSBA) model [Pradip B. Shelke, A.G. Banpurkar, S.B. Ogale, A.V. Limaye, Surf. Sci. 601 (2007) 274], we addressed the issue of adsorption dynamics of extended objects where the objects, upon adsorption, protrude outside the substrate. This study brought out the role of the arriving trajectory in the adsorption dynamics. In the present work the possible role of the orientational distribution of the arriving objects in the RSBA dynamics is investigated. The dynamics of RSBA of needles (line segments) is studied analytically and by computer simulation for different types of theta distributions of arriving needles, theta being the angle made by the arriving needle with normal to the substrate. Three types of theta distributions, namely a uniform distribution over the range (0, pi/2), a Gaussian distribution and a distribution uniform over the solid angle, are considered. Analytical treatment establishes that in all the three cases, the number n(t) of adsorbed objects at a late time t follows a power law n(t) similar to t(alpha), and the exponent a depends on the specifics of the theta distribution. In general, for distribution f(theta) proportional to theta(beta), for theta -\> 0, alpha is found to be 2/(beta + 3). The simulation results are in excellent agreement with the analytical findings and together they reveal that the orientational distribution of arriving objects has significant consequences for the Random Sequential Ballistic Adsorption (RSBA) process. (C) 2007 Elsevier B.V. All rights reserved.

}, keywords = {Adsorption, adsorption kinetics, Monte Carlo simulations, random sequential adsorption (RSA)}, issn = {0039-6028}, author = {Shelke, Pradip B. and Banpurkar, Arun G. and Ogale, Satishchandra B. and Limaye, A. V.} } @article { ISI:000244902800037, title = {Improve polyethylene process control and product quality - using artificial intelligence-based sensors can improve costs}, journal = {Hydrocarbon Processing }, volume = {86}, number = {3}, year = {2007}, month = {MAR}, pages = {53+}, publisher = {GULF PUBL CO}, type = {Article}, address = {BOX 2608, HOUSTON, TX 77252-2608 USA}, issn = {0018-8190}, author = {Badhe, Yogesh P. and Lonari, J. and Tambe, S. S. and Kulkarni, B. D. and Valecha, N. K. and Deshmukh, S. V. and Ravichandran, S.} } @article { ISI:000250256700004, title = {In situ generation of hydrogen peroxide from reaction of O-2 with hydroxylamine from hydroxylammonium salt in neutral aqueous or non-aqueous medium using reusable Pd/Al2O3 catalyst}, journal = {Catalysis Communications}, volume = {8}, number = {11}, year = {2007}, month = {NOV}, pages = {1578-1582}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

In situ generation of H2O2 with high yield can be accomplished by reacting 02 with NH2OH from hydroxylammonium salt [NH2OH.HCl or (NH2OH)(2) . H2SO4] in a neutral aqueous medium using a reusable heterogeneous Pd (1.0 wt\%)/Al2O3 catalyst, even at low temperature (10 degrees C), with the formation of harmless by-products (viz. N-2 and water). The presence of KCl or KBr in the medium has beneficial effect. The H2O2 generation is strongly influenced by the pH of medium, reaction period and temperature; best results are obtained at the optimum pH and reaction medium. (c) 2007 Elsevier B.V. All rights reserved.

}, keywords = {Hydrogen peroxide, hydroxylamine, Hydroxylammonium salt, in situ H2O2 generation, oxygen, Pd/AlO3 catalyst}, issn = {1566-7367}, doi = {10.1016/j.catcom.2007.01.003}, author = {Choudhary, Vasant R. and Jana, Prabhas} } @article { ISI:000244429400011, title = {In vitro clonal propagation of Casuarina equisetifolia forst. from mature tree-derived explants}, journal = {Current Science}, volume = {92}, number = {3}, year = {2007}, month = {FEB}, pages = {287-290}, publisher = {INDIAN ACAD SCIENCES}, type = {Article}, address = {C V RAMAN AVENUE, SADASHIVANAGAR, P B \#8005, BANGALORE 560 080, INDIA}, issn = {0011-3891}, author = {Seth, Rupali and Kendurkar, Shuchishweta V. and Nadgauda, Rajani} } @article {42763, title = {Influence of ancillary binding and nonspecific adsorption on bioresponsive hydrogel microlenses}, journal = {Biomacromolecules}, volume = {8}, year = {2007}, month = {APR}, pages = {1157-1161}, type = {Article}, doi = {10.1021/bm070005p}, author = {Kim, Jongseong and Singh, Neetu and Lyon, L. Andrew} } @article { ISI:000243388500023, title = {Influence of electric field on the global and local reactivity descriptors: reactivity and stability of weakly bonded complexes}, journal = {Journal of Physical Chemistry A}, volume = {111}, number = {2}, year = {2007}, month = {JAN}, pages = {375-383}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

The response of the global and local reactivity density-based descriptors (chemical potential, hardness, softness, Fukui function, and local softness) in the presence of external electric field has been studied for some of the simple prototype molecular systems. In addition to the analysis on the reactivity of these systems, the influence of the electric field on the interaction energy of the complexes formed by these systems has also been studied using the recently proposed semiquantitative model based on the local hard-soft acid-base principle. By using the inverse relationship between the global hardness and softness parameters, a simple relationship is obtained for the variation of hardness in terms of the Fukui function under the external electric field. It is shown that the increase in the hardness values for a particular system in the presence of external field does not necessarily imply that the reactivity of the system would be deactivated or vice versa.

}, issn = {1089-5639}, doi = {10.1021/jp065580m}, author = {Kar, Rahul and Chandrakumar, K. R. S. and Pal, Sourav} } @article { ISI:000250169800037, title = {Influence of film structure on mobilities of charge carriers in conducting polymers}, journal = {Electrochimica Acta}, volume = {52}, number = {28}, year = {2007}, month = {NOV}, pages = {8088-8095}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, type = {Article}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

Two sorts of poly(3-hexylthiophene) (PHT) films with the same chemical compositions were prepared, and their electrochemical, spectroscopic, and transport properties were studied with a special interest in a possible influence of film structure on mobilities of charge carriers. One of the PHT films was electrochemically synthesized using 3-hexylthiophene as a monomer (as-grown film) and the other was obtained by dissolving the as-grown film in chloroform and then casting the polymer solution (cast film). A clear difference was observed in the mobility versus doping level plot between the two sorts of PHT films, demonstrating that the difference is caused only by a distinction in film structure. An initial decreasing feature of the mobility plot observed for the cast films was accounted for in terms of swelling of the films at an early stage of doping. (C) 2007 Elsevier Ltd. All rights reserved.

}, keywords = {Doping, electrosynthesis, mobility, poly(3-hexylthiophene), swelling}, issn = {0013-4686}, doi = {10.1016/j.electacta.2007.07.007}, author = {Harima, Yutaka and Jiang, Xiaoqing and Patil, Rahul and Komaguchi, Kenji and Mizota, Haruo} } @article { ISI:000247943800001, title = {Influence of organic modification on mechanical properties of melt processed intercalated poly(methyl methacrylate)-organoclay nanocomposites}, journal = {Journal of Applied Polymer Science}, volume = {105}, number = {5}, year = {2007}, month = {SEP}, pages = {2433-2443}, publisher = {JOHN WILEY \& SONS INC}, type = {Article}, address = {111 RIVER ST, HOBOKEN, NJ 07030 USA}, abstract = {

The influence of organic modifiers on intercalation extent, structure, thermal and mechanical properties of poly(methyl methacrylate) (PMMA)-clay nanocomposites were studied. Two different organic modifiers with varying hydrophobicity (single tallow versus ditallow) were investigated. The nanocomposites were prepared from melt processing method and characterized using wide angle X-ray diffraction, transmission electron microscopy, thermogravimetric analysis, differential scanning calorimetry (DSC), and tensile tests. Mechanical properties such as tensile modulus (E), break stress (sigma(brk)), and 0\% break strain (epsilon(brk)) were determined for nanocomposites at various clay loadings. Extent of PMMA intercalation is sufficient and in the range 9-15 angstrom depending on organoclay and filler loading. Overall thermal stability of nanocomposites increases by 16-30 degrees C. The enhancement in T-g of nanocomposite is merely by 2-4 degrees C. With increase in clay loading, tensile modulus increases linearly while \% break strain decreases. Break stress is found to increase till 4 wt \% and further decreases at higher clay loadings. The overall improvement in thermal and mechanical properties was higher for the organoclay containing organic modifier with lower hydrophobicity and single tallow amine chemical structure. (c) 2007 Wiley Periodicals, Inc.

}, keywords = {mechanical properties, Nanocomposites, organoclay, structure, Thermal properties}, issn = {0021-8995}, doi = {10.1002/app.26192}, author = {Tiwari, Rajkiran R. and Natarajan, Upendra} } @article { ISI:000244008300028, title = {Influence of surfactant on ZnO varistors}, journal = {Ceramics International}, volume = {33}, number = {2}, year = {2007}, month = {MAR}, pages = {289-291}, publisher = {ELSEVIER SCI LTD}, type = {Article}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND}, abstract = {

ZnO varistors with and without surfactant such as sodium dodecyl sulphate (SIDS) are prepared by nitrate-combustion process. The samples were identically heat treated and sintered at 1000 degrees C for 12 h to study the influence of the surfactant on the nonlinear electrical properties of polycrystalline ZnO. It is observed that the nonlinear coefficient decreases marginally (alpha = 35) for samples prepared with surfactant, whereas breakdown field (E-B = 130 V/mm) decreased significantly. The corresponding parameters for the samples synthesized without surfactant are alpha = 45 and E-B = 400 V/mm. Hence, this method can be used for the manufacture of varistors with low to moderate breakdown fields. (c) 2005 Elsevier Ltd and Techna Group S.r.l. All rights reserved.

}, keywords = {Chemical synthesis, Semiconductors, X-ray methods, ZnO}, issn = {0272-8842}, doi = {10.1016/j.ceramint.2005.08.010}, author = {Dhage, S. R. and Navale, S. C. and Ravi, V.} } @article {42685, title = {Interaction of different metal ions with carboxylic acid group: a quantitative study}, journal = {Journal of Physical Chemistry A}, volume = {111}, year = {2007}, month = {JUN}, pages = {6183{\textendash}6190}, type = {Article}, abstract = {

The binding strength of the carboxylic acid group (-COOH) with different divalent metal ions displays considerable variation in arachidic acid (AA) thin films. It is considered that in AA thin films the metal ions straddle the hydrophilic regions of the stacked bilayers of AA molecules via formation of carboxylates. In this study first the uptake of different divalent cations in films of AA is estimated by atomic absorption spectroscopy (AAS). Through the amount of cation uptake, it is found that the strength of binding of different cations varies as Ca2+ \> Co2+ \> Pb2+ \> Cd2+. Variation in the binding strength of different ions is also manifested in experiments where AA thin films are exposed to metal ion mixtures. The higher binding strength of AA with certain metal ions when exposed individually, as well as the preference over the other metal ions when exposed to mixtures, reveal some interesting deviation from the expected behavior based on considerations of ionic radii. For example, Pb2+ is always found to bind to AA much more strongly than Cd2+ even though the latter has smaller ionic radius, indicating that other factors also play an important role in governing the binding strength trends apart from the effects of ionic radii. Then, to get a more meaningful knowledge regarding the binding capability, first-principles calculations based on density functional theory have been applied to study the interaction of different cations with the simplest carboxylic acid, acetic acid, that can result in formation of metal diacetates. Their electronic and molecular structures, cohesive energies, and stiffness of the local potential energy well at the cation (M) site are determined and attempts are made to understand the diversity in geometry and the properties of binding of different metal ions with -COOH group. We find that the calculated M-O bond energies depend sensitively on the chemistry of M atom and follow the experimentally observed trends quite accurately. The trends in M-O bond energies and hence the total M-acetate binding energy trends can actually be related to their molecular structures that fall into different categories: Ca and Cd have tetrahedral coordination; Fe, Ni, and Co exhibit planar 4-fold coordination; and Pb is off-centered from the planar structure (forming pyramidal structure) due to its stereochemically active lone pair of electrons.

}, doi = {10.1021/jp067906x}, author = {Bala, Tanushree and Bhagavatula L. V. Prasad and Sastry, Murali and Kahaly, Mousumi Upadhyay and Waghmare, Umesh V.} } @article { ISI:000243150300031, title = {Interface and defect structures in YBa(2)Cu(3)O(7-delta) and Nb : SrTiO(3) heterojunction}, journal = {Journal of Physics D-Applied Physics}, volume = {40}, number = {1}, year = {2007}, month = {JAN}, pages = {187-191}, publisher = {IOP PUBLISHING LTD}, type = {Article}, address = {TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND}, abstract = {

YBa(2)Cu(3)O(7-delta) thin films grown on a Nb-doped SrTiO(3) substrate by a pulsed laser deposition method have been fully characterized by scanning transmission electron microscopy Z- contrast imaging and electron energy loss spectroscopy techniques. The Nb distribution was found to be uniform and unchanged across the interface, ensuring a high quality p - n junction heterointerface. We first observed the coexistence of 124 and 125 YBCO defect structure phases, appearing as planar defects in a YBCO thin film. Dispersive Y(2)O(3) nanoparticles have also been observed in the thin film. The interaction of these defect structures and Y(2)O(3) nanoparticles is thought to be beneficial for pinning flux through the entire film thickness.

}, issn = {0022-3727}, doi = {10.1088/0022-3727/40/1/013}, author = {Fu, Lian-feng and Browning, Nigel D. and Ramadan, W. and Ogale, Satishchandra B. and Kundaliya, D. C. and Venkatesan, T.} } @article {17}, title = {Interfacial deposition of Ag on Au seeds leading to AucoreAgshell in organic media}, journal = {Journal of Colloid and Interface Science}, volume = {312}, number = {16}, year = {2007}, month = {AUG}, pages = {498-505}, publisher = {ACADEMIC PRESS INC ELSEVIER SCIENCE}, type = {Article}, address = {525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA}, keywords = {core-shell nanoparticles, Gold, HRTEM, interfacial seeded growth, Silver, XPS}, issn = {0021-9797}, doi = {10.1016/j.jcis.2007.03.032}, author = {Chandran, S. Prathap and Ghatak, J. and Satyam, P. V. and Sastry, Murall} } @article {2}, title = {Investigating organization of molecules that facilitates intermolecular acyl transfer in crystals: reactivity and x-ray structures of O-benzoyl-myo-inositol 1,3,5-orthoesters}, journal = {European Journal of Organic Chemsitry}, volume = {293}, number = {7}, year = {2007}, month = {FEB}, pages = {1153-1159}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

{Crystal structure analysis of racemic 2,6-di-O-benzoyl-myo-inositol 1,3,5-orthobenzoate reveals helical organization of the molecules, remarkably similar to that observed earlier in crystals of racemic 2,6-di-O-benzoyl-myo-inositol 1,3,5-orthoformate. Both these dibenzoates are isostructural despite the bulkier phenyl substituent in place of hydrogen. The latter compound shows highly facile intermolecular benzoyl transfer reactivity in its crystals and as anticipated from the crystal structure, the orthobenzoate indeed exhibits facile benzoyl transfer reactivity in its crystals. 2-O-Benzoyl-myo-inositol 1,3,5-orthoformate and the corresponding orthobenzoate also undergo transesterification in their crystals, but the specificity of acyl transfer is very low, and the reaction yields a mixture of products. The parameters of helical molecular assembly that facilitates acyl transfer in crystals have been investigated. A comparison of the molecular assemblies and lattice interactions in crystals of all the four compounds with the observed reactivity patterns show that facile acyl transfer reaction is brought about by a modular {\textquoteleft}{\textquoteleft}reaction tunnel{\textquoteright}{\textquoteright}

}, keywords = {AOT, CdS-Ag2S, core-shell, Nanoparticles, w/o microemulsion, XPS}, issn = {0927-7757}, author = {Murali, Chebrolu and Shashidhar, Mysore S. and Gonnade, Rajesh G. and Bhadbhade, Mohan M.} } @article { ISI:000249986500041, title = {Ionic liquids as powerful solvent media for improving catalytic performance of silyl borate catalyst to promote Diels-Alder reactions}, journal = {Journal of Organic Chemistry}, volume = {72}, number = {21}, year = {2007}, month = {OCT}, pages = {8111-8114}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

[GRAPHICS] Use of the acidic chloroaluminate ionic liquid, including the recycled ones, can improve the catalytic activity of the toluene-coordinated silyl borate in enhancing rates, stereoselectivities, and yields of Diels-Alder reactions.

}, issn = {0022-3263}, doi = {10.1021/jo071099w}, author = {Kumar, Anil and Pawar, Sanjay S.} } @article { ISI:000251308700015, title = {Isopiestic osmotic coefficients of tetra-n-methylammonium chloride with guanidinium salts at 298.15 k}, journal = {Journal of Solution Chemistry}, volume = {36}, number = {11-12}, year = {2007}, month = {DEC}, pages = {1569-1584}, publisher = {SPRINGER/PLENUM PUBLISHERS}, type = {Article}, address = {233 SPRING ST, NEW YORK, NY 10013 USA}, abstract = {

Isopiestic osmotic coefficients are presented for aqueous mixtures of tetra-n-methylammonium chloride, (CH3)(4)NCl, with guanidinium salts such as GnCl, CH(3)COOGn, GnNO(3), GnClO(4) and Gn(2)SO(4) at 298.15 K up to an ionic strength of 2 mol center dot kg(-1). The osmotic coefficients are analyzed in terms of the Scatchard-Rush-Johnson equations. The activity coefficients of each electrolyte in the mixtures were calculated and fitted by the Harned-type equations. The molar excess Gibbs energy of mixing, Delta(m) G(E), of the mixtures were analyzed with Friedman{\textquoteright}s equations.

}, keywords = {aqueous solutions, isopiestic method, Osmotic coefficients, Scatchard-Rush-Johnson equations, tetramethylammonium salts}, issn = {0095-9782}, doi = {10.1007/s10953-007-9206-6}, author = {Kumar, Anil} } @article { ISI:000260976900021, title = {Identification and characterization of flow structures in chemical process equipment using multiresolution techniques}, journal = {Chemical Engineering Science}, volume = {63}, number = {21}, year = {2008}, month = {NOV}, pages = {5330-5346}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, type = {Article}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

Planar information of velocity from 2D particle image velocimetry (PIV) and large eddy simulation (LES) data have been studied using multiresolution wavelet transform (WT) formalisms, i.e., discrete and continuous WT. Identification of dominant energy containing structures with their characterization in terms of fractal spectra have been carried out for industrially important equipment exhibiting turbulent behavior. These include annular centrifugal contactor, jet loop reactor, ultrasound reactor, channel flow, stirred tank and bubble column reactor. The characterization of their dynamics based on denoising the data and studying the local energy along the WT scales show sensitive variation and this helps in identifying the size and shape of structures. A dependency is seen between mixing time and the higher order moments of length scale distribution, viz., skewness and kurtosis and a generalized correlation has been built up for important types of equipment and associated flow parameters. The correlation is not only based on the knowledge of reactor geometry and operating conditions but also on the flow structures via their statistical parameters. Wavelet transform modulus maxima (WTMM) methodology has been used to study the evolution of structures and their interaction in a reduced dimensionality by evaluating the fractal spectra. Classification studies have been carried out using principal component analysis (PCA) of the fractal spectra. The results obtained show clear classes for the six types of equipments and delineate regimes to obtain benchmark patterns of flow hydrodynamics based on PCA co-ordinates. This methodology offers a generalized way for the optimal design and operation of different types of reactors. (c) 2008 Published by Elsevier Ltd .

}, keywords = {Chemical reactors, hydrodynamics, Length scale distribution, mixing, Model reduction, Turbulence, Wavelet transform}, issn = {0009-2509}, doi = {10.1016/j.ces.2008.06.010}, author = {Deshpande, Sagar S. and Joshi, Jyeshtharaj B. and Kumar, V. Ravi and Kulkarni, B. D.} } @article {43067, title = {Identification of ripening specific proteins in tomato by intact tissue MALDI-TOF-MS.}, journal = {Electronic Journal of Food and Plants Chemistry}, volume = {3}, year = {2008}, month = {JAN}, pages = {10-13}, author = {Korwar, Arvind M. and Santhakumari, B. and Kulkarni, Mahesh J.} } @article { ISI:000256281800005, title = {Imaging the interaction between dengue 2 virus and human blood platelets using atomic force and electron microscopy}, journal = {Journal of Electron Microscopy}, volume = {57}, number = {3}, year = {2008}, month = {JUN}, pages = {113-118}, publisher = {OXFORD UNIV PRESS}, type = {Article}, address = {GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND}, abstract = {

Thrombocytopenia is frequently associated with dengue virus infection. Host factors such as anti-platelet immunopathogenic processes have been implicated in the origin of dengue-associated thrombocytopenia but the role of dengue virus in directly interacting with platelets and altering their hemostatic property remains incompletely understood. In the present study, we examined the effect of dengue 2 virus on the morphology and physiological activation profile of normal human platelets using atomic force microscopy, electron microscopy and flowcytometry. Platelets obtained from healthy donors were exposed to a cell culture-adapted 10(4) LD(50) dengue 2 virus isolate in vitro and the subsequent effect on morphology and activation biology studied. Our results show that dengue 2 virus exposure at doses comparable to natural viremic states in human infections can activate platelets with an increase in P-selectin expression and fibrinogen-binding property. Atomic force, scanning and transmission electron microscopy also showed typical activation-related morphological changes such as altered platelet membrane architecture, degranulation, presence of filopodia and dilatation of the open canalicular system in the dengue 2 virus-exposed platelets but not in the controls. Importantly, Japanese encephalitis virus exposure at the same dose did not activate platelets or show any morphological changes. Our findings suggest that dengue 2 virus may directly interact with and activate platelets - an event that might be important in the origin of dengue-associated thrombocytopenia. Detailed molecular characterization of this effect might provide key knowledge toward better prophylaxis of the hemostatic complications of dengue disease.

}, keywords = {AFM, dengue virus, Electron microscopy, platelet}, issn = {0022-0744}, doi = {10.1093/jmicro/dfn007}, author = {Ghosh, Kanjaksha and Gangodkar, Shobha and Jain, Preksha and Shetty, Shrimati and Ramjee, Sandhya and Poddar, Pankaj and Basu, Atanu} } @article { ISI:000257200200028, title = {Imaging the stomatal physiology of somatic embryo-derived peanut leaves by scanning electrochemical microscopy}, journal = {Analytical and Bioanalytical Chemistry}, volume = {391}, number = {6}, year = {2008}, month = {JUL}, pages = {2227-2233}, publisher = {SPRINGER HEIDELBERG}, type = {Article}, address = {TIERGARTENSTRASSE 17, D-69121 HEIDELBERG, GERMANY}, abstract = {

The stomatal physiology, chlorophyll distribution and photosynthetic activity of somatic embryo (SE)- and seedling-derived peanut plants grown in vitro (test tube-grown) and extra vitrum (soil-grown) are investigated using scanning electrochemical microscopy (SECM). This SECM imaging is performed in two different feedback modes, corresponding to oxygen evolution and chlorophyll distribution. More specifically, the oxygen evolution profiles of the in vitro leaves indicate important differences in leaf anatomy between the SE- and seedling-derived leaves. On the other hand, the chlorophyll distribution images show individual stomata of size ca. 27 +/- 5 mu m. Further studies on senescing (aged) leaves reveal interesting voltammograms that vary widely over the stomatal complexes and the surrounding tissues, probably due to the release of electroactive metabolites during chlorophyll breakdown when the leaves turn yellow. Thus, the present investigation could open up new opportunities for characterizing botanical systems using electroanalytical techniques. In addition, it could provide further insights into various areas of current relevance, including signal transduction, cell fate/differentiation and developmental biology.

}, keywords = {leaf senescence, oxygen evolution, photosynthesis, SECM, somatic embryogenesis, stomata}, issn = {1618-2642}, doi = {10.1007/s00216-008-2132-7}, author = {Parthasarathy, Meera and Singh, Shweta and Hazra, Sulekha and Pillai, Vijayamohanan K.} } @article { ISI:000254479300039, title = {Immobilization of Candida rugosa lipase on poly(allyl glycidyl ether-co-thylene glycol dimethacrylate) macroporous polymer particles}, journal = {Bioresource Technology}, volume = {99}, number = {9}, year = {2008}, month = {JUN}, pages = {3623-3629}, publisher = {ELSEVIER SCI LTD}, type = {Article}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND}, abstract = {

Macroporous polymer particles containing surface epoxy groups were synthesized for immobilization of Candida rugosa lipase (CRL). The effect of incorporation of two different sets of monomers [allyl glycidyl ether (AGE) and glycidyl methacrylate (GMA)] and the effect of crosslinking density on immobilization of lipase were studied. AGE-co-EGDM polymers gave higher binding and expression of lipase than GMA-co-EGDM polymers. Optimization of immobilization parameters was done with respect to immobilization time and enzyme loading. Amongst AGE-co-EGDM polymer series, AGE-150 polymer found to give maximum lipase activity yield and therefore evaluated for temperature, pH and storage stability. Under optimum conditions, AGE-150 polymer gave 78.40\% of activity yield. Immobilized lipase on AGE-150 showed a broader pH, higher temperature and excellent storage stability. (C) 2007 Published by Elsevier Ltd.

}, keywords = {Candida rugosa lipase, Enzyme immobilization, Epoxy-activated support}, issn = {0960-8524}, doi = {10.1016/j.biortech.2007.07-035}, author = {Vaidya, Bhalchandra K. and Ingavle, Ganesh C. and Ponrathnam, S. and Kulkarni, B. D. and Nene, Sanjay N.} } @article { ISI:000261282400004, title = {Immobilization of penicillin G acylase on amino functionalized mesoporous silica}, journal = {Research Journal of Biotechnology}, volume = {3}, number = {4}, year = {2008}, month = {NOV}, pages = {18-21}, publisher = {RESEARCH JOURNAL BIOTECHNOLOGY}, type = {Article}, address = {SECTOR A-80, SCHEME NO 54, VIJAY NAGAR, A B ROAD, INDORE, 452 010 MP, INDIA}, abstract = {

Penicillin G acylase was immobilized on Amino functionalized mesoporous silica by adsorption method. In this paper we present the effect of penicillin G acylase immobilization on amino-functionalized mesoporous silica and the effect of silica as host matrix on enzyme kinetics. The loading capacity of immobilized Penicillin G acylase is 34 mg protein per 0.5 g of SBA-15. About 65\% of the protein was adsorbed on mesoporous silica. The stability of penicillin acylase was enhanced after immobilization on mesoporous silica. The adsorbed enzyme is more stable than the soluble form, both to temperature and pH environments and retained 73\% of its activity.

}, keywords = {Amino functionalized mesoporous silica, Immobilization, Penicillin G acylase, pH and temperature stabilities}, issn = {0973-6263}, author = {Sridevi, N. and Pallavi, Shah and Asmita, Prabhune} } @article { ISI:000255310900005, title = {Improved procedure for the synthesis of (2R)-N-propenoylbornane-2,10-sultam}, journal = {Organic Preparations and Procedures International}, volume = {40}, number = {2}, year = {2008}, month = {APR}, pages = {209-213}, publisher = {ROUTLEDGE JOURNALS, TAYLOR \& FRANCIS LTD}, type = {Article}, address = {4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXFORDSHIRE, ENGLAND}, issn = {0030-4948}, author = {Laha, Joydev K.} } @article { ISI:000256200500004, title = {Improved pulse schemes for separated local field spectroscopy for static and spinning samples}, journal = {Solid State Nuclear Magnetic Resonance}, volume = {33}, number = {3}, year = {2008}, month = {MAR}, pages = {57-63}, publisher = {ACADEMIC PRESS INC ELSEVIER SCIENCE}, type = {Article}, address = {525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA}, abstract = {

An improved pulse sequence for SLF experiments based on the magic sandwich (MS) scheme for homonuclear dipolar decoupling is proposed. The sequence incorporates a double MS, both on I and S spins and has been named as EXE-MS2. The proposed scheme which has a scaling factor of 1 is observed to be free from low intensity artifacts and provides better line-widths particularly for S spins labeled at multiple sites. The pulse sequence which has been applied on static oriented samples incorporates the EXE scheme where direct polarization of the S spin in the B-0 field is utilized in the place of polarization inversion and is observed to perform well without any loss of sensitivity while ensuring considerable reduction in rf power input into the sample. The EXE scheme has also been tested for solid samples under MAS. (C) 2008 Elsevier Inc. All rights reserved.

}, keywords = {magic sandwich pulses, PISEMA, SLF}, issn = {0926-2040}, doi = {10.1016/j.ssnmr.2008.03.001}, author = {Das, Bibhuti B. and Ajithkumar, Thalasseril G. and Ramanathan, K. V.} } @article { ISI:000262377000003, title = {In situ synthesis of ligand reduced/capped silver nanoparticles and the effect of temperature and ligand structure on the size of silver nanoparticles}, journal = {Journal of Chemical Sciences}, volume = {120}, number = {6}, year = {2008}, note = {International Conference on Molecules and Materials - New Directions, Bangalore, INDIA, DEC 04, 2008}, month = {JAN}, pages = {515-520}, publisher = {INDIAN ACAD SCIENCES}, type = {Article, Proceedings Paper}, address = {C V RAMAN AVENUE, SADASHIVANAGAR, P B \#8005, BANGALORE 560 080, INDIA}, abstract = {

We report in situ synthesis of silver nanoparticles using biosurfactants called sophorolipids as reducing and capping agents. We further study the effect of temperature and the structure of sophorolipid on the size of silver nanoparticles obtained. The silver nanoparticles were characterized by UV-visible, transmission electron microscope (TEM) and light scattering (DLS) analysis techniques.

}, keywords = {dynamic light scattering, Nucleation and growth, silver nanoparticles, Sophorolipid}, issn = {0974-3626}, doi = {10.1007/s12039-008-0080-6}, author = {Kasture, M. B. and Patel, P. and Prabhune, Asmita and Ramana, C. V. and Kulkarni, A. A. and Bhagavatula L. V. Prasad} } @article { ISI:000254648100007, title = {In situ synthesis of Pt nanoparticles in SBA-15 by encapsulating in modified template micelles: size restricted growth within the mesochannels}, journal = {Journal of Materials Chemistry}, volume = {18}, number = {15}, year = {2008}, month = {FEB}, pages = {1765-1770}, publisher = {ROYAL SOC CHEMISTRY}, type = {Article}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

A truly in situ and simple method is developed for nanoparticle incorporation within the mesochannels of SBA-15 involving dispersion of metal precursors in surfactant-modified polymer micelles. The diffusion of the precursor within the micellar structure is aided by interaction with the cationic head group of the surfactant leading to a unique method to facilitate the formation of highly disperse, uniform nanoparticles molded by the walls of the mesochannels. The nanoparticle incorporated mesoporous material has a highly enhanced surface area and adsorption capabilities in comparison to its parent materials without any pore blockage which makes this method ideal for the preparation of nanocatalysts.

}, issn = {0959-9428}, doi = {10.1039/b717991j}, author = {Prashar, Atul K. and Hodgkins, Robert P. and Kumar, Rajiv and Devi, R. Nandini} } @article { ISI:000257844000009, title = {In vitro regeneration of {\textquoteleft}Green Sweet{\textquoteright} apple via nucellus-raised callus}, journal = {Journal of Horticultural Science \& Biotechnology}, volume = {83}, number = {4}, year = {2008}, month = {JUL}, pages = {447-452}, publisher = {HEADLEY BROTHERS LTD}, type = {Article}, address = {INVICTA PRESS, ASHFORD TN24 8HH, KENT, ENGLAND}, abstract = {

For the first time, an in vitro regeneration system for {\textquoteleft}Green Sweet{\textquoteright} apple has been developed from nucellus-raised callus. Callus induction (100\%) occurred in nucellar explants excised from immature fruit when cultivated on Murashige and Skoog (MS) basal medium, free of plant growth regulators (PGR) and supplemented with 3.0\% (w/v) sucrose and 0.8\% (w/v) agar. When cultured on MS basal medium supplemented with 10.0 mu M benzyladenine (BA) and 1.0 mu M gibberellic acid (GA(3)), calli showed 88.9 +/- 5.6\% shoot regeneration with 4.1 +/- 0.1. shoots per explant, and a mean shoot length of 3.5 +/- 0.2 cm. Elongated shoots produced roots (44.4 +/- 5.6\%) when placed in half-strength MS basal medium supplemented with 1.0 mu M indole-3-butyric acid (IBA) and 1.0 mu M a-naphthaleneacetic acid (NAA). Maximum rooting percentage (55.6 +/- 5.6\%) was obtained on 0.4\% (w/v) agar, while the highest number of roots per shoot (2.8 +/- 0.4 roots) and root length (3.4 +/- 0.2 cm) were recorded on 0.6\% (w/v) agar. Acclimatisation of in vitro-raised plantlets resulted in 39.1 \% surviving plantlets. The findings of this study indicate that nucellus-raised callus of the apple cultivar {\textquoteleft}Green Sweet{\textquoteright} can efficiently regenerate shoots that can be rooted and successfully acclimatised.

}, issn = {1462-0316}, author = {Joshi, Soumai Kant and Bisht, Vandana and Dhar, Uppeandra and Joshi, Meena and Bisht, Anil Kumar} } @article { ISI:000252803200006, title = {Inactivation of polygalacturonase and pectate lyase produced by pH tolerant fungus Fusarium moniliforme NCIM 1276 in a liquid medium and in the host tissue}, journal = {Microbiological Research}, volume = {163}, number = {1}, year = {2008}, month = {JAN}, pages = {51-62}, publisher = {ELSEVIER GMBH, URBAN \& FISCHER VERLAG}, type = {Article}, address = {OFFICE JENA, P O BOX 100537, 07705 JENA, GERMANY}, abstract = {

Fusarium moniliforme NCIM 1276 produced pH dependent an extracellular potygalacturonase (PG) and pectate lyase (PL) at pH 5 and pH 8, respectively. In the extracellular medium about 20.3\% PG and 54\% of PL protein concentrations were present in the active state at pH 5 and pH 8, respectively, whereas in intracelluarly, more than 86\% of both protein contents remained in the active state at all pH tested. We found two possible reasons, end-product inhibition and effect of environmental. pH on conformation of the proteins after their release into the medium. Additionally, in infected tomato and cauliflower plants, the fungus secreted similar proteins which were located near to the epidermal and vascular regions of the hypocotyts. In infected tissues, between 26.9\% and to 41.5\% of PG and only 0.84\% - 13.4\% of PL protein concentrations were present in active state. Thus, the medium/cell sap pH and concentrations of substrate/end products seem to play an important role in fungal invasion during plant pathogenesis are discussed with current literature. (c) 2006 Elsevier GmbH. All rights reserved.

}, keywords = {Fusarium moniliforme, pathogenesis, pectate lyase, polygatacturonase}, issn = {0944-5013}, doi = {10.1016/j.micres.2006.03.004}, author = {Niture, Suryakant K. and Kumar, Ameeta R. and Parab, Pradeep B. and Pant, Aditi} } @article { ISI:000252529400025, title = {Incorporation of zirconium in medium-pore aluminophosphate molecular sieves with AEL framework}, journal = {Microporous and Mesoporous Materials}, volume = {108}, number = {1-3}, year = {2008}, month = {FEB}, pages = {223-229}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Zirconium incorporated alurninophosphate molecular sieves ZrAPO-11 was synthesized by hydrothermal method. The samples were characterized by X-ray diffraction (XRD), scanning electron microscopy, thermogravimetric/differential thermal analysis (TGA/DTA), diffuse reflectance UV-visible spectroscopy, magic-angle spinning nuclear magnetic resonance (MAS NMR) spectroscopy (P-31 and Al-27). The acidity of the materials were determined by temperature programmed desorption (TPD) of ammonia. X-ray diffraction and scanning electron microscopy reveals formation of crystalline material in pure phase. Thermal analysis shows higher template content in zirconium containing samples than the corresponding AlPOs. MAS NMR suggests incorporation of zirconium in the framework. TPD reveals that the ZrAPO-11 samples were of higher acidity than AIPO(4)-11 (c) 2007 Elsevier Inc. All rights reserved.

}, keywords = {AlPO4-11, Aluminophosphate, catalysis, Molecular sieve, ZrAPO-11}, issn = {1387-1811}, doi = {10.1016/j.micromeso.2007.03.044}, author = {Ganguli, J. N. and Chakrabortty, Dhruba and Satyanarayana, C. V. V.} } @article { ISI:000262395200001, title = {Influence of alkali metal doping on surface properties and catalytic activity/selectivity of CaO catalysts in oxidative coupling of methane}, journal = {Journal of Natural Gas Chemistry}, volume = {17}, number = {4}, year = {2008}, month = {DEC}, pages = {313-320}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Surface properties viz. surface area, basicity/base strength distribution, and crystal phases) of alkali metal doped CaO (alkali metal/Ca = 0.1 and 0.4) catalysts and their catalytic activity/selectivity ill oxidative coupling of methane (OCM) to higher hydrocarbons at different reaction conditions (viz. temperature. 700 and 750 degrees C: CH(4)/O(2) ratio. 4.0 and 8.0 and space velocity. 5140-20550 cm(3). g(-1).h(-1)) have been investigated. The influence of catalyst calcination temperature on the activity/selectivity has also been investigated. The surface properties (viz. surface area, basicity/base strength distribution) and catalytic activity/selectivity of the alkali metal doped CaO Catalysts are strongly influenced by the alkali metal promoter and its concentration in the alkali metal doped CaO catalysts. An addition of alkali Metal promoter to CaO results in a large decrease in the surface area but a large increase in the surface basicity (strong basic sites) and the C(2+) Selectivity and yield of the catalysts in the OCM process. The activity and selectivity are strongly influenced by the catalyst calcination temperature. No direct relationship between surface basicity and catalytic activity/selectivity has been observed. Among the alkali metal doped CaO catalysts. Na-CaO (Na/Ca = 0.1. before calcination) catalyst (calcined at 750 degrees C), showed best performance (C(2+) selectivity of 68.8\% with 24.7\% methane conversion), whereas (lie poorest performance was shown by the Rb-Cao Catalyst in the OCM process.

}, keywords = {alkali metal doped CaO catalysts, basicity/base strength distribution, catalytic activity/selectivity, oxidative coupling of methane}, issn = {1003-9953}, author = {Rane, V. H. and Chaudhari, Sopan T. and Choudhary, Vasant R.} } @article { ISI:000254901800024, title = {Influence of electronic factors on palladium-mediated cycloisomerization: a systematic investigation of competitive 5-exo-dig versus 6-endo-dig cyclizations of sugar alkynols}, journal = {Tetrahedron}, volume = {64}, number = {1}, year = {2008}, month = {JAN}, pages = {219-233}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, type = {Article}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

Pd-mediated cycloisomerization of 3-C-alkynyl-allo- and ribofuranose derivatives was investigated in detail to understand the influence of electronic factors on the regioselectivity in ring closure reaction. The reactions in general are influenced by the electronic nature of the substituent on the alkyne unit. A preference for endo-dig cyclization over exo-dig is noted, if the alkynyl substituent is not sufficiently electron withdrawing, (c) 2007 Elsevier Ltd. All rights reserved.

}, keywords = {C-alkynyl furanose, cycloisomerization, enol ether, Palladium, Spiroketal}, issn = {0040-4020}, doi = {10.1016/j.tet.2007.10.072}, author = {Ramana, C. V. and Mallik, Rosy and Gonnade, Rajesh G.} } @article { ISI:000256116100044, title = {Influence of Pd doping on morphology and LPG response of SnO2}, journal = {Sensors and Actuators B-Chemical}, volume = {131}, number = {2}, year = {2008}, month = {MAY}, pages = {665-672}, publisher = {ELSEVIER SCIENCE SA}, type = {Article}, address = {PO BOX 564, 1001 LAUSANNE, SWITZERLAND}, abstract = {

In the present study nanocrystalline pristine and Pd-doped SnO2 (Pd:SnO2) with various mol\% Pd have been synthesized by a modified Pechini citrate route. Transmission electron microscopy and X-ray powder diffraction studies were used to characterize the morphology, crystallinity, and structure of the SnO2 and Pd:SnO2. The response of the pristine SnO2 and Pd:SnO2 was studied towards different reducing gases. The 1.5 mol\% Pd doping showed an enhanced response of 75 and 95\% towards LPG at as low as 50 and 100 degrees C, respectively, which were quite large high value as compared with pristine SnO2 (38 and 35\% at 50 and 100 degrees C, respectively). Structural characterization revealed that Pd doping reduced the crystallite size of SnO2 and helps in the formation of distinct spherical nanospheres at a calcinations temperature of 500 degrees C. Thus the increase in LPG response can be correlated with the spherical morphology, a decrease in the crystallite size (11 nm) due to doping with Pd as compared with the pristine SnO2 (26 nm) and main role of Pd as a catalyst. (c) 2008 Elsevier B.V. All rights reserved.

}, keywords = {LPG sensor, nanospheres, palladium doping, tin oxide}, issn = {0925-4005}, doi = {10.1016/j.snb.2007.12.055}, author = {Vaishampayan, Mukta V. and Deshmukh, Rupali G. and Mulla, Imtiaz S.} } @article { ISI:000255865500030, title = {Influence of pretreatment of agriculture residues on phytase production by aspergillus niger NCIM 563 under submerged fermentation conditions}, journal = {African Journal of Biotechnology}, volume = {7}, number = {8}, year = {2008}, month = {APR}, pages = {1101-1106}, publisher = {ACADEMIC JOURNALS}, type = {Article}, address = {P O BOX 5170-00200 NAIROBI, VICTORIA ISLAND, LAGOS 73023, NIGERIA}, abstract = {

The extracellular phytase production by Aspergillus niger NCIM 563 was evaluated in medium containing various agriculture residues under submerged fermentation conditions. Phytase production was affected by inorganic phosphate content of agriculture residues which ranged from 2.8 to 8 mg/g. The agriculture residues containing less than 4 mg/g inorganic phosphate supported phytase production with maximum activity of 68 IU/ml in medium containing 1\% rice bran on 11(th) day of fermentation. Addition of glucose up to 5\% in fermentation medium containing 1\% rice bran, enhanced phytase production. Pretreatment of agriculture residues with water to remove excess inorganic phosphate has significantly enhanced the phytase activity in case of de-oiled rice bran, wheat bran, peanut cake (low and high oil) and coconut cake. Maximum increase of 20.3 times in phytase activity was observed in case of wheat bran as compared to de-oiled rice bran, coconut cake, peanut cake high and low oil in which the increase in phytase activity was 6.85, 6.1, 5.3 and 3.0 times, respectively. Maximum phytase activity of 68 IU/ml was produced on the 11(th) day of fermentation compared to earlier reported 41.47 IU/ml phytase activity on the 15(th) day of submerged fermentation using 5\% dextrin and 2.5\% glucose, thus increasing productivity.

}, keywords = {Agriculture residue, Aspergillus niger, Phytase, phytate degradation, Poultry feed supplement, Submerged fermentation}, issn = {1684-5315}, author = {Bhavsar, Kavita P. and Shah, Parin and Soni, Sarvesh Kumar and Khire, Jayant Malhar} } @article { ISI:000258977500033, title = {Influence of synthesis conditions on structural properties of MCM-48}, journal = {Journal of Physics and Chemistry of Solids}, volume = {69}, number = {8}, year = {2008}, month = {AUG}, pages = {2075-2081}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, type = {Article}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

The influence of synthesis variables such as time, cetyltrimethyl ammonium hydroxide (CTAOH) concentration, water content, pH, temperature and silica source on the structural properties of Si-MCM-48 is investigated. Time-dependent studies on the progressive development of MCM-48 have indicated that synthesis time is a crucial parameter, which influences the unit cell parameter. The formation of different mesophases was observed when the concentration of CTAOH and pH of the initial gel were varied. The Si-29 MASNMR results showed that the (Q(2) +W-3)/Q(4) ratio decreases with the increase in synthesis temperature. On account of increase in W units at high-temperature synthesis run, Si-MCM-48 with highly polymerized silica walls with lower surface area was obtained when compared with Si-MCM-48 prepared at lower temperature. Such effect was not significant when Si-MCM-48 was synthesized at the same temperature but using silica sol as a source in place of fumed silica. (c) 2008 Elsevier Ltd. All rights reserved.

}, issn = {0022-3697}, doi = {10.1016/j.jpcs.2008.03.004}, author = {Taralkar, U. S. and Kasture, M. W. and Joshi, P. N.} } @article { ISI:000259845000014, title = {Inorganic-organic hybrid materials based on functionalized silica and carbon: a comprehensive understanding toward the structural property and catalytic activity difference over mesoporous silica and carbon supports}, journal = {Microporous and Mesoporous Materials}, volume = {115}, number = {3}, year = {2008}, month = {NOV}, pages = {345-355}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Inorganic-organic hybrid materials based on functionalized silica and carbon were synthesized by anchoring molybdovanadophosphoric acid (H-5[PMo10V2O40]center dot 32.5H(2)O) onto amine-functionalized SBA-15, ethane-bridged SBA-15 and mesoporous carbon, respectively. Small angle X-ray diffraction, N-2 sorption analysis, HRTEM, SEM, IFT-IR, CP-MAS NMR were used to diagnose the mesoporous structure of inorganic-organic hybrid materials. The structural integrity of molybdovanadophosphoric acid has been found to be retained after immobilization over mesoporous materials. These inorganic-organic hybrid materials were tested in the environmentally friendly oxidation of 2-methylnaphthalene (2MN) with 30\%, aqueous hydrogen peroxide. Molybdovanadophosphoric acid containing mesoporous organosilica hybrid material (ethane-bridged SBA-15) exhibited higher catalytic activities in the oxidation of 2MN to give a clean product 2-methy-1,4-naphthoquinone (menadione vitamin K3 precursor), because of the improved hydrophobicity of the material. The correlation between structural properties and catalytic activities of these hybrid materials has been well addressed in our present studies. (c) 2008 Elsevier Inc. All rights reserved.

}, keywords = {2-Methylnaphthalene, inorganic-organic hybrid materials, mesoporous carbon, mesoporous organosilica, Oxidation}, issn = {1387-1811}, doi = {10.1016/j.micromeso.2008.02.005}, author = {Bordoloi, Ankur and Mathew, Nevin T. and Lefebvre, F. and Halligudi, Shivaraj B.} } @article { ISI:000253515100019, title = {Inositol derived crown ethers: effect of auxiliary protecting groups and the relative orientation of crown ether oxygen atoms on their metal ion binding ability}, journal = {Tetrahedron}, volume = {64}, number = {9}, year = {2008}, month = {FEB}, pages = {2160-2171}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, type = {Article}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

The binding constants of crown ethers prepared from tetra-O-substituted myo- and scyllo-inositol derivatives and 2-O-substituted myo- and scyllo-inositol-1,3,5-orthoformates, with metal picrates show that the O-substituents and the relative orientation of the crown ether oxygen atoms contribute significantly to the binding of crown ethers with metal ions. In particular, the binding efficiency of myo-inositol derived crown ethers to silver and potassium ions could be enhanced by introducing benzyl ethers in the inositol ring. Hence binding efficacy and selectivity of metal ions to inositol derived crown ethers can be tuned by varying substituents on the myo-inositol ring and/or the relative orientation of crown ether oxygen atoms. (C) 2007 Elsevier Ltd. All rights reserved.

}, keywords = {crown ether, Cyclitol, Inositol, ligand, metal complex, supramolecule}, issn = {0040-4020}, doi = {10.1016/j.tet.2007.12.034}, author = {Dixit, Shailesh S. and Shashidhar, Mysore S.} } @article { ISI:000256743300032, title = {Insight into the micellization of dodecyldimethylethylammonium bromide (DDAB) in the presence of bovine serum albumin (BSA)}, journal = {Journal of Colloid and Interface Science}, volume = {323}, number = {2}, year = {2008}, month = {JUL}, pages = {426-434}, publisher = {ACADEMIC PRESS INC ELSEVIER SCIENCE}, type = {Article}, address = {525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA}, abstract = {

in this work, we report the effect of concentration of bovine serum albumin (BSA) on the micellization of a cationic surfactant, doclecyldimethylethylammonium bromide (DDAB). Several samples covering a wide range of concentrations of protein and surfactant have been investigated. The interactions between the moieties are investigated by measuring fluorescence quenching of BSA molecules. The aggregation number of DDAB micelles is found to be small in the presence of BSA. The formation of DDAB-BSA complex is confirmed by FTIR. Absorbance spectroscopy indicates that at higher concentration, the conformational stability of BSA in DDAB is higher. The viscosity data for protein-surfactant systems confirm conformational changes in protein chains induced by the surfactant. The cmc values for DDAB increase with increasing concentration of BSA. At higher temperatures the micellization-complexation becomes enthalpy-dominated. (c) 2008 Elsevier Inc. All rights reserved.

}, keywords = {Aggregation number, BSA, conductivity, conformational stability, DDAB, FFIR, fluorescence, UV-visible, viscosity}, issn = {0021-9797}, doi = {10.1016/j.jcis.2008.04.026}, author = {Mehta, S. K. and Bhawna and Bhasin, K. K. and Kumar, Anil} } @article { ISI:000253700400019, title = {Integrated process for extraction and purification of alcohol dehydrogenase from Baker{\textquoteright}s yeast involving precipitation and aqueous two phase extraction}, journal = {Biochemical Engineering Journal}, volume = {38}, number = {3}, year = {2008}, month = {MAR}, pages = {414-420}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

The potential of aqueous two phase extraction for the purification of alcohol dehydrogenase (ADH) from Baker{\textquoteright}s yeast (Saccharomyces cerevisiae) is demonstrated. An integrated process involving precipitation followed by aqueous two phase extraction (ATPE) is used for effective recovery of the enzyme. This is carried out in two schemes. In the first scheme, ammonium sulphate precipitation is carried out followed by ATPE of the precipitate after suspending it in buffer. While the second scheme involves polyethylene glycol precipitation followed by ATPE of the supernatant. The effect of various process parameters such as molecular weight of polymer, tie line length, phase volume ratio and neutral salt is investigated for enhancing the activity recovery of ADH. First scheme resulted in about 85\% enzyme activity recovery of ADH with purification factor of 4.2 while the second scheme about 90\% enzyme activity recovery with 6.6-fold purification. (C) 2007 Elsevier B.V. All rights reserved.

}, keywords = {Alcohol dehydrogenase, aqueous two phase extraction, enzyme extraction, Precipitation, Purification, Yeast}, issn = {1369-703X}, doi = {10.1016/j.bej.2007.08.007}, author = {Madhusudhan, M. C. and Raghavarao, K. S. M. S. and Nene, Sanjay} } @article { ISI:000260923000048, title = {Intramolecular Diels-Alder reaction in ionic liquids: effect of ion-specific solvent friction}, journal = {Journal of Organic Chemistry}, volume = {73}, number = {22}, year = {2008}, month = {NOV}, pages = {9075-9083}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

The present work aims at understanding the role of viscosity or solvent friction in ionic liquids for an intramolecular Diels-Alder (IMDA) reaction of (E)-1-phenyl-4-[2-(3-methyl-2-butenyloxy)benzylidene]-5-pyrazolone (1). The results have been analyzed on the basis of the current theoretical models, and their failure to account for the observed trends is discussed in terms of {\textquoteleft}{\textquoteleft}effective{\textquoteright}{\textquoteright} viscosity or microviscosity. The rates of the reaction decrease with the increasing viscosity of the ionic liquids. As evident from the anionic effect, the solute-solvent specific interactions play a role in governing the kinetics of the reaction. The lower viscosities of the bistrifluoromethanesulfonimide [NTf(2)](-) based ionic liquids as compared to those based on tetrafluoroborate [BF(4)](-) anion fail to result in a corresponding acceleration in the rates of the reaction. These contradictory results indicate that solvent microviscosity, rather than the bulk macroscopic viscosity, should be the criteria for selecting the ionic liquids as reaction media.

}, issn = {0022-3263}, doi = {10.1021/jo801802q}, author = {Tiwari, Shraeddha and Khupse, Nageshwar D. and Kumar, Anil} } @article { ISI:000260640600003, title = {Intrinsic viscosity of aqueous solutions of carboxymethyl guar in the presence and in the absence of salt}, journal = {Macromolecular Chemistry and Physics}, volume = {209}, number = {20}, year = {2008}, month = {OCT}, pages = {2087-2093}, publisher = {WILEY-V C H VERLAG GMBH}, type = {Article}, address = {PO BOX 10 11 61, D-69451 WEINHEIM, GERMANY}, abstract = {

Intrinsic viscosities were determined for solutions of CMG in pure water and 0.9 wt.-\% aqueous NaCl. To avoid the 0/0-type extrapolation typical for Huggins plots, a new procedure was used. For CMG and pure water, this requires only two adjustable parameters: the specific hydrodynamic volume of the polymer in the limit of infinite dilution and a hydrodynamic interaction parameter. The intrinsic viscosity of CMG (no salt) at room temperature is 6 050 mL . g(-1); approximately half as large as that of Na-PSS of comparable molar mass. The ratio of the intrinsic viscosities with and without salt is approximate to 7 for CMG, as compared to \>100 for Na-PSS. The reasons 1:5 5 for the different behaviors of the two types of polyelectrolytes are being discussed.

}, keywords = {Biopolymers, Carboxymethyl guar, intrinsic viscosity, polyelectrolyte, salt-free solutions}, issn = {1022-1352}, doi = {10.1002/macp.200800238}, author = {Badiger, Manohar V. and Gupta, Nivika R. and Eckelt, John and Wolf, Bernhard A.} } @article {43246, title = {Introduction to the density matrix renormalization group ansatz in quantum chemistry}, journal = {Frontiers in Quantum Systems in Chemistry and Physics}, volume = {18}, year = {2008}, month = {JAN}, pages = {49-65}, type = {Proceedings Paper}, abstract = {The Density Matrix Renormalisation Group (DMRG) is an electronic structure method that has recently been applied to ab-initio quantum chemistry. Even at this early stage, it has enabled the solution of many problems that would previously have been intractable with any other method, in particular, multireference problems with very large active spaces. Historically, the DMRG was not originally formulated from a wavefunction perspective, but rather in a Renormalisation Group (RG) language. However, it is now realised that a wavefunction view of the DMRG provides a more convenient, and in some cases more powerful, paradigm. Here we provide an expository introduction to the DMRG ansatz in the context of quantum chemistry.}, author = {Chan, Garnet Kin-Lic and Dorando, Jonathan J. and Ghosh, Debashree and Hachmann, Johannes and Neuscamman, Eric and Wang, Haitao and Yanai, Takeshi} } @article { ISI:000261262000024, title = {Invertase inhibition based electrochemical sensor for the detection of heavy metal ions in aqueous system: application of ultra-microlelectrode to enhance sucrose biosensor{\textquoteright}s sensitivity}, journal = {Biosensors \& Bioelectronics}, volume = {24}, number = {4}, year = {2008}, month = {DEC}, pages = {657-664}, publisher = {ELSEVIER ADVANCED TECHNOLOGY}, type = {Article}, address = {OXFORD FULFILLMENT CENTRE THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND}, abstract = {

We are reporting fabrication and characterization of electrochemical sucrose biosensor using ultra-microelectrode (UME) for the detection of heavy metal ions (Hg(II), Ag(I), Pb(II) and Cd(II)). The working UME, with 25 mu m diameter, was modified with invertase (INV, EC: 3.2.1.26) and glucose oxidase (GOD, EC: 1.1.3.4) entrapped in agarose-guar gum. The hydrophilic character of the agarose-guar gum composite matrix was checked by water contact angle measurement. The atomic force microscopy (AFM) images of the membranes showed proper confinement of both the enzymes during co-immobilization. The dynamic range for sucrose biosensor was achieved in the range of 1 x 10(-10) to 1 x 10(-7) M with lower detection limit 1 x 10(-10) M at pH 5.5 with 9 cycles of reuse. The spectrophotometric and electrochemical studies showed linear relationship between concentration of heavy metal ions and degree of inhibition of invertase. The toxicity sequence for invertase using both methods was observed as Hg(2+) \> Pb(2+) \> Ag(+) \> Cd(2+). The dynamic linear range for mercury using electrochemical biosensor was observed in the range of 5 x 10(-10) to 12.5 x 10(-10) M for sucrose. The lower detection limit for the fabricated biosensor was found to be 5 x 10(-10) M. The reliability of the electrochemical biosensor was conformed by testing the spike samples and the results were comparable with the conventional photometric DNSA method. (C) 2008 Elsevier B.V. All rights reserved.

}, keywords = {Co-immobilization, Electrochemical biosensor, Heavy metal ions, Invertase (INV)-glucose oxidase (GOD), Mercury, Ultra-microelectrode (UME)}, issn = {0956-5663}, doi = {10.1016/j.bios.2008.06.027}, author = {Bagal-Kestwal, Dipali and Karve, Meena S. and Kakade, Bhalchandra A. and Pillai, Vijayamohanan K.} } @article { ISI:000256649100007, title = {Ionic interactions in aqueous mixtures of hydrophilic and -phobic ions}, journal = {Pure and Applied Chemistry}, volume = {80}, number = {6}, year = {2008}, note = {30th International Conference on Solution Chemistry, Murdoch Univ, Perth, AUSTRALIA, JUL 16-20, 2007}, month = {JUN}, pages = {1267-1279}, publisher = {INT UNION PURE APPLIED CHEMISTRY}, type = {Article}, address = {104 TW ALEXANDER DR, PO BOX 13757, RES TRIANGLE PK, NC 27709-3757 USA}, abstract = {

Ions of both hydrophilic and -phobic nature play a pivotal role in biological systems and during synthesis of many organic molecules. However, the interaction of a hydrophilic ion with a hydrophobic one is not a simple physical process and is useful in understanding the rate enhancement in organic transformations and thermal stability of DNA and RNA. During the talk, an attempt was made to present some of the experimental work on aqueous mixtures of these ions carried out at National Chemical Laboratory, Pune, and give a theoretical interpretation of the binary, ternary, and quaternary interactions operating in these systems. The contribution of these interaction terms to the excess free energy of mixing, Delta(m)G(E), will be analyzed.

}, keywords = {aqueous solutions, excess free energy, hydrophobic ions, ionic solutions, mixing effects}, issn = {0033-4545}, doi = {10.1351/pac200880061267}, author = {Kumar, Anil} } @article { ISI:000255223800001, title = {Ionic liquids: physico-chemical, solvent properties and their applications in chemical processes}, journal = {Indian Journal of Chemistry Section A-Inorganic Bio-Inorganic Physical Theoretical \& Analytical Chemistry}, volume = {47}, number = {4}, year = {2008}, month = {APR}, pages = {495-503}, publisher = {NATL INST SCIENCE COMMUNICATION}, type = {Article}, address = {DR K S KRISHNAN MARG, NEW DELHI 110 012, INDIA}, abstract = {

A new class of compounds, called as ionic liquids, has recently emerged as potential substitute for volatile organic solvents. Ionic liquids possess certain special physico-chemical characteristics that render them very useful in different areas of research and development. In this review, the physico-chemical properties and the applications of ionic liquids in chemical processes are critically discussed and recommendations made for probing further the poorly understood aspect of this newly emerging class of compounds.

}, issn = {0376-4710}, author = {Singh, Geetanjali and Kumar, Anil} } @article { ISI:000253521600009, title = {Iron-nickel bimetallic nanoparticles for reductive degradation of azo dye orange G in aqueous solution}, journal = {Applied Catalysis B-Environmental}, volume = {79}, number = {3}, year = {2008}, month = {MAR}, pages = {270-278}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

The degradation of Orange G, a monoazo dye, in aqueous solutions was investigated using Fe-Ni bimetallic nanoparticles. Transmission electron microscopy (TEM) of as-synthesized nanoparticles showed the presence of spherical particles having a size of 20-40 nm. X-ray photoelectron spectroscopy (XPS) did not detect the presence of nickel on the nanoparticle surface, which suggested a uniform distribution of both metals inside the particle core. Batch experiments with a minimum nanocatalyst loading of 3 g/L showed complete dye degradation after 10 min of reaction time. The degradation efficiency was linearly dependent on the initial dye concentration, pH of the solution and total Fe-Ni catalyst concentration. The efficiency increased with increasing Fe-Ni concentration and decreasing pH of the solution, but decreased with an increase in the dye concentration. The degradation rate followed first order reaction kinetics with respect to the dye concentration. High performance liquid chromatography-mass spectrometry (HPLC-MS) analysis of the degradation products revealed that the degradation mechanism proceeds through a reductive cleavage of the azo linkage resulting in the formation of aniline and surface-adsorbed naphthol amine derivatives. The latter are subsequently hydroxylated through an oxidative process. (C) 2007 Elsevier B.V. All rights reserved.

}, keywords = {Azo Dye, Degradation, iron, Nanoparticles, Nickel}, issn = {0926-3373}, doi = {10.1016/j.apcatb.2007.10.033}, author = {Bokare, Alok D. and Chikate, Rajeev C. and Rode, Chandrashekhar V. and Paknikar, Kishore M.} } @article { ISI:000257961500018, title = {Isolation and heterologous expression of PHA synthesising genes from Bacillus thuringiensis R1}, journal = {World Journal of Microbiology \& Biotechnology}, volume = {24}, number = {9}, year = {2008}, month = {SEP}, pages = {1769-1774}, publisher = {SPRINGER}, type = {Article}, address = {233 SPRING ST, NEW YORK, NY 10013 USA}, abstract = {

The polyhydroxyalkanoate biosynthesis gene locus from Bacillus thuringiensis R1 was isolated, cloned and analyzed at the molecular level. We found that a similar to 5 kb SacI-ClaI digested fragment of genomic DNA from B. thuringiensis R1 encoding the PHA synthesising genes, conferred PHA producing ability to E. coli. The fragment was sequenced and found to be of 4787 bp with five open reading frames. Sequence alignment with closely related species of Bacillus in the existing database revealed that the ORFs correspond to phaP, phaQ, phaR, phaB and phaC genes. However, E. coli harboring phaP, phaQ, phaR, phaB and phaC locus produced very low PHA. Furthermore, complementation of the locus with phaA from Ralstonia eutropha increased the PHA production in the recombinant E. coli from 3.0\% to 24\% of cell dry mass. The putative promoter regions and ribosome binding sites were identified for each of the gene. Conserved domains for PHA synthase and aceto-acetyl-coA reductase were also identified. We hence conclude that the PHA operon of Bacillus thuringiensis R1 consists of phaP, phaQ, phaR, phaB, phaC and complementation of the same with phaA is accountable for its high PHA production.

}, keywords = {aceto-acetyl-coA reductase, Bacillus thuringiensis R1, PHA synthase, polyhydroxyalkanoate}, issn = {0959-3993}, doi = {10.1007/s11274-008-9669-7}, author = {Desetty, Rohini D. and Mahajan, Vineet S. and Khan, Bashir Mohammad and Rawal, Shuban K.} } @article { ISI:000278806800025, title = {Identification of defensins employing recurrence quantification analysis and random forest classifiers}, journal = {Pattern Recognition and Machine Intelligence, Proceedings}, volume = {5909}, year = {2009}, note = {3rd International Conference on Pattern Recognition and Machine Intelligence, IIT Delhi, New Delhi, INDIA, DEC 16-20, 2009}, month = {DEC}, pages = {152-157}, publisher = {ISI Kolkata}, address = {HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY}, abstract = {

Defensins represent a class of antimicrobial peptides synthesized in the body acting against various microbes. In this paper we study defensins using a non-linear signal analysis method Recurrence Quantication Analysis (RQA). We used the descriptors calculated employing RQA for the classification of defensins with Random Forest Classifier. The RQA descriptors were able to capture patterns peculiar to defensins leading to an accuracy rate of 78.12\% using 10-fold cross validation.

}, isbn = {978-3-642-11163-1}, issn = {0302-9743}, author = {Karnik, Shreyas and Prasad, Ajay and Diwevedi, Alok and Sundararajan, V. and Jayaraman, Valadi K.}, editor = {Chaudhury, S. and Mitra, S. and Murthy, C. A. and Sastry, P. S. and Pal, S. K.} } @article { ISI:000267914600004, title = {Identification of Indian pathogenic races of fusarium oxysporum f. sp ciceris with gene specific, ITS and random markers}, journal = {Mycologia}, volume = {101}, number = {4}, year = {2009}, month = {AUG}, pages = {484-495}, publisher = {ALLEN PRESS INC}, address = {810 E 10TH ST, LAWRENCE, KS 66044 USA}, abstract = {

In this study we demonstrate the synergistic use of gene-specific markers, ITS-RFLP, ISSR and AFLP for distinguishing Indian F. oxysporum f. sp. ciceris races. We also report for the first time that F. oxysporum f. sp. ciceris race 3, a wilt pathogen of chickpea in India, is actually E proliferatum based on phylogenetic analysis with EF-1 alpha sequence data. E oxysporum f. sp. ciceris races 1, 2 and 4 were easily distinguished from {\textquoteleft}{\textquoteleft}race 3{\textquoteright}{\textquoteright} (F. proliferatum) by PCR amplification with oligonucleotides designed from conserved regions of Hop78 transposon (Hop 78), cutinase (Cut), desaturase (Dst). F oxysporum f. sp. ciceris race 4 was distinguished with the xylanase 3 (xyl3) gene by absence of amplification product only in this race. The Xyl3 amplified-DNA fragment isolated and sequenced from E oxysporum f. sp. ciceris race I was similar to the F-xylanase (Xyl3) gene of E oxysporum f. sp. lycopersici. A TELD motif, which is characteristic of the F-xylanases family, was detected within the deduced amino acid sequence of F. oxysporum f. sp. ciceris. Similarly the F oxysporum f. sp. ciceris Hop78 DNA fragment, which identified {\textquoteleft}{\textquoteleft}race 3{\textquoteright}{\textquoteright} (E proliferatum), was homologous to the Hop78 transposon of E oxysporum f. sp. melonis, including the 100 amino acid conserved domain and the characteristic CCHC motif. The internal transcribed spacer region-restriction fragment length polymorphism (ITS-RFLP) approach along with intersimple sequence repeat (ISSR) method also differentiated {\textquoteleft}{\textquoteleft}race 3{\textquoteright}{\textquoteright} (F. proliferatum). Races 1 and 2 were identified by unique AFLP patterns. Sequence characterization of race-specific AFLP products revealed significant homologies of these sequences with metabolically important genes.

}, keywords = {AFLP, F. oxysporum f. sp ciceris races, gene specific amplification, ISSR, ITS-RFLP, race delineation, sequence characterization, translation elongation factor (EF-1 alpha)}, issn = {0027-5514}, doi = {10.3852/08-085}, author = {Gurjar, Gayatri and Barve, Maneesha and Giri, Ashok P. and Gupta, Vidya} } @article { ISI:000278806800024, title = {Identification of N-glycosylation sites with sequence and structural features employing random forests}, journal = {Pattern Recognition and Machine Intelligence, Proceedings}, volume = {5909}, year = {2009}, note = {3rd International Conference on Pattern Recognition and Machine Intelligence, IIT Delhi, New Delhi, INDIA, DEC 16-20, 2009}, month = {DEC}, pages = {146-151}, publisher = {ISI Kolkata}, address = {HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY}, abstract = {

N-Glycosylation plays a very important role in various processes like quality control of proteins produced in ER, transport of proteins and in disease control. The experimental elucidation of N-Glycosylation sites is expensive and laborious process. In this work we build models for identification of potential N-Glycosylation sites in proteins based on sequence and structural features. The best model has cross validation accuracy rate of 72.81\%.

}, isbn = {978-3-642-11163-1}, issn = {0302-9743}, author = {Karnik, Shreyas and Mitra, Joydeep and Singh, Arunima and Kulkarni, B. D. and Sundarajan, V. and Jayaraman, Valadi K.}, editor = {Chaudhury, S. and Mitra, S. and Murthy, C. A. and Sastry, P. S. and Pal, S. K.} } @article { ISI:000271982000020, title = {Imaging hydrogen oxidation activity of catalyst-coated perfluoro sulfonic acid-polymer electrolyte membranes using scanning electrochemical microscopy}, journal = {Journal of Chemical Sciences}, volume = {121}, number = {5}, year = {2009}, month = {SEP}, pages = {719-725}, publisher = {INDIAN ACAD SCIENCES}, address = {C V RAMAN AVENUE, SADASHIVANAGAR, P B \#8005, BANGALORE 560 080, INDIA}, abstract = {

Scanning Electrochemical Microscopy (SECM) is a unique technique for studying fast heterogeneous kinetics and to map reactivity gradients along the surface of an electrocatalyst, especially when it involves multiple surface sites of varying reactivity. It combines the dual advantages offered by ultramicroelectrode (UME) voltammetry in terms of reduced ohmic drop and insignificant double layer charging contribution with the advantages of imaging by rastering the UME across an electro-active surface. In this work, we demonstrate these distinctive features of SECM in evaluating reactivity gradients on catalyst (Pt/C) coated NafionA (R) films towards hydrogen oxidation activity, a reaction of immense technological relevance. Imaging has been performed in the feedback mode by allowing H(2) evolution at the tip (25 A mu m Pt UME), which is reoxidized at the substrate electrode containing Pt/C-Nafion film. Interesting distribution in H(2) oxidation activity has been observed as a function of potential applied to the Pt/C-Nafion film. In addition, a plot of normalized tip current versus the substrate electrode potential indicates the effect of potential-induced reactivity change in the catalyst-coated membranes. The results of the present investigation are believed to be useful to H(2)/O(2) PEM fuel cells with respect to evaluating reactivity gradients of catalyst-coated polymer electrolyte membranes, which is important to rectify problems related to catalyst utilization.

}, keywords = {hydrogen oxidation, Imaging, Nafion, platinum, SECM}, issn = {0253-4134}, doi = {10.1007/s12039-009-0086-8}, author = {Parthasarathy, Meera and Pillai, Vijayamohanan K.} } @article { ISI:000272560400015, title = {Immobilization of phosphotungstic acid (PTA) on imidazole functionalized silica: evidence for the nature of PTA binding by solid state NMR and reaction studies}, journal = {Journal of Physical Chemistry C}, volume = {113}, number = {50}, year = {2009}, month = {DEC}, pages = {21114-21122}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Phosphotungstic acid (PTA) immobilized onto imidazole functionalized fumed silica and was used its an efficient catalyst for epoxidation of a variety of olefins using aqueous H(2)O(2) as all oxidant. Negligible leaching of PTA under the reaction conditions employed indicates a strong interaction between PTA and imidazole The immobilized catalysts Could be separated and reused after the catalytic cycle Evidence for the heterogenization of PTA oil the imidazole functionalized fumed silica has been inferred from different spectroscopic techniques like IR, UV-vis, and NMR. Importantly, the nature of binding of PTA oil the support has been studied in detail by solid state NMR spectroscopy using (15)N labeled imidazole Support. It is clear from the NMR Studies that the effective heterogenization of PTA is mainly due to imidazolium ion Formation oil the support by the acidic protons of PTA and the resultant ion pair

}, issn = {1932-7447}, doi = {10.1021/jp906108e}, author = {Sofia, L. T. Aany and Krishnan, Asha and Sankar, M. and Raj, N. K. Kala and Manikandan, Palanichamy and Rajamohanan, P. R. and Ajithkumar, Thalasseril G.} } @article { ISI:000267478100001, title = {Immobilized invertase}, journal = {Biotechnology Advances}, volume = {27}, number = {4}, year = {2009}, month = {JUL}, pages = {311-322}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

Invertase is a commercially important enzyme used for the hydrolysis of sucrose. The hydrolysis of sucrose yields an equimolar mixture of glucose and fructose, known as invert syrup, is widely used in food and beverage industries. This enzyme is also used for the manufacture of artificial honey, plasticizing agents used in cosmetics, pharmaceutical and paper industries as well as enzyme electrodes for the detection of sucrose. Immobilization of invertase and its biotechnological applications are reviewed. (c) 2009 Elsevier Inc. All rights reserved.

}, keywords = {Applications, Immobilization, Invert syrup, Saccharase}, issn = {0734-9750}, doi = {10.1016/j.biotechadv.2009.01.009}, author = {Kotwal, S. M. and Shankar, V.} } @article { ISI:000264092400030, title = {Impact of zinc substitution on the structural and magnetic properties of chemically derived nanosized manganese zinc mixed ferrites}, journal = {Journal of Magnetism and Magnetic Materials}, volume = {321}, number = {8}, year = {2009}, month = {APR}, pages = {1092-1099}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Mn(1-x)Zn(x)Fe(2)O(4) nanoparticles (x = 0-1) were synthesized by wet chemical co-precipitation techniques. X-ray diffraction, transmission electron microscopy and high-resolution transmission electron microscopy were effectively utilized to investigate the different structural parameters. The elemental analysis was conducted using energy-dispersive spectrum and inductively coupled plasma analysis. The magnetic properties such as magnetization and coercivity were measured using vibrating sample magnetometer. The observed magnetization values of the nanoparticles were found to be lower compared to the bulk counterpart. The magnetization showed a gradual decrease with zinc substitution except for a small increase from x = 0.2 to 0.3. The Curie temperature was found to be enhanced in the case of ferrites in the nanoregime. The variation in lattice constant, reduced magnetization values, variation of magnetization with zinc substitution, the presence of a net magnetic moment for the zinc ferrite and the enhancement in Curie temperature in Mn(1-x)Zn(x)Fe(2)O(4) all provide evidence to the existence of a metastable cation distribution together with possible surface effects at the nanoregime. (C) 2008 Elsevier B.V. All rights reserved.

}, keywords = {Manganese zinc ferrite}, issn = {0304-8853}, doi = {10.1016/j.jmmm.2008.10.031}, author = {Gopalan, E. Veena and Al-Omari, I. A. and Malini, K. A. and Joy, Pattayil Alias and Kumar, D. Sakthi and Yoshida, Yasuhiko and Anantharaman, Maliemadom R.} } @article { ISI:000263733200020, title = {In situ observation of antibiotic mediated concurrent growth of two distinct homogeneous populations of gold nanoparticles in solution phase}, journal = {Journal of Physical Chemistry C}, volume = {113}, number = {9}, year = {2009}, month = {MAR}, pages = {3478-3486}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

We report the observation of the unusual nucleation and growth kinetics of gold nanoparticles synthesized in the presence of the antibiotic cephalexin using in situ static and dynamic light scattering in conjunction with in situ UV-vis absorption measurements and transmission electron microscopy. Following a brief latency period, two well-separated populations of gold nanoparticles, with average sizes of 1-2 nm versus several tens of nanometer, respectively, nucleate simultaneously. For either size regime, the total number of particles increased rapidly, while their mean size and relative frequency remained essentially constant over a growth period of 5 h. With increasing temperature, the morphology of the larger nanoparticles became increasingly spherical, as indicated by the noticeable blue shift of the plasmon frequency for these particles. The detailed morphology for either particle population was confirmed with TEM. To our knowledge, this is the first observation of simultaneous growth of two distinct populations of crystalline nanoparticles in the solution phase. The coupled growth of two distinct populations of nuclei, their tight control of size but rapid increase in overall numbers present novel and intriguing facets of this antibiotic-mediated solution-growth of gold nanoparticles. The size evolution of the Mie-frequency exhibits a noticeable blue shift as the temperature increases, correlating with the roundness of the particle/bimodal distribution.

}, issn = {1932-7447}, doi = {10.1021/jp808205y}, author = {Jagannathan, Ramya and Parmar, Avanish Singh and Adyanthaya, Suguna D. and Prabhune, Asmita and Muschol, Martin and Poddar, Pankaj} } @article { ISI:000269598900010, title = {In situ synthesis of water dispersible bovine serum albumin capped gold and silver nanoparticles and their cytocompatibility studies}, journal = {Colloids and Surfaces B-Biointerfaces}, volume = {73}, number = {2}, year = {2009}, month = {OCT}, pages = {224-228}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

A simple and convenient one step room temperature method is described for the synthesis of bovine serum albumin (BSA) capped gold and silver nanoparticles. BSA reduces silver ions to silver nanoparticles but does not directly reduce gold ions to gold nanoparticles at room temperature and varying pH conditions. However, when silver and gold ions are simultaneously added to BSA, silver ions get reduced to metallic silver first and these in turn reduce gold ions to gold nanoparticles through a galvanic exchange reaction. The so synthesized silver and gold nanoparticles are easily water dispersible and can withstand addition of salt even at high concentrations. It is shown that the capped protein retains its secondary structure and the helicity to a large extent on the nanoparticles surface and that the protein capping makes the nanoparticles cytocompatible. (C) 2009 Elsevier B.V. All rights reserved.

}, keywords = {Ag and Au nanoparticles, Bovine serum albumin, Cytocompatibility, Galvanic exchange reaction, Reductive synthesis}, issn = {0927-7765}, doi = {10.1016/j.colsurfb.2009.05.029}, author = {Murawala, Priyanka and Phadnis, S. M. and Bhonde, Ramesh R. and Bhagavatula L. V. Prasad} } @article { ISI:000271252400004, title = {Incorporation of tin in different types of pores in SBA-15: synthesis, characterization and catalytic activity}, journal = {Microporous and Mesoporous Materials}, volume = {126}, number = {3}, year = {2009}, month = {DEC}, pages = {234-244}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Mesoporous Sn-SBA-15 has been synthesized by three different methods Such as conventional hydrothermal route, using cocatalyst NH4F and in the presence of organosilane precursor. All the materials are thoroughly characterized by powder X-ray diffraction (XRD), SEM. TEM. N-2 sorption and surface area measurements, diffuse-reflectance UV-visible and FTIR spectroscopy. TG-DTA and elemental analysis through ICP. Nitrogen adsorption data, XRD patterns, and TEM observations Suggests that the textural properties are retained during the isomorphous substitution of silicon by tin. ICP chemical analysis indicates that tin can be substituted in the range of S-l/S-n = 69-162. UV-visible spectra of samples synthesized by the cocatalytic approach exhibit unique absorption band at 213 nm characteristics of tin atom substituted in the smaller pores (2-3 nm) located inside the walls of mesopores. Further, an additional band at 224 nm can be assigned to Sri atoms located in the distorted tetrahedral position along the primary mesopores. In contrary, only one absorption band centered at 224 nm is observed for all the samples synthesized by conventional hydrothermal as well as in the presence of organosilane precursor. F-19 NMR spectra confirmed (no signal) the absence of occluded F- ions in the samples made with NH4F. Observed high catalytic activity in Baeyer-Villiger oxidation and Meerwin-Pondorf-Verly reduction under the liquid-phase conditions suggest the incorporation of a portion of tin in the smaller pores for the Sn-SBA-15 materials synthesized through cocatalyst method. (C) 2009 Elsevier Inc. All rights reserved.

}, keywords = {Baeyer-Villiger oxidation, catalysis, Functionalization of mesopores, Meerwin-Pondorf-Verly reduction, Sn-SBA-15}, issn = {1387-1811}, doi = {10.1016/j.micromeso.2009.05.038}, author = {Sasidharan, M. and Kiyozumi, Y. and Mal, N. K. and Paul, M. and Rajamohanan, P. R. and Bhaumik, Asim} } @article {42581, title = {Induce negative differential resistance in organic devices through a ferroelectric polymer}, journal = {Organic Electronics}, volume = {10}, year = {2009}, month = {JUN}, pages = {1116{\textendash}1119}, abstract = {

We report how ferroelectric materials induce negative differential resistance (NDR) in organic devices. Fluorescein, which exhibits semiconducting current{\textendash}voltage characteristics, shows NDR effect in a ferroelectric matrix. Here, we vary the concentration of fluorescein in the ferroelectric matrix to study its effect on NDR. We also show how the degree of polarization controls NDR. We infer that under a suitable bias, the ferroelectric polymer becomes polarized to facilitate electron-injection in the device followed by a double-reduction of fluorescein molecules. From the capacitance{\textendash}voltage measurements, we substantiate the role of polarization in inducing NDR effect in organic molecules.

}, doi = {10.1016/j.orgel.2009.05.027}, author = {Rath, Arup Kumar and Pal, Amlan J.} } @article { ISI:000269470200028, title = {Influence of dopant ions on properties of conducting polypyrrole and its electrocatalytic activity towards methanol oxidation}, journal = {Synthetic Metals}, volume = {159}, number = {15-16}, year = {2009}, month = {AUG}, pages = {1682-1688}, publisher = {ELSEVIER SCIENCE SA}, address = {PO BOX 564, 1001 LAUSANNE, SWITZERLAND}, abstract = {

The polypyrrole (PPy) films were deposited on vacuum metallized substrates by electro-oxidation of pyrrole monomer. These electrodes were then modified with a range of metal halides having different electronegativities. The modified polypyrrole electrodes were employed to investigate electrocatalytic activity towards methanol electrochemical oxidation by means of cyclic voltammetry in 0.1 M HClO(4) as supporting electrolyte. It was found that the electronegativity of the dopant ion incorporated in the PPy film governs the electrocatalytic activity towards methanol oxidation. Among different dopant anions used in the present work, the PPy doped with zirconium chloride gave the highest anodic current of 10 mA cm(-2) at the oxidation potential of methanol. Electrical property and the charge created due to doping in the polymers were measured using X-ray photoelectron spectroscopy (XPS) and Electron spin resonance spectroscopy (ESR). Electrocatalytic activity of the modified electrodes was correlated with various factors obtained from different polymer characterization experiments. The results were explained on the basis of the charge-transfer efficiency at the electrode I electrolyte interface, which was associated with the acceptor state created by the dopant in the semi-conducting polymer. (C) 2009 Elsevier B.V. All rights reserved.

}, keywords = {charge transfer, electrocatalyst, ESR, Metal halide dopant, Methanol oxidation, polypyrrole, XPS}, issn = {0379-6779}, doi = {10.1016/j.synthmet.2009.05.007}, author = {Adhikari, Arindam and Radhakrishnan, S. and Patil, Rahul} } @article { ISI:000271713300024, title = {Influence of electronic factors on pd-mediated cycloisomerization: a systematic investigation of competitive 6-exo-dig versus 7-endo-dig cyclizations of sugar alkynols}, journal = {Tetrahedron}, volume = {65}, number = {47}, year = {2009}, month = {NOV}, pages = {9819-9832}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

Pd-mediated cycloisomerization of 3-C-propargyl-ribo- and allofuranose derivatives was investigated in detail to understand the influence of electronic factors on the regioselectivity (6-exo- vs 7-endo) of alkynol cycloisomerization leading either to a six- or seven-membered ring. In general, the 6-exo-dig mode of cyclization is facile and is independent of electronic factors. With some of the alkynols, a regioselective (7-endo?) hydration of the alkyne unit was observed and this has been attributed to the participation of C(3)-OH. When the C(3)-OH was protected as its benzyl ether, cycloisomerization of these alkynols occurred exclusively in a 6-exo-dig mode resulting in the corresponding [3.2.1]-bicyclic ketals. Additional control experiments conducted were in support of the participation of C(3)-OH in regioselective alkyne hydration. (C) 2009 Elsevier Ltd. All rights reserved.

}, keywords = {Alkynol cycloisomerization, Bridged bicyclic ketal, Palladium, Sonogashira coupling, Sugar alkynol}, issn = {0040-4020}, doi = {10.1016/j.tet.2009.09.071}, author = {Ramana, C. V. and Induvadana, Boddeti and Srinivas, Burgula and Yadagiri, Kommagalla and Deshmukh, Madhusudhan N. and Gonnade, Rajesh G.} } @article { ISI:000267619700020, title = {Influence of hormones and medium components on expression of dipyranocoumarins in cell suspension cultures of calophyllum inophyllum L.}, journal = {Process Biochemistry}, volume = {44}, number = {8}, year = {2009}, month = {AUG}, pages = {916-922}, publisher = {ELSEVIER SCI LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND}, abstract = {

Cell suspension cultures were initiated separately from leaf and nodal/internodal calluses for the study of influence of hormones and medium components on biomass growth and expression of dipyranocoumarins. Highest 6.2 times biomass was enhanced in suspension cultures of nodal/internodal callus supplemented with threefold total sulphate. Picloram 8.28 mu M along with BAP 8.88 mu M enhanced 295.05 times inophyllum A in suspension cultures of leaf callus whereas IBA 14.70 mu M along with BAP 4.44 mu M in suspension cultures of leaf callus enhanced 1065 times inophyllum B. IBA 4.90 mu M alone in suspension cultures of nodal/internodal callus enhanced maximum 616 times inophyllum C. Only IBA 9.80 mu M in suspension cultures of leaf callus enhanced 23.22 times inophyllum P. Variation in nitrate and sulphate had maximum positive influence on expression of inophyllums A and C and vitamins had maximum positive influence on expression of inophyllums A, C and B. (C) 2009 Elsevier Ltd. All rights reserved.

}, keywords = {Calophyllum inophyllum, dipyranocoumarins, Expression pattern, HPLC, Medium components, Suspension culture}, issn = {1359-5113}, doi = {10.1016/j.procbio.2009.03.005}, author = {Pawar, Kiran D. and Thengane, Shubhada Ratnakar} } @article { ISI:000270410800024, title = {Influence of process variables on growth of ZnO nanowires by cathodic electrodeposition on zinc substrate}, journal = {Thin Solid Films}, volume = {517}, number = {24}, year = {2009}, month = {OCT}, pages = {6605-6611}, publisher = {ELSEVIER SCIENCE SA}, address = {PO BOX 564, 1001 LAUSANNE, SWITZERLAND}, abstract = {

Influence of the deposition duration and electrolyte concentration on the structural and morphological features of the ZnO thin films, grown by cathodic electrodeposition on zinc substrate followed by annealing in air at 400 degrees C, have been investigated. The surface morphology of the as-synthesized films shows two distinct features, presence of {\textquoteleft}2-dimensional nanosheets{\textquoteright} on the area near the electrolyte-air interface and {\textquoteleft}granular{\textquoteright} nanostructures, below the interface region. However, upon annealing, the formation of ZnO nanowires, possessing length of several microns and diameter less than 20 nm, on the entire substrate is observed. The X-ray and selected area electron diffraction patterns clearly confirm the polycrystalline nature of the ZnO nanowires. (C) 2009 Elsevier B.V. All rights reserved.

}, keywords = {Annealing, Electrodeposition, Nanowires, photoluminescence, scanning electron microscopy, transmission electron microscopy, Zinc oxide}, issn = {0040-6090}, doi = {10.1016/j.tsf.2009.04.046}, author = {Sheini, Farid Jamali and Mulla, Imtiaz S. and Joag, Dilip S. and More, Mahendra A.} } @article { ISI:000265833600006, title = {On the influence of spatial heterogeneity on an internal boundary layer at a short fetch}, journal = {Journal of Earth System Science}, volume = {118}, number = {1}, year = {2009}, month = {FEB}, pages = {61-70}, publisher = {INDIAN ACAD SCIENCES}, address = {C V RAMAN AVENUE, SADASHIVANAGAR, P B \#8005, BANGALORE 560 080, INDIA}, abstract = {

Surface layer meteorological data collected at a coastal site, at Vasco-Da-Gama (15A degrees 21{\textquoteright}N, 73A degrees 51{\textquoteright}E, 58.5m MSL) (13-18 July, 2002) with prevailing southwesterly surface winds are analyzed to study the characteristics of internal boundary layer at a short fetch using an instrumented tower (9 m). The spectral and turbulence characteristics of wind are compared with earlier measurements made at a comparatively homogeneous terrain and the standards available in literature. The study show the smaller eddies in the vertical velocity spectrum attains equilibrium with the underlying surface at a short fetch itself and follows spectral similarity. However, this is not followed by longitudinal and transverse velocity spectra under unstable as well as stable conditions.

}, keywords = {heterogeneity, IBL, sea-land interface, wind spectra}, issn = {0253-4126}, doi = {10.1007/s12040-009-0006-9}, author = {Murthy, B. S. and Latha, R. and Sukumaran, Cini and Shivaji, A. and Sivaramakrishnan, S.} } @article { ISI:000272134300006, title = {Interaction of alpha-mannosidase from aspergillus fischeri with glycosidase inhibitors, metal ions and group specific reagents}, journal = {Research Journal of Biotechnology}, volume = {4}, number = {4}, year = {2009}, month = {NOV}, pages = {39-48}, publisher = {RESEARCH JOURNAL BIOTECHNOLOGY}, address = {SECTOR A-80, SCHEME NO 54, VIJAY NAGAR, A B ROAD, INDORE, 452 010 MP, INDIA}, abstract = {

As an initial step towards using alpha-mannosidase as a target against anticancer drugs, inhibition studies of a model enzyme, class II alpha-mannosidase from Aspergillus fischeri in presence of polyhydroxy piperidine derived glycosidase inhibitors, metal ions and amino acid specific reagents were carried out to reveal the sensitivity of the enzyme. Three of the derivatives (Compound 20, 32 and 39)(11) showed competitive inhibition (K(i) =45, 48 and 235 mu M) and the binding of the inhibitors to the enzyme was entropically driven. Among the metal ions checked, Cu(++) (K(i) = 21nm) and Se(++) ions (K(i) = 32 mu M) showed noncompetitive and Co(++) (K(i) = 1.195 mM) showed competitive inhibition of the enzyme activity with insignificant change in the secondary structure of the protein. The above studies exhibit the Potential of the enzyme in studying anticancer drugs. Treatment of the enzyme with group specific reagents showed the presence of carboxylate, Arg and Cys at the active site. Substrate protection studies and kinetics of the modified enzyme confirmed the above results. Trp and His at the active site were observed to be in proximity.

}, keywords = {active-site, alpha-Mannosidase, Chemical modification, Glycosidase inhibitors, metal ions}, issn = {0973-6263}, author = {Shashidhara, K. S. and Gaikwad, S. M. and Khan, Mohammad Islam and Bharadwaj, Kishor Chandra and Pandey, G.} } @article { ISI:000264897200035, title = {Interfacial and physico-chemical properties of polymer-supported CdS center dot ZnS nanocomposites and their role in the visible-light mediated photocatalytic splitting of water}, journal = {Journal of Colloid and Interface Science}, volume = {333}, number = {1}, year = {2009}, month = {MAY}, pages = {263-268}, publisher = {ACADEMIC PRESS INC ELSEVIER SCIENCE}, address = {525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA}, abstract = {

Nano-composite CdS center dot ZnS moieties coated over polyester strip were found to exhibit better visible-light-mediated photo-activity for splitting of water, as compared to corresponding pure CdS or ZnS containing coupons. This increase in activity depended upon the mol ratio of the two component sulphides in a particular sample. HRTEM experiments revealed the presence of 1-3 nm size CdS particles embedded over larger size ZnS clusters, the composite samples thus functioning as a highly dispersed guest-host system. In the case of CdS and ZnS dispersed individually over polyester, average crystallite size was found to be around 5 and 15 rim, respectively. A blue shift was observed in the UV-vis absorption spectrum of US oil addition of ZnS, in conformation with the quantum size effects. Powder XRD, electron diffraction and XPS Studies showed that the nanocomposites were comprised of the face-centered cubic (alpha) phases of both US and ZnS in a close contact with each other. At the same time, certain solid solution phases, i.e. Cd(1-x)Zn(x)S. were generated at the interfaces of these two semiconductors. Our Study demonstrates that the increase in the number of reaction sites due to smaller size of US particles and the micro-structural properties associated with the nanostructured US or CdS/ZnS interfaces may together play a vital role in the augmented catalytic activity of CdS center dot ZnS composite photocatalysts. (c) 2009 Elsevier Inc. All rights reserved.

}, keywords = {CdS center dot ZnS nanocomposites, Photocatalytic activity, Role of microstructural properties, Splitting of water}, issn = {0021-9797}, doi = {10.1016/j.jcis.2009.01.037}, author = {Deshpande, Aparna and Shah, Pallavi and Gholap, Ramkrishna S. and Gupta, Narendra M.} } @article { ISI:000272338600007, title = {Interfacial reactivity of {\textquoteleft}{\textquoteleft}on water{\textquoteright}{\textquoteright} reactions in the presence of alcoholic cosolvents}, journal = {Journal of Physical Chemistry A}, volume = {113}, number = {49}, year = {2009}, month = {DEC}, pages = {13685-13693}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

A detailed study of the variation in the interfacial reactivity and selectivity of {\textquoteleft}{\textquoteleft}on water{\textquoteright}{\textquoteright} reactions in the presence of increasing amounts of alcoholic cosolvents is discussed in the present work. The initial increase in the rates of {\textquoteleft}{\textquoteleft}on water{\textquoteright}{\textquoteright} reactions on the addition of alcoholic cosolvents is contrary to the sharp decrease in rates observed for homogeneous aqueous reactions. The existing theoretical framework is presented in terms of a typical {\textquoteleft}{\textquoteleft}on water{\textquoteright}{\textquoteright} process to enable a discussion of the experimental observations with reference to changing composition of the reaction medium. On the basis of the interesting observations of reactivity and selectivity variations with composition of the reaction medium, a simple {\textquoteleft}{\textquoteleft}signature{\textquoteright}{\textquoteright} characteristic for {\textquoteleft}{\textquoteleft}on water{\textquoteright}{\textquoteright} reactions is proposed.

}, issn = {1089-5639}, doi = {10.1021/jp906281g}, author = {Tiwari, Shraeddha and Kumar, Anil} } @article { ISI:000269926200012, title = {Intermediate hamiltonian hilbert space coupled cluster method: theory and pilot application}, journal = {International Journal of Quantum Chemistry}, volume = {109}, number = {13}, year = {2009}, month = {NOV}, pages = {2909-2915}, publisher = {JOHN WILEY \& SONS INC}, address = {111 RIVER ST, HOBOKEN, NJ 07030 USA}, abstract = {

The intermediate Hamiltonian state universal (Hilbert-space) coupled-cluster method is presented, using a formalism similar to that developed for the valence universal (Fock-space) approach. The method is expected to be applicable to many states not accessible by traditional multiroot multireference all-order size-extensive approaches. A pilot application to excited states of atomic beryllium shows good convergence and agreement with experiment and full CI values. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 2909-2915, 2009

}, keywords = {coupled cluster, Hilbert space, intermediate Hamiltonian}, issn = {0020-7608}, doi = {10.1002/qua.22155}, author = {Eliav, Ephraim and Borschevsky, Anastasia and Shamasundar, K. R. and Pal, Sourav and Kaldor, Uzi} } @article { ISI:000270136900080, title = {Intracellular biogenic silver nanoparticles for the generation of carbon supported antiviral and sustained bactericidal agents}, journal = {Langmuir}, volume = {25}, number = {19}, year = {2009}, month = {OCT}, pages = {11741-11747}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Intracellular silver nanoparticles produced by exposing silver ions to the fungus Aspergillus ochraceus were heat-treated in nitrogen environment to yield silver nanoparticles embedded in carbonaceous supports. This carbonaceous matrix embedded silver nanoparticles showed antimicrobial properties against both bacteria (Gram-positive and Gram-negative) and virus (M 13 phage virus). The bactericidal effects were noticed even after washing and repealed exposure of these carbon supported silver nanoparticles to fresh bacterial Cultures, revealing their sustained activity.

}, issn = {0743-7463}, doi = {10.1021/la901024p}, author = {Vijayakumar, P. S. and Bhagavatula L. V. Prasad} } @article { ISI:000267159700033, title = {Investigations on Ru doped ZnO: strain calculations and gas sensing study}, journal = {Sensors and Actuators B-Chemical}, volume = {139}, number = {2}, year = {2009}, month = {JUN}, pages = {466-470}, publisher = {ELSEVIER SCIENCE SA}, address = {PO BOX 564, 1001 LAUSANNE, SWITZERLAND}, abstract = {

Pure and ruthenium (Ru) doped nano-crystalline zinc oxide (ZnO) powders were synthesized by using well-known citrate gel route. Citric acid acts as a chelating agent and thus helps in the formation of nanoparticles. The detailed X-ray diffraction (XRD) studies using Hall equation reveal that in the nanoscale dimensions, incorporation of Ru modulates the lattice strain. It is interesting to note that on Ru doping, the compressive strain present in the undoped ZnO changes into tensile strain. We have tested the response of these specimens individually for reducing gases like H(2), LPG (liquefied petroleum gas), C(2)H(5)OH (ethanol), CO, acetone and oxidizing gases like NO, and Cl(2). Undoped ZnO responses perceptibly to LPG while Ru doped sample highly senses ethanol vapors. This might be due to either change in composition on Ru doping or/and difference between basicity of LPG and C(2)H(5)OH vapors. (C) 2009 Elsevier B.V. All rights reserved.

}, keywords = {Citrate gel, Ethanol sensor, LPG sensor, Nanomaterials, ruthenium}, issn = {0925-4005}, doi = {10.1016/j.snb.2009.03.068}, author = {Navale, Shalaka C. and Ravi, V. and Mulla, Imtiaz S.} } @article { ISI:000265804300014, title = {Ionization potential and structure relaxation of adenine, thymine, guanine and cytosine bases and their base pairs: a quantification of reactive sites}, journal = {Journal of Molecular Structure-Theochem}, volume = {902}, number = {1-3}, year = {2009}, month = {MAY}, pages = {96-102}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

We present density functional theory (DFT) calculations using B3LYP/6-31++G** method to show relaxation in geometry of base pairs on cation radical formation. The changes in hydrogen bond length and angles show that in the cationic radical form the structure of the base pairs relaxes due to the distribution of charge. According to a recent study. it has been found that, upon excitation hole transfer from base to sugar occurs which results in sugar radical formation and leads to strand breakage 145] [A. Kumar, M.D. Sevilla, J. Phys. Chem. B 110 (2006) 24181]. One hydrogen bond increases, while the other decreases in Adenine-Thymine (AT) base pair and in case of Guanine-Cytosine (GC) base pair. one bond increases and other two decrease. Same is the case with bond angles for both the base pairs. Analysis of the electron density map of Singly Occupied Molecular Orbital (SOMO) reveals that electron is transferred mainly from adenine and guanine bases in the cationic radical formation of AT and CC base pair, respectively. The reactive sites of bases have been analyzed using condensed Fukui functions in a relaxed and frozen core approximation. The effects of relaxation on the reactivity indices are also analyzed. (C) 2009 Elsevier B.V. All rights reserved.

}, keywords = {Base-pairs, DNA bases, Fukui function, H-bond length, Ionization potential}, issn = {0166-1280}, doi = {10.1016/j.theochem.2009.02.018}, author = {Mishra, Deepti and Pal, Sourav} } @article { ISI:000266411800024, title = {Isostructural molecular strings linked via conserved dipolar (ether) O center dot center dot center dot C=O short contacts in conformational polymorphs of racemic 2,4-di-O-acetyl-6-O-tosyl-myo-inositol 1,3,5-orthoesters}, journal = {CrystEngComm}, volume = {11}, number = {6}, year = {2009}, month = {JAN}, pages = {1022-1029}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Conformational dimorphs of racemic 2,4-di-O-acetyl-6-O-tosyl-myo-inositol 1,3,5-orthoformate and its orthoacetate analogue were characterized using single crystal X-ray diffraction, thermal analysis and hot-stage microscopy techniques. In these polymorphs, the tosyl group adopted different conformations due to the rotation about the O-S bond. A significant variation in the torsion angle for the tosyl group (similar to 56 degrees) was observed for Form II crystal of the orthoformate derivative, which exhibited an intramolecular dipolar S=O center dot center dot center dot C=O (sulfonyl-carbonyl) short contact. An interesting feature in all conformational polymorphs is the formation of an isostructural string (despite the differences in the orientation of the tosyl group) linked via dipolar (ether) O center dot center dot center dot C=O contacts, which is further stitched by other weak interactions to form different layers in their crystal lattice.

}, issn = {1466-8033}, doi = {10.1039/b818888b}, author = {Manoj, Kochunnoonny and Gonnade, Rajesh G. and Bhadbhade, Mohan M. and Shashidhar, Mysore S.} } @article { ISI:000268053200010, title = {Isothermal crystallization and melting behavior of polypropylene/layered double hydroxide nanocomposites}, journal = {Thermochimica Acta}, volume = {491}, number = {1-2}, year = {2009}, month = {JUL}, pages = {63-70}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

The effect of layered double hydroxide (LDH) nanolayers on the crystallization behavior of polypropylene (PP) was studied based on the preparation of nanocomposites by a melt intercalation method. The isothermal crystallization kinetics and subsequent melting behavior of PP/LDH hybrids were studied with differential scanning calorimetry (DSC), polarized optical microscopy (POM), and wide-angle X-ray diffraction (WAXD). Studies revealed that the LDH promoted heterogeneous nucleation, accelerating the crystallization of PR The Avrami equation successfully describes the isothermal crystallization kinetics of PP/LDH hybrids and signifies heterogeneous nucleation in crystal growth of PR The varying values of Avrami exponent (n) and half crystallization time (t(1/2)) of PP and PP/LDH hybrids describes overall crystallization behavior. The crystallite size (D(hkl)) and distribution of different crystallites in PP varied in presence of LDH. A significant increase in melting temperature is observed for PP/LDH hybrids. The POM showed that smaller and less perfect crystals were formed in nanocomposites because of molecular interaction between PP chains and LDH. The value of fold surface free energy (sigma(e)) of PP chains decreased with increasing LDH content. Finally, the overall results signify that LDH at nanometer level acted as nucleating agent and accelerate the overall crystallization process of PR (C) 2009 Elsevier B.V. All rights reserved.

}, keywords = {Isothermal crystallization, Layered double hydroxide, Melting behavior, Polypropylene nanocomposites}, issn = {0040-6031}, doi = {10.1016/j.tca.2009.03.002}, author = {Lonkar, Sunil P. and Singh, R. P.} } @article { ISI:000266930900034, title = {Iterative approach to enantiopure syn/anti-1,3-polyols via proline-catalyzed sequential alpha-aminoxylation and horner-wadsworth-emmons olefination of aldehydes}, journal = {Organic Letters}, volume = {11}, number = {12}, year = {2009}, month = {JUN}, pages = {2611-2614}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Iterative use of proline-catalyzed tandem alpha-aminoxylation and HWE olefination of aldehydes provided a simple access to 1,3-polyols. The feasibility of this approach is initially studied to synthesize syn- and anti-1,3-diols and is further extended to a syn/syn-1,3,5-triol at a useful level of asymmetric induction and yield. Its usage is Illustrated by the short synthesis of a hydroxylactone pheromone component, (2S,3S)-2-hydroxyhexylcyclopentanone.

}, issn = {1523-7060}, doi = {10.1021/ol900868v}, author = {Kondekar, Nagendra B. and Kumar, Pradeep} } @article { ISI:000280570900070, title = {Identification of two flavin monooxygenases from an effluent treatment plant sludge metagenomic library}, journal = {Bioresource Technology}, volume = {101}, number = {21}, year = {2010}, month = {NOV}, pages = {8481-8484}, publisher = {ELSEVIER SCI LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND}, abstract = {

Oxygenases are useful for the production of many industrially important molecules. Screening of an effluent treatment plant (ETP) sludge metagenomic library identified two clones encoding proteins, B1 and B2, with similarity to putative Flavin monooxygenases from Mesorhizobium loti and Sphingomonas wittichi, respectively. The deduced amino acid sequences show only 20\% identity, but both have a paired Rossman fold and a flavin monooxygenase (FMO) motif. B1 and B2 appear to be members of the Flavin-containing monooxygenase and the Baeyer-Villiger monooxygenases subfamilies, respectively. When expressed in Escherichia coli, the two clones produced activities that oxidized indole to a mixture of indigo and indirubin pigments. These results suggest that B1 and B2 have potential as a biocatalyst in indigo/indirubin production. (C) 2010 Elsevier Ltd. All rights reserved.

}, keywords = {Indigo, Indirubin, Metagenome, Metagenomic, Monooxygenase}, issn = {0960-8524}, doi = {10.1016/j.biortech.2010.06.025}, author = {Singh, Ajit and Chauhan, Nar Singh and Thulasiram, H. V. and Taneja, Vibha and Sharma, Rakesh} } @article { ISI:000273895500012, title = {Immobilized palladium nanoparticles catalyzed oxidative carbonylation of amines}, journal = {Industrial \& Engineering Chemistry Research}, volume = {49}, number = {3}, year = {2010}, note = {Joint 7th International Symposium on Catalysis in Multiphase Reactors (CAMURE-7)/6th International Symposium on Multifunctional Reactors (ISMR-6), Montreal, CANADA, AUG 23-26, 2009}, month = {FEB}, pages = {1027-1032}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Catalytic application of immobilized palladium nanoparticles for synthesis or ureas by oxidative carbonylation of amines has been investigated. This is the first report oil oxidative carbonylation of amines to ureas using immobilized palladium nanoparticles catalyst. The palladium nanoparticles were immobilized on a NaY zeolite support through 3-aminopropyl-trimethoxysilane (APTS) as anchoring agent. The [Pd]-APTS-Y catalyst along with NaI promoter showed high conversion and selectivity to the desired urea products over several amine compounds including ail example of an aliphatic amine precursor even at 333 K. The immobilized catalyst was easily separated and recycled several times without any loss of activity. The role of different solvents, iodide promoters, iodide to Pd ratio, concentration of substrates, and temperature on the overall yield of the reaction was also investigated.

}, issn = {0888-5885}, doi = {10.1021/ie9007024}, author = {Didgikar, Mahesh R. and Roy, Debdut and Gupte, Sunil P. and Joshi, Sunil S. and Chaudhari, Raghunath V.} } @article { ISI:000274929000006, title = {In situ encapsulation of pt nanoarchitectures of varying morphologies in mesoporous compounds}, journal = {Chemistry of Materials}, volume = {22}, number = {5}, year = {2010}, month = {MAR}, pages = {1633-1639}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Nanoparticle morphology could be engineered and fine-tuned based on a novel in situ template method Different shapes of platinum nanoparticles were obtained from very low concentrations of precursors and could be isolated exclusively inside the mesochannels of SBA-15 This was achieved by dispersing a platinum precursor in surfactant modified polymer to different extents and using these composite materials as templates for the formation of mesoporous silica [PtCl(6)](2-) interacts with the cationic headgroup of the surfactant and facilitates the isolation of precursors within the composite template leading to the formation of nanoparticles molded by the walls of the mesochannels when calcined When this [PtCl(6)](2-)-surfactant-polymer micelle composite is aged for different duration, Pt nanoparticles of various morphologies like spheroids, nano rugby balls, and nanorods are obtained

}, issn = {0897-4756}, doi = {10.1021/cm9036499}, author = {Prashar, Atul K. and Hodgkins, Robert P. and Chandran, Jima N. and Rajamohanan, P. R. and Devi, R. Nandini} } @article { ISI:000285370100021, title = {In situ, on-resin synthesis of 8-Br/NH2 adeninyl peptide nucleic acid (PNA) oligomers and complementation studies with DNA}, journal = {Tetrahedron Letters}, volume = {51}, number = {50}, year = {2010}, month = {DEC}, pages = {6560-6564}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

A new, novel and efficient in situ synthesis of 8-aminoadeninyl PNA oligomers from corresponding 8-bromoadeninyl PNA oligomers is reported. The study of hybridisation properties of (8-Br/8-NH2) PNA oligomers with cDNA reveals substitution-site dependent stabilization of derived triplexes and duplexes. (C) 2010 Elsevier Ltd. All rights reserved.

}, issn = {0040-4039}, doi = {10.1016/j.tetlet.2010.10.040}, author = {Vysabhattar, Raman and Ganesh, Krishna N.} } @article { ISI:000280090500014, title = {In vitro regeneration of semecarpus anacardium L. from axenic seedling-derived nodal explants}, journal = {Trees-Structure and Function}, volume = {24}, number = {4}, year = {2010}, month = {AUG}, pages = {733-742}, publisher = {SPRINGER}, address = {233 SPRING ST, NEW YORK, NY 10013 USA}, abstract = {

Semecarpus anacardium (Anacardiaceae), a deciduous forest tree, is a potent source of medicinal compounds. Poor seed viability of this species limits the conventional propagation practice. Proliferation of shoots from axillary meristem was achieved in semisolid WPM medium supplemented with BAP 4.44 mu M and KN 4.64 mu M. Factors including culture vessels, gelling agents and antioxidants were identified and optimized for proliferation and growth of shoots in vitro. Cotton-plugged culture vessels were more favorable. Phytagel 0.2\% as gelling agent and activated charcoal 0.2\% as antioxidant were superior to other agents and antioxidants tested. All the shoots rooted in half-strength WPM liquid medium with IBA 2.46 mu M. Rooted shoots survived (91\%) in the soil-sand 1:1 mixture. Ex vitro rooting of shoots and hardening of plants were achieved in 80\% of the explants in the soil-sand mixture. Hardened plants were maintained in a greenhouse. This is the first report on in vitro regeneration of Semecarpus anacardium.

}, keywords = {Antioxidants, Culture vessels, Ex vitro rooting, Gelling agents, Medicinal tree, micropropagation}, issn = {0931-1890}, doi = {10.1007/s00468-010-0443-8}, author = {Panda, Bhuban Mohan and Hazra, Sulekha} } @article { ISI:000275328500024, title = {Increase in backbone mobility of the VTS1p-SAM domain on binding to SRE-RNA}, journal = {Journal of Molecular Biology}, volume = {396}, number = {3}, year = {2010}, month = {FEB}, pages = {732-746}, publisher = {ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD}, address = {24-28 OVAL RD, LONDON NW1 7DX, ENGLAND}, abstract = {

The sterile alpha motif (SAM) domain of VTS1p, a posttranscriptional gene regulator, belongs to a family of SAM domains conserved from yeast to humans. Even though SAM domains were originally classified as protein-protein interaction domains, recently, it was shown that the yeast VTS1p-SAM and the SAM domain of its Drosophila homolog Smaug can specifically recognize RNA hairpins termed Smaug recognition element (SRE). Structural studies of the SRE-RNA complex of VTS1p-SAM revealed that the SAM domain primarily recognizes the shape of the RNA fold induced by the Watson-Crick base-pairing in the RNA pentaloop. Only the central G nucleotide is specifically recognized. The VTS1p-SAM domain recognizes SRE-RNAs with a CNGGN pentaloop where N is any nucleotide. The C1-G4 base pair in the wild type can be replaced by any pair of nucleotides that can form base pairs even though the binding affinity is greatest with a pyrimidine in position 1 and a purine in position 4. The interaction thus combines elements of sequence-specific and non-sequence-specific recognitions. The lack of structural rearrangements in either partner following binding is rather intriguing, suggesting that molecular dynamics may play an important role in imparting relaxed specificity with respect to the exact combination of nucleotides in the loop, except for the central nucleotide. In this work, we extend our previous studies of SRE-RNA interaction with VTS1p, by comparing the dynamics of the VTS1p-SAM domain both in its free form and when bound to SRE-RNA. The 1 5 N relaxation studies of backbone dynamics suggest the presence of a dynamic interaction interface, with residues associated with specific G3 recognition becoming more rigid on RNA binding while other regions attain increased flexibility. The results parallel the observations from our studies of dynamics changes in SRE-RNA upon binding to VTS1p-SAM and shows that molecular dynamics could play a crucial role in modulating binding affinity and possibly contribute to the free energy of the interaction through an entropy-driven mechanism. (C) 2009 Elsevier Ltd. All rights reserved.

}, keywords = {(15)N relaxation, NMR, protein-RNA interaction, SRE-RNA, VTS1p-SAM domain}, issn = {0022-2836}, doi = {10.1016/j.jmb.2009.12.004}, author = {Ravindranathan, Sapna and Oberstrass, Florian C. and Allain, Frederic H. T.} } @article { ISI:000278307300007, title = {Influence of filler size and morphology in controlling the thermal emissivity of aluminium/polymer composites for space applications}, journal = {Materials Science and Engineering B-Advanced Functional Solid-State Materials}, volume = {168}, number = {1-3, SI}, year = {2010}, note = {Conference on Specialty Advanced Materials and Polymers for Aerospace and Defense and Applications (SAMPADA-2008), Mat Res Soc Singapore, Singapore, SINGAPORE, JUL 03-08, 2005}, month = {APR}, pages = {40-44}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

The paper has addressed the problem of controlling the thermal emissivities from metal/polymer composites prepared by solution method. Aluminium is used as a filler and polystyrene as a polymer-matrix. Aluminium particles, with micrometer and nanometer dimensions having different morphologies, were employed. The values of emissivities were reduced when the coarse grains and flakes of aluminium were used as fillers, whereas, no significant change was observed when nano-aluminium was used in the composite. Dielectric dispersion for the composites was measured and the results are analysed in view of Fresnel relation. The differences in the values of dielectric constants, between the experimentally measured and those which can be predicted theoretically, are thought to arise from the interfacial polarization. (C) 2009 Elsevier B.V. All rights reserved.

}, keywords = {Camouflaging, Composite, dielectric constant, Infra-red, Thermal emissivity}, issn = {0921-5107}, doi = {10.1016/j.mseb.2009.11.009}, author = {Babrekar, Harshada A. and Kulkarni, Naveen V. and Jog, Jyoti Prakash and Mathe, Vikas L. and Bhoraskar, S. V.} } @article { ISI:000272308600054, title = {Influence of palladium on gas-sensing performance of magnesium ferrite nanoparticles}, journal = {Materials Chemistry and Physics}, volume = {119}, number = {1-2}, year = {2010}, month = {JAN}, pages = {319-323}, publisher = {ELSEVIER SCIENCE SA}, address = {PO BOX 564, 1001 LAUSANNE, SWITZERLAND}, abstract = {

Commercial ferrites with high densities are mostly used in the electromagnetic devices, which require high temperature synthesis. In this article the gas-sensing characteristics of pure and Pd-doped MgFe(2)O(4) powder has been discussed. The synthesis has been carried out by using a simple molten salt method. This method facilitates rapid synthesis at comparatively lower temperature enabling formation of nanostructures, suitable for the gas-sensing application. Various physicochemical techniques have been used for the characterization of samples. X-ray diffraction analysis confirmed the single-phase formation of pure and Pd-doped MgFe(2)O(4) having crystallite size 15-20 nm. Pure MgFe(2)O(4) showed highest responses towards liquid petroleum gas (LPG) at 350 degrees C while, on doping with Pd the highest response shifted towards lower operating temperature of similar to 200 degrees C. Pure MgFe(2)O(4) exhibited some response towards 200 ppm of LPG which markedly increased on doping of palladium (Pd). The probable mechanism is proposed to explain the selective response towards LPG. (C) 2009 Elsevier B.V. All rights reserved.

}, keywords = {Doping, Ferrite, LPG sensor, Molten salt synthesis, Nanostructures}, issn = {0254-0584}, doi = {10.1016/j.matchemphys.2009.09.004}, author = {Darshane, Sonali L. and Mulla, Imtiaz S.} } @article { ISI:000273051800057, title = {Influence of plane wave cut-off on structural and electronic properties in Sn-BEA and Ti-BEA zeolite water molecule interaction}, journal = {Chemical Physics Letters}, volume = {484}, number = {4-6}, year = {2010}, month = {JAN}, pages = {374-379}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Periodic systems are best described by the pseudo-potential methods. However, the accuracy of its description depends on the cut-off of plane wave basis. This is much more critical in the case of weak interactions, where a clear understanding on the influence of plane wave cut-off on the structural and electronic properties is not readily available in the literature. In the present work, we have taken a metal substituted beta zeolite-H2O complex for understanding this objective. Our studies show that while a lower cut-off of 500 eV is sufficient for the convergence of the structural parameters, description of energy-dependent properties necessitates a high cut-off value. (C) 2009 Elsevier B.V. All rights reserved.

}, issn = {0009-2614}, doi = {10.1016/j.cplett.2009.11.041}, author = {Kulkarni, Bhakti S. and Krishnamurty, Sailaja and Pal, Sourav} } @article { ISI:000281448900066, title = {Influence of structure of organic modifiers and polyurethane on the clay dispersion in nanocomposites via in situ polymerization}, journal = {Journal of Applied Polymer Science}, volume = {118}, number = {3}, year = {2010}, month = {NOV}, pages = {1774-1786}, publisher = {JOHN WILEY \& SONS INC}, address = {111 RIVER ST, HOBOKEN, NJ 07030 USA}, abstract = {

Influence of polyurethane (PU) structure on the nature of PU/clay nanocomposite was studied using varying amounts of trimethylol propane (TMP) as branching agent. The effect of hydroxyl groups in the modifier of organoclays on the structure of PU/clay nanocomposites was studied. Nanocomposites were characterized using wide-angle X-ray diffraction measurements (WAXD) and transmission electron microscopy (TEM). The results show that formation of completely exfoliated and well dispersed polyurethane/clay nanocomposites via in situ polymerization, is facilitated by the presence of tethering groups on the clay surface and an ability to form branched and crosslinked structures. Incorporation of long alkyl chains in addition to tethering hydroxyl groups in the modifier structure of the clay did not significantly improve the compatibility of linear PU with the clay. Intercalated thermoplastic polyurethane/clay nanocomposites, prepared using poly(caprolactone diol) as soft segment and isophorone diisocyanate and 1,4-butanediol as hard segments show increase in storage tensile moduli at temperatures before glass transition temperature when functional groups capable of chemically reacting with the growing polymer chains are present in the clay modifier. This is indicative of improved interaction of the polymer with the clay surface when the modifier has larger number of hydroxyl groups. (C) 2010 Wiley Periodicals, Inc. J Appl Polym Sci 118: 1774-1786, 2010

}, keywords = {intercalation and exfoliation, Nanocomposites, organoclay, polyurethane}, issn = {0021-8995}, doi = {10.1002/app.32500}, author = {Rama, Mallikarjuna Shroff and Swaminathan, Sivaram} } @article { ISI:000276563100089, title = {Influence of surface hydrophobicity on the esterification of fatty acids over solid catalysts}, journal = {Energy \& Fuels}, volume = {24}, year = {2010}, month = {MAR}, pages = {2154-2161}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

The relative roles of surface acidity and hydrophobicity in the methylation of fatty acids (C(8) - C(18)) to the corresponding methyl esters were investigated over three solid acid catalysts: Fe-Zn double-metal cyanide (DMC), sulfated zirconia (SZ), and Al-MCM-41. The esterification reaction was faster and the apparent activation energy was lower over SZ and Al-MCM-41 than on DMC because of their higher acid strength, specific surface area, and pore diameter. Over SZ and Al-MCM-41, the apparent activation energy for esterification increased with the chain length of the fatty acid. A reverse trend, however, was observed over DMC. The relative adsorption of methanol and fatty acids (compared to water) was higher on DMC than on SZ and Al-MCM-41. Hence, in addition to the acidic and textural properties, surface hydrophobicity and relative surface coverage by reactants/products also play an important role in reactions of long-chain fatty acids with alcohols on solid catalysts.

}, issn = {0887-0624}, doi = {10.1021/ef1001452}, author = {Satyarthi, Jitendra K. and Srinivas, Darbha and Ratnasamy, Paul} } @article { ISI:000275612000009, title = {Influence of zeolitic structure on photoreduction property and hydrogen evolution reaction}, journal = {International Journal of Hydrogen Energy}, volume = {35}, number = {5}, year = {2010}, month = {MAR}, pages = {1911-1920}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

A new photocatalytic material developed by supporting TiO(2) in combination with transition metal ion like cobalt and heteropolyacid (HPA) on the surface is facilitating enhanced photoreduction of water and methyl orange Zeolites being a solid acid play an important role in the electron transfer reaction, facilitated by the Lewis acid sites in the form of aluminium ions In the present work, four different zeolite matrices namely, NaY zeolite, ultrastable zeolite Y, beta zeolite and titanium silicate-1 have been used for the synthesis of new photocatalytic materials These materials have been evaluated for water splitting by an initial screening procedure using methyl orange photoreduction The photocatalyst containing Na Y has emerged as a potential photocatalyst with hydrogen evolution rate of 2730 mu mol/h/g of TiO(2) Hydrogen evolution was not observed for the composite photocatalysts synthesized using the other zeolite matrices It has been observed that physicochemical properties like Si/Al ratio, acidity and basicity of the zeolite support have a tremendous influence on the photoreduction property of these zeolite matrices (C) 2010 Professor T Nejat Veziroglu Published by Elsevier Ltd All rights reserved

}, keywords = {H(2) evolution, Lewis acidity, Si/Al ratio, water splitting, Zeolite structure}, issn = {0360-3199}, doi = {10.1016/j.ijhydene.2009.12.172}, author = {Chatti, Ravikrishna V. and Dubey, Nidhi and Joshi, Meenal V. and Labhsetwar, Nitin K. and Joshi, P. N. and Rayalu, Sadhana S.} } @article { ISI:000277404300005, title = {Interaction between ataxin-2 binding protein 1 and cubitus-interruptus during wing development in drosophila}, journal = {Developmental Biology}, volume = {341}, number = {2}, year = {2010}, month = {MAY}, pages = {389-399}, publisher = {ACADEMIC PRESS INC ELSEVIER SCIENCE}, address = {525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA}, abstract = {

Animal growth and development is dependent on reiterative use of key signaling pathways such as Hedgehog (Hh) pathway. It is widely believed that Cubitus-interruptus (Ci) mediates all functions of Hh pathway. Here we report that CG32062, the Drosophila homologue of Ataxin-2 Binding Protein 1 (dA2BP1), functions as a cofactor of Ci to specify intervein region between L3 and L4 veins of the adult wing. Specifically, Ci-mediated transactivation of knot/collier (kn) in this region of the developing wing imaginal disc is dependent on dA2BP1 function. Protein interaction studies and chromatin-immunoprecipiation experiments suggest that Ci helps dA2BP1 to bind kn promoter, which in turn may help Ci to activate kn expression. These results suggest a mechanism by which Ci may activate targets such as kn, which do not have classical Ci/Gli-binding sites. (C) 2010 Elsevier Inc. All rights reserved.

}, keywords = {CG32062, Collier, Hedgehog, Knot, SCA2}, issn = {0012-1606}, doi = {10.1016/j.ydbio.2010.02.039}, author = {Usha, N. and Shashidhara, L. S.} } @article { ISI:000281054300011, title = {Interaction of recombinant CanPIs with helicoverpa armigera gut proteases reveals their processing patterns, stability and efficiency}, journal = {Proteomics}, volume = {10}, number = {15}, year = {2010}, month = {JUL}, pages = {2845-2857}, publisher = {WILEY-V C H VERLAG GMBH}, address = {PO BOX 10 11 61, D-69451 WEINHEIM, GERMANY}, abstract = {

Six diverse representative Capsicum annuum (common name: hot pepper; Solanaceae) protease inhibitor genes, viz CanPI-5, -7, -13, -15, -19, and 22 comprising 1-4 inhibitory repeat domains (IRDs), were cloned and expressed in Pichia pastoris. The recombinant proteins were evaluated for their interactions with bovine trypsin, chymotrypsin, and Helicoverpa armigera gut proteases (HGP) using electrophoretic (native and denaturing) and mass spectrometric (MALDI-TOF-MS in combination with intensity fading assays) techniques. These techniques allow qualitative and semiquantitative analysis of multiple and processed IRDs of purified recombinant Capsicum annuum proteinase inhibitor (rCanPI) proteins. rCanPIs showed over 90\% trypsin inhibition, varying chymotrypsin inhibition depending on the number of respective IRDs and over 60\% inhibition of total HGP. rCanPI-15 that has only one IRD showed exceptionally low inhibition of these proteases. Interaction studies of rCanPIs with proteases using intensity fading-MALDI-TOF-MS revealed gradual processing of multi-IRD rCanPIs into single IRD forms by the action of HGP at the linker region, unlike their interactions with trypsin and chymotrypsin. Intensity fading-MALDI-TOF-MS assay showed that CanPI-13 and -15, possessing single IRD and expressed predominantly in stem tissue are degraded by HGP; indicating their function other than defense. In vitro and in vivo studies on rCanPI-5 and -7 showed maximum inhibition of HGP isoforms and their processed IRDs were also found to be stable in the presence of HGP. Even single amino acid variations in IRDs were found to change the HGP specificity like in the case of HGP-8 inhibited only by IRD-12. The presence of active PI in insect gut might be responsible for changed HGP profile. rCanPI-5 and -7 enhanced HGP-7, reduced HGP-4, -5, -10 expression and new protease isoforms were induced. These results signify isoform complexity in plant PIs and insect proteases.

}, keywords = {CanPI, H. armigera gut proteases, Intensity fading MALDI-TOF-MS, Pin-II, Plant proteomics, Plant-insect interaction}, issn = {1615-9853}, doi = {10.1002/pmic.200900853}, author = {Mishra, Manasi and Tamhane, Vaijayanti A. and Khandelwal, Neha and Kulkarni, Mahesh J. and Gupta, Vidya S. and Giri, Ashok P.} } @article {42454, title = {Intermolecular N-heterocyclic carbene-catalyzed hydroacylation of arynes}, journal = {Angewandte Chemie-International Edition}, volume = {49}, year = {2010}, month = {DEC}, pages = {9761{\textendash}9764}, abstract = {

A formal introduction: The conceptually new N-heterocyclic carbene catalyzed formal insertion of arynes into the Cformyl[BOND]H bond of aldehydes demonstrates the compatibility of nucleophilic NHCs with electrophilic arynes. This NHC-catalyzed hydroacylation of arynes allows the conversion of aliphatic, α,β-unsaturated, and aromatic aldehydes into aryl ketones; 27 examples and a preliminary mechanistic investigation are provided.

}, doi = {10.1002/anie.201005490}, author = {Biju, Akkattu T. and Glorius, Frank} } @article { ISI:000274449000021, title = {Intramolecular hydrogen abstraction in radicals derived from inositol 1,3-acetals: efficient access to cyclitols}, journal = {European Journal of Organic Chemistry}, number = {4}, year = {2010}, month = {FEB}, pages = {755-764}, publisher = {WILEY-V C H VERLAG GMBH}, address = {PO BOX 10 11 61, D-69451 WEINHEIM, GERMANY}, abstract = {

The benzylidene acetals obtained by cleavage of the orthobenzoate moiety in myo-mositol 1,3,5-orthobenzoate were used to prepare mono- as well as di-deoxy inositol derivatives via their xanthates. The dideoxygenation is a result of intramolecular abstraction of the benzylidene acetal hydrogen and subsequent cleavage of the acetal ring. Such a cleavage does not take place in analogous acetals derived from other orthoesters. The 1,3-acetals derived from myoinositol 1,3,5-orthoesters were also used to prepare neo-inositol and isomeric deoxy-amino inositols, Most of the reactions in these synthetic sequences starting from myo-inositol give one product in each step. The results presented here show that myo-inositol 1,3,5-orthobenzoate offers many advantages over other orthoesters for the synthesis of cyclitol derivatives from myo-inositol.

}, keywords = {cyclitols, Deoxygenation, Inosamine, Inositol, Radical reactions, Radicals, Xanthate}, issn = {1434-193X}, doi = {10.1002/ejoc.200901156}, author = {Murali, Chebrolu and Gurale, Bharat P. and Shashidhar, Mysore S.} } @article { ISI:000277784300022, title = {Inverse magnetocaloric effect in sol-gel derived nanosized cobalt ferrite}, journal = {Applied Physics A-Materials Science \& Processing}, volume = {99}, number = {2, SI}, year = {2010}, month = {MAY}, pages = {497-503}, publisher = {SPRINGER}, address = {233 SPRING ST, NEW YORK, NY 10013 USA}, abstract = {

The magnetocaloric properties of cobalt ferrite nanoparticles were investigated to evaluate the potential of these materials as magnetic refrigerants. Nanosized cobalt ferrites were synthesized by the method of sol-gel combustion. The nanoparticles were found to be spherical with an average crystallite size of 14 nm. The magnetic entropy change (Delta S (m)) calculated indirectly from magnetization isotherms in the temperature region 170-320 K was found to be negative, signifying an inverse magnetocaloric effect in the nanoparticles. The magnitudes of the Delta S (m) values were found to be larger when compared to the reported values in the literature for the corresponding ferrite materials in the nanoregime.

}, issn = {0947-8396}, doi = {10.1007/s00339-010-5573-8}, author = {Gopalan, E. Veena and Al-Omari, I. A. and Kumar, D. Sakthi and Yoshida, Yasuhiko and Joy, Pattayil Alias and Anantharaman, Maliemadom R.} } @article { ISI:000278905100015, title = {Investigation of gas permeation properties of systematically modified polybenzimidazoles by N-substitution}, journal = {Journal of Membrane Science}, volume = {357}, number = {1-2}, year = {2010}, month = {JUL}, pages = {134-142}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Gas permeation behavior of a series of thermally stable N-substituted polybenzimidazoles by systematically varying bulk and flexibility of the substituent was investigated. Two different PBIs having variation in their acid moiety, viz., PBI-I (based on isophthalic acid) and PBI-BuI (based on 5-tert-butyl isophthalic acid) were selected for N-substitution by alkyl groups possessing different bulk and flexibility. These substituent groups were methyl, n-butyl, methylene trimethylsilane and 4-tert-butylbenzyl. Pure gas sorption and permeability using H(2), N(2), O(2), CH(4) and CO(2) were investigated and correlated with physical properties of formed polymers. Estimation of dual-mode sorption parameters, coefficients of sorption, permeability and diffusion for different gases provided an insight towards effects of nature of a substituent group and parent PBI on governing gas sorption and permeation properties. By changing the substituent group, diffusivity coefficients was found to vary to a larger extent than the solubility coefficient. This significantly enhanced gas permeability for different gases by 1.2-129 times than that of parent PBIs. The permselectivity P(O2)/P(N2) was increased (up to 237\%), while for other gas pairs, it was decreased to a different extent. (C) 2010 Elsevier B.V. All rights reserved.

}, keywords = {Diffusion, Gas permeation, N-Substitution, Polybenzimidazole, Sorption}, issn = {0376-7388}, doi = {10.1016/j.memsci.2010.04.014}, author = {Kumbharkar, Santosh C. and Kharul, Ulhas K.} } @article {42812, title = {Investigation of magnetic anisotropy in Co nanoparticles using ferromagnetic resonance technique}, journal = {Journal of Physics: Conference Series}, volume = {200}, year = {2010}, month = {JAN}, abstract = {

Using ferromagnetic resonance (FMR) technique, we have investigated the temperature dependence and angular dependence of line width and resonance magnetic field of Co nanoparticles capped with novel alkane carboxylic acids of varying chain lengths. The magnetic properties such as blocking temperature and anisotropy sensitively depend on the chain length as evidenced by the temperature dependence of line width. These results indicate that the magnetic properties of these samples are critically governed by the interparticle interactions which are decided by the chain length. The presence of anisotropy even up to very high temperature above the blocking temperature observed in these studies confirms the presence of inter-particle magnetic interactions as well as intra-particle exchange interaction between the core and shell regions as evidenced by our earlier ac susceptibility and transverse susceptibility measurements on similar system.

}, doi = {10.1088/1742-6596/200/7/072088}, author = {Sendilkumar, A. and Kasture, Manasi and Patel, Pitamber and Ramana, Chepuri V. and Bhagavatula L. V. Prasad and Srinath, S.} } @article { ISI:000283349200004, title = {Investigations of CdS and Ag-CdS nanoparticles by X-ray photoelectron spectroscopy}, journal = {Applied Surface Science}, volume = {257}, number = {5}, year = {2010}, month = {DEC}, pages = {1390-1394}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

In the present report, CdS and Ag-CdS nanoparticles were synthesized using cysteine as a capping agent. Surface properties CdS and Ag-CdS nanoparticles were studied by X-ray photoelectron spectroscopy (XPS). XPS study of CdS nanoparticles was carried out as a function of pH and for a refluxed sample at pH 11.2. Effect of dopant concentration on surface properties of Ag-CdS nanoparticles was also studied for as prepared samples as well as for annealed sample at 2\% doping. Effect of pH, dopant concentration, and effect of particle size on different sulfur species present in the system was studied. Features of Cd 3d, S 2p and Ag 3d core level have been discussed in detail. (C) 2010 Elsevier B.V. All rights reserved.

}, keywords = {Ag-CdS, CdS, Cysteine, XPS}, issn = {0169-4332}, doi = {10.1016/j.apsusc.2010.08.035}, author = {Thakur, Priya and Joshi, Satyawati S. and Patil, K. R.} } @article { ISI:000279017900002, title = {Ionic liquids: new materials with wide applications}, journal = {Indian Journal of Chemistry Section A-Inorganic Bio-Inorganic Physical Theoretical \& Analytical Chemistry}, volume = {49}, number = {5-6, SI}, year = {2010}, month = {MAY}, pages = {635-648}, publisher = {NATL INST SCIENCE COMMUNICATION-NISCAIR}, address = {DR K S KRISHNAN MARG, PUSA CAMPUS, NEW DELHI 110 012, INDIA}, abstract = {

Ionic liquids have emerged as possible substitutes for volatile organic solvents and have found many applications in a variety of research areas. In this review, an effort has been made to discuss the special properties of ionic liquids that render these unique solvent media useful in chemical transformations, electrochemical applications, extractions, etc.

}, keywords = {Chemical processes, Electrochemical devices, ionic liquids, Physicochemical properties, Solvent properties, viscosity}, issn = {0376-4710}, author = {Khupse, Nageshwar D. and Kumar, Anil} } @article { ISI:000277159800001, title = {Irreverence and Indian science}, journal = {Science}, volume = {328}, number = {5978}, year = {2010}, month = {APR}, pages = {547}, publisher = {AMER ASSOC ADVANCEMENT SCIENCE}, address = {1200 NEW YORK AVE, NW, WASHINGTON, DC 20005 USA}, issn = {0036-8075}, doi = {10.1126/science.1191057}, author = {Mashelkar, Raghunath Anant} } @article { ISI:000280541800020, title = {Isochroman- and 1,3-dihydroisobenzofuran-annulation on carbohydrate templates via [2+2+2]-cyclotrimerization and synthesis of some tricyclic nucleosides}, journal = {Tetrahedron}, volume = {66}, number = {32}, year = {2010}, month = {AUG}, pages = {6085-6096}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

The synthesis of enantiopure tricyclic systems comprising isochroman or dihydroisobenzofuran units integrated with sugar templates has been documented. The alkyne cylotrimerization reaction has been employed with easily accessible sugar diynes for the key bicyclic ring construction and thus a provision to alter the functional groups on the newly formed aromatic rings. By selecting two representative trimerization products, we have synthesized the tricyclic nucleosides by simple synthetic manipulations. (c) 2010 Elsevier Ltd. All rights reserved.

}, keywords = {Dihydroisobenzofuran, Dihydroisobenzopyran, Modified nucleosides, Vorbruggen reaction, [2+2+2] cyclotrimerization}, issn = {0040-4020}, doi = {10.1016/j.tet.2010.06.011}, author = {Suryawanshi, Sharad B. and Dushing, Mangesh P. and Gonnade, Rajesh G. and Ramana, C. V.} } @article { ISI:000279787200004, title = {Isolation, structure, and functional elucidation of a modified pentapeptide, cysteine protease inhibitor (CPI-2081) from streptomyces species 2081 that exhibit inhibitory effect on cancer cell migration}, journal = {Journal of Medicinal Chemistry}, volume = {53}, number = {14}, year = {2010}, month = {JUL}, pages = {5121-5128}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Cysteine proteases play an important role in cell migration and tumor metastasis. Therefore, their inhibitors are of colossal interest, having potential to be developed as effective antimetastatic drugs for tumor chemotherapy. Traditionally, secondary metabolites from streptomyces show a wide range of diversity with respect to their biological activity and chemical nature. In this article, we have described the characterization of small molecule cysteine protease inhibitor, CPI-2081 (compound 1), a mixture of two novel pentapeptides, compound 1a (736.71 Da), and compound 1b (842.78 Da), isolated from Streptomyces species NCIM2081, following solvent extraction and repeated HPLC based on C18 chemistry, and completely characterized using a variety of both ID and 2D NMR spectroscopy. Further, it was found that nanomolar concentration of compound 1 is able to inhibit papain hydrolytic activity. Also, compound 1 significantly inhibits tumor cell migration at sub cytotoxic concentration, indicating its remarkable potential to be developed as antimetastatic drug, which will make chemotherapy more localized and specific, thereby minimizing the hazardous side effects on normal tissues.

}, issn = {0022-2623}, doi = {10.1021/jm9014179}, author = {Singh, Jay Prakash and Tamang, Sudarsan and Rajamohanan, P. R. and Jima, N. C. and Chakraborty, Goutam and Kundu, Gopal C. and Gaikwad, Sushama M. and Khan, Mohammad Islam} } @article { ISI:000291709500006, title = {Identification of sublattice damages in swift heavy ion irradiated N-doped 6H-SiC polytype studied by solid state NMR}, journal = {Journal of Physical Chemistry B}, volume = {115}, number = {24}, year = {2011}, month = {JUN}, pages = {7766-7772}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

We have studied N-doped 6H-SiC in its pristine and Swift Heavy Ion (SHI) irradiated (150 MeV Ag12+ ions) forms by solid state Nuclear Magnetic Resonance (NMR) at 7.01 T using C-13 and Si-29 as probe nuclei under magic angle spinning. We show that increased levels of nitrogen doping, than used before, lead to the observation of Knight shifts emanating from an increase in electron density in the conduction band, which in C-13 far exceed those in Si-29 MAS spectra. We have rationalized the differential effects in the MAS spectra and site-dependent paramagnetic shifts in terms of the nitrogen doping at the A, B, and C lattice sites. N-doping has a profound effect on Si-29 spin-lattice relaxation, and the site-dependent relaxation behavior is attributed to a difference in conduction electron properties at the different lattice sites. Si-29 T-1 measurements serve to identify the sublattice damages in SHI irradiated 6H-SiC. By determining the spin-lattice relaxation rates as a function of the SHI irradiation ion fluences, the change in relaxation behavior is correlated to the damage production mechanism. The sublattice damage leads to discernable changes in the interaction between the mobile unpaired electrons in the conduction band and the nuclear site, which profoundly influence the NMR relaxation properties. Our relaxation studies also provide evidence for site-dependent localized effects and a decrease in carrier spin density in the conduction band for the SHI irradiated 6H-SiC.

}, issn = {1520-6106}, doi = {10.1021/jp201367b}, author = {Viswanathan, E. and Kanjilal, D. and Sivaji, K. and Ganapathy, Subramanian} } @article { ISI:000294242600050, title = {Iminium ion cascade reaction in the total synthesis of (+)-vincadifformine}, journal = {Organic Letters}, volume = {13}, number = {17}, year = {2011}, month = {SEP}, pages = {4672-4675}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

An iminium ion triggered cascade reaction is described in the total synthesis of (+)-vincadifformine by the coupling of 3,3-substituted tetrahydropyridine and indole derivative. The strategy allows simultaneous construction of two new rings, three new sigma bonds, and two new stereogenic centers in one pot with complete stereochemical control.

}, issn = {1523-7060}, doi = {10.1021/ol201892j}, author = {Pandey, Ganesh and Kumara, Prasanna C.} } @article { ISI:000290841300030, title = {Immobilization of 1,5,7-triazabicyclo [4.4.0] dec-5-ene over mesoporous materials: an efficient catalyst for michael-addition reactions under solvent-free condition}, journal = {Applied Catalysis A-General}, volume = {397}, number = {1-2}, year = {2011}, month = {APR}, pages = {250-258}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Immobilization of 1,5,7-triazabicyclo [4.4.0] dec-5-ene (TBD, a bicylic guanidine base) over mesoporous material like SBA-15 has been found to be an excellent catalyst for Michael-addition of beta-nitro styrene with malonate. The reactions were performed under solvent-free condition at 373 K for 9 h. A wide variety of Michael donors and acceptors were investigated. Among them, high yield of Michael product was obtained for the reaction between p-Cl-nitrostyrene with dimethyl malonate. (C) 2011 Elsevier B.V. All rights reserved.

}, keywords = {1, 5, 7-triazabicyclo[4.4.0] dec-5-ene, beta-nitro styrene and malonate, mesoporous materials, Michael-addition}, issn = {0926-860X}, doi = {10.1016/j.apcata.2011.03.010}, author = {Kalita, Pranjal and Kumar, Rajiv} } @article { ISI:000298662900014, title = {Immobilization of conidiobolus coronatus alkaline protease on waste fungal biomass}, journal = {Environmental Engineering and Management Journal}, volume = {10}, number = {11}, year = {2011}, month = {NOV}, pages = {1727-1732}, publisher = {GH ASACHI TECHNICAL UNIV IASI}, address = {71 MANGERON BLVD, IASI, 700050, ROMANIA}, abstract = {

Alkaline protease from Conidiobolus coronatus which is optimally active at pH 10 and 40 degrees C finds application in leather and detergent industries as well as for recovery of silver from waste photographic films. The protease was immobilized in Ca-alginate, polyacrylamide gel and alkali treated waste fungal biomass (ATWFB). ATWFB was found to be most suitable among the matrices tested. Glutaraldehyde marginally increased the binding to ATWFB. Binding of protease to ATWFB seems to be through adsorption as confirmed by FTIR spectra. Though temperature optima of free and immobilized proteases were identical, optimum pH of the immobilized enzyme shifted to 11 from 10. Temperature stability of the protease increased after immobilization. Immobilized protease could be reused 3 times with marginal loss in activity.

}, keywords = {Alkaline Protease, Conidiobolus coronatus, fungal biomass, Immobilization}, issn = {1582-9596}, author = {Shankar, Shiv and Laxman, Ryali Seeta} } @article { ISI:000290167200026, title = {Improved performance of phosphonated carbon nanotube-polybenzimidazole composite membranes in proton exchange membrane fuel cells}, journal = {Journal of Materials Chemistry}, volume = {21}, number = {20}, year = {2011}, month = {APR}, pages = {7223-7231}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Development of thermally stable polymer electrolyte membranes with higher proton conductivity as well as mechanical stability is a key challenge in commercializing PEM fuel cells operating above 100 degrees C. Polybenzimidazole membranes are one of the promising candidates in this category although with limited mechanical stability and moderate proton conductivity. Here the incorporation of functionalized MWCNT is shown to increase both these key parameters of the polybenzimidazole membranes. Further, formation of a domain like structure after the incorporation of phosphonated MWCNTs (P-MWCNTs) in phosphoric acid doped polybenzimidazole membranes is demonstrated. The enhanced performance has been attributed to the formation of proton conducting networks that formed along the sidewalls of P-MWCNTs with a domain size of 17 nm as estimated from the small angle X-ray scattering measurements. Membrane electrode assembly (MEA) impedance measurements further reveal that the activation energy of oxygen reduction reaction (ORR) reduced for the composite membranes with enhanced proton conductivity. In addition, the mechanical strength measurements reveal a significant improvement in the yield strength and ultimate strength. Also, the mechanical strength of the composite membrane has been increased significantly as indicated by the improvement in the ultimate strength from 65 MPa to 100 MPa for the pristine and composite membranes, respectively. The optimum loading of P-MWCNTs is found to be 1\% as inferred from the polarization measurements carried out using pure hydrogen and oxygen. Thus, this study provides a unique opportunity to tune the properties of polymer electrolytes to prepare application oriented hybrid membranes using CNTs with tailor-made functional groups.

}, issn = {0959-9428}, doi = {10.1039/c0jm04265j}, author = {Kannan, Ramaiyan and Kagalwala, Husain N. and Chaudhari, Harshal D. and Kharul, Ulhas K. and Kurungot, Sreekumar and Pillai, Vijayamohanan K.} } @article { ISI:000298512600004, title = {Improved synthesis and resolution of cis- and trans-2,3-diphenyl morpholines}, journal = {Tetrahedron-Asymmetry}, volume = {22}, number = {20-22}, year = {2011}, month = {NOV}, pages = {1861-1864}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

An improved procedure for the synthesis of cis- and trans-2,3-diphenyl morpholines with good overall yield is described. The stereoisomers were efficiently resolved through the corresponding diastereomeric salts using tartaric acid and (R)-mandelic acid. (C) 2011 Elsevier Ltd. All rights reserved.

}, issn = {0957-4166}, doi = {10.1016/j.tetasy.2011.11.004}, author = {Jagtap, Ravindra S. and Joshi, Navalkishore N.} } @article { ISI:000295149400011, title = {In situ encapsulation of Pt nanoparticles in mesoporous silica: synthesis, characterisation and effect of particle size on CO oxidation}, journal = {Applied Catalysis A-General}, volume = {403}, number = {1-2}, year = {2011}, month = {AUG}, pages = {91-97}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Pt nanoparticles of narrow size distribution and average particle size of 4.4 nm are isolated exclusively inside SBA-12 mesoporous silica by a novel in situ method. The interaction of Pt precursor with surfactant-polymer composite micelle is followed by NMR and UV studies. The final Pt incorporated silica material is characterised by XRD, TEM and N(2) adsorption. The mesoporous nature of the silica is found to be intact after Pt incorporation without any pore blockage. CO oxidation activity of this material is compared with that of mesoporous silica incorporating different sizes of Pt viz., 1.8, 3.6 and 8 nm. Activation energies of CO oxidation for all these materials are calculated by a simple differential method based on first principles. A comparison of activation energies and single site yields reveals that these parameters are distinguishably less in catalyst containing 1.8 nm Pt nanoparticles but more or less same in catalysts containing 3.6, 4.4 and 8 nm Pt nanoparticles. (C) 2011 Elsevier B.V. All rights reserved.

}, keywords = {CO oxidation, In situ synthesis, Mesoporous silica, Pt nanoparticle}, issn = {0926-860X}, doi = {10.1016/j.apcata.2011.06.016}, author = {Prashar, Atul K. and Mayadevi, S. and Rajamohanan, P. R. and Devi, R. Nandini} } @article { ISI:000284557000009, title = {Incorporation of zirconium in medium-pore aluminophosphate molecular sieves with AFO framework}, journal = {Microporous and Mesoporous Materials}, volume = {137}, number = {1-3}, year = {2011}, month = {JAN}, pages = {65-71}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Zirconium substituted medium pore microporous aluminophosphate molecular sieve ZrAPO-41 was prepared by hydrothermal synthesis under autogenous pressure The formation of the pure phase was confirmed by powder X-ray diffraction (XRD) and scanning electron microscopy (SEM)The thermal behaviour of the material was investigated by carrying out thermogravimetric/differential thermal analysis (TGA/DTA) The zirconium environment was studied by magic-angle spinning nuclear magnetic resonance (MAS NMR) spectroscopy which suggests incorporation of zirconium into the framework UV-Visible diffuse reflectance study also supports the claim The temperature programmed desorption (TPD) of ammonia reveals that the acidity of ZrAPO 41 samples is higher than that of pure AlPO4-41 The catalytic activity of the samples was investigated through phenol hydroxylation reaction The result show hi E her catalytic activity for ZrAPO-41 samples compared to AlPO4-41 (C) 2010 Elsevier Inc All rights reserved

}, keywords = {AFO, Aluminophosphate, catalysis, Molecular sieve, ZrAPO 41}, issn = {1387-1811}, doi = {10.1016/j.micromeso.2010.08.022}, author = {Chakrabortty, Dhruba and Ganguli, J. N. and Satyanarayana, C. V. V.} } @article { ISI:000290099900004, title = {Increase in efficiency of media utilization for recombinant protein production in Chinese hamster ovary culture through dilution}, journal = {Biotechnology and Applied Biochemistry}, volume = {58}, number = {1}, year = {2011}, month = {JAN}, pages = {25-31}, publisher = {WILEY-BLACKWELL}, address = {COMMERCE PLACE, 350 MAIN ST, MALDEN 02148, MA USA}, abstract = {

Animal cells are extensively used for the large-scale production of recombinant proteins. Processes and genetically engineered cell lines have been developed to enhance longevity of the culture and increase protein productivity. In this study, we tested the effect of diluting a culture of Chinese hamster ovary (CHO) cells with phosphate-buffered saline (PBS) on cell growth and efficiency of media utilization. An immunoglobulin G-expressing CHO cell line was cultured in CD CHO media followed by dilution of the culture with PBS after the end of the exponential phase. A 28\% and 61\% increase in protein yield per milliliter of media was observed in the diluted culture in the batch and fed-batch mode with glucose and protein hydrolysate feeding, respectively. To aid in analyzing the potential causes of this observed increase, an unstructured mathematical model was constructed using previously reported kinetics to simulate cell growth, nutrient utilization, and protein production. The model predicts an increase in recombinant protein yield per milliliter of media in PBS diluted cultures under both batch and fed-batch conditions, and suggests that this observed increase could at least partly be due to a decrease in inhibitor concentration in the diluted culture.

}, keywords = {chemically defined media, culture dilution, glucose consumption, inhibitor formation, recombinant protein yield}, issn = {0885-4513}, doi = {10.1002/bab.9}, author = {Thombre, Shreya and Gadgil, Mugdha} } @article { ISI:000296009600009, title = {Influence of abiotic elicitation on production of dipyranocoumarins in suspension cultures of calophyllum inophyllum L.}, journal = {Acta Physiologiae Plantarum}, volume = {33}, number = {6}, year = {2011}, month = {NOV}, pages = {2149-2158}, publisher = {SPRINGER HEIDELBERG}, address = {TIERGARTENSTRASSE 17, D-69121 HEIDELBERG, GERMANY}, abstract = {

Effects of elicitation with heavy metals such as copper, cadmium, chromium (abiotic elicitation) and supplementation of CaCl(2) on production of dipyranocoumarins (inophyllums) in suspension cultures of leaf and stem callus of Calophyllum inophyllum were studied. The optimum timing for elicitor introduction was found to be the 10th day after initiating the suspension cultures. Cadmium as abiotic elicitor in suspension cultures of stem callus was found best to elicit maximum production of inophyllums A, C, and calophyllolide while cadmium in suspension cultures of leaf callus was found best for eliciting maximum production of inophyllums B and P. Inophyllum D was the only dipyranocoumarin whose highest production was achieved when 1.0 mM chromium was used as abiotic elicitor in suspension cultures of stem callus. Out of the three abiotic elicitors used, none could result biomass growth. Only incorporation of CaCl(2) in suspension cultures resulted biomass growth. A maximum of 35.26-fold biomass growth was achieved when suspension cultures of stem callus were incorporated with 2.0 mM CaCl(2). CaCl(2) was noted to have no positive influence on production of most of the dipyranocoumarins under study.

}, keywords = {Abiotic elicitation, Calophyllum inophyllum, dipyranocoumarins, Heavy metals, Suspension culture}, issn = {0137-5881}, doi = {10.1007/s11738-011-0754-4}, author = {Pawar, Kiran D. and Thengane, Shubhada Ratnakar} } @article { ISI:000293492300024, title = {Influence of Al3+ insertion in the stannosilicate MFI framework on the catalytic performance in vapor phase aniline N-methylation}, journal = {Applied Catalysis A-General}, volume = {401}, number = {1-2}, year = {2011}, month = {JUL}, pages = {182-188}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Silica-based Sn-MFI, Al-MFI and Al-Sn-MFI molecular sieves were synthesized by hydrothermal crystallization of gels having molar compositions SiO2:xSnO(2):yAl(2)O(3):0.23 (TPA)(2)O:35H(2)O, where x ranges from 1/0 to 1/200 and y from 1/0 to 1/400. Keeping molar Si/(Al + Sn) = 50, the amount of tin and aluminum in hydrogel was varied (Sn:Al molar ratios = 1:0, 1:0.33, 1:1, 1:3, 0:1) to investigate the synergy between Lewis and Bronsted acid sites in acid catalyzed aniline N-methylation reaction. Catalyst characterization was done by Powder X-ray diffraction, DRUV-vis spectroscopy, temperature programmed ammonia desorption (TPAD) and FTIR spectroscopy. An increase in the Al3+ insertion in Sn-MFI framework resulted in the increase in the stronger acid sites. Al-Sn-MFI showed higher aniline conversion than their monometallic counterparts. A sample having B/L ratio in between 0.67 and 0.91 was found to be optimum for maximizing the NMA yield, indicating the existence synergistic properties of Al-Sn-MFI. Upon process parameter optimization, the optimum sample M50 [Si/Al = 50.2, Si/Sn = 93.8, Si/(Al + Sn) = 43.2] showed the maximum aniline conversion (67\%) and NMA selectivity (81\%) at reaction temperature = 220 degrees C, weight hourly space velocity (WHSV) = 3 h(-1), molar ratio (aniline to methanol) = 1:8 and TOS = 4 h. (C) 2011 Elsevier B.V. All rights reserved.

}, keywords = {Al-Sn-MFI, Aniline, Bronsted and Lewis acid, Methanol, N-methylaniline}, issn = {0926-860X}, doi = {10.1016/j.apcata.2011.05.019}, author = {Niphadkar, P. S. and Joshi, P. N. and Deshpande, Suvarna S. and Bokade, Vijay V.} } @article { ISI:000292059600022, title = {Influence of carbon-based nanofillers on the melt flow singularity of linear polyethylene}, journal = {Polymer}, volume = {52}, number = {14}, year = {2011}, month = {JUN}, pages = {3163-3174}, publisher = {ELSEVIER SCI LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND}, abstract = {

A quantitative power law relationship between molecular weight and flow criticalities is uncovered that links stick-slip theory with the melt flow singularity observed during capillary flow. The singularity arises from decrease in pressure during melt flow of linear polyethylene through capillary die in a narrow temperature window. The molecular origin of the window effect is attributed to slip flow arising from disengagement of chains adsorbed to melt-wall interface from free chains in melt. Considering the similar molecular configuration of the linear polyethylene and carbon nanotubes (CNTs), the stretched chain conformation of the adsorbed chains in the presence of CNTs is influenced. The potential to broaden the window temperature interval in the presence of CNTs is explored. For the study, multi-walled carbon nanotubes (MWCNTs) are added in the linear polyethylene. The influence of the filler aspect ratio on the window effect is further investigated in the presence of carbon black (CBs). The presence of MWCNTs broadens the window temperature interval and increases the decrease in pressure. Contrary to MWCNTs in the presence of CBs the extrusion window narrows and reduction in the pressure-decrease occurs. It is also found that the two carbon nanofillers have a significant impact on flow-induced solidification. Both, the crystallisation rate and the onset temperature of crystallisation, increase with the loading of the two nanofillers. A closer comparison between the two carbon nanofillers at the same loading suggests that the crystallisation is more influenced in MWCNT-PE composites. (C) 2011 Elsevier Ltd. All rights reserved.

}, keywords = {Capillary flow, Carbon fillers, Polyethylene}, issn = {0032-3861}, doi = {10.1016/j.polymer.2011.04.046}, author = {Xu, Han and Lele, Ashish K. and Rastogi, Sanjay} } @article { ISI:000295403700010, title = {Influence of DMDBS on the morphology and mechanical properties of polypropylene cast films}, journal = {Polymer Engineering and Science}, volume = {51}, number = {10, SI}, year = {2011}, month = {OCT}, pages = {2013-2023}, publisher = {WILEY-BLACKWELL}, address = {111 RIVER ST, HOBOKEN 07030-5774, NJ USA}, abstract = {

We investigate extrusion film casting (EFC) of polypropylene (PP) and examine the effects of varying the concentration of nucleating agent, dimethyl dibenzylidene sorbitol (DMDBS); melt temperature at the die exit; and the draw ratio. Addition of DMDBS increases the PP crystallization temperature, and consequently the PP lamellar repeat spacing. For the draw ratios explored, we do not observe any substantial orientation of iPP crystals for films of neat iPP. However, addition of DMDBS results in the formation of oriented PP crystals, with greater orientation for higher draw ratios. On cooling from the melt, a network of DMDBS nanofibers forms in the PP. We believe that flow-alignment of this DMDBS network templates the orientation of PP crystals. We observe that the tensile modulus and yield stress increase with PP crystal orientation. However, at high DMDBS concentrations (0.8\%), films have poor mechanical strength due to formation of voids and defects. POLYM. ENG. SCI., 51:2013-2023, 2011. (C) 2011 Society of Plastics Engineers

}, issn = {0032-3888}, doi = {10.1002/pen.21957}, author = {Sreenivas, K. and Pol, Harshawardhan V. and Kumaraswamy, Guruswamy} } @article { ISI:000292989000018, title = {Influence of endophytic fungal elicitation on production of inophyllum in suspension cultures of Calophyllum inophyllum L.}, journal = {Plant Cell Tissue and Organ Culture}, volume = {106}, number = {2}, year = {2011}, month = {AUG}, pages = {345-352}, publisher = {SPRINGER}, address = {VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS}, abstract = {

The influence of dried cell powder and culture filtrates of endophytic fungi on production of inophyllum in cell suspension cultures of leaf- and stem-derived callus of Calophyllum inophyllum was investigated. Two fungi, Nigrospora sphaerica and Phoma spp., endophytic to C. inophyllum, were isolated from leaf tissues, and were identified by both 18S rRNA gene amplification and sequencing. Elicitation of suspension cultures of both callus types of C. inophyllum with dried cell powder and culture filtrates of both fungi consistently elicited production of inophyllum A, B, C, and P. In comparison to stem-derived callus, suspension cultures of leaf-derived callus enhanced production of most inophyllum. Of the four inophyllum studied, the highest production of inophyllum A, C, and P was achieved in elicited suspension cultures of leaf-derived callus. Suspension cultures of stem-derived callus enhanced production only of inophyllum B. When suspension cultures of leaf-derived callus were elicited with 40 mg dried cell powder of Phoma spp., a level of 751-fold (6.84 mg/100 g elicited biomass) of inophyllum A was produced, compared to control. Whereas, a level of 414-fold (6.22 mg/100 g elicited biomass) of inophyllum B was produced when suspension cultures of stem-derived callus were elicited with 20 mg dried cell powder of N. sphaerica. When compared to control, a 10\% culture filtrate of N. sphaerica in suspension cultures of leaf-derived callus elicited inophyllum C and P production by 928-fold (7.43 mg/100 g elicited biomass) and 750-fold (1.5 mg/100 g elicited biomass), respectively.

}, keywords = {Biotic elicitation, Calophyllum inophyllum, Endophytic fungi, Inophyllum, Suspension cultures}, issn = {0167-6857}, doi = {10.1007/s11240-011-9928-4}, author = {Pawar, Kiran D. and Yadav, Amit V. and Shouche, Yogesh S. and Thengane, Shubhada Ratnakar} } @article { ISI:000287685100009, title = {Influence of Mg2+ substitution on the magnetic and electrical properties of Li-Zn ferrite thick films synthesized with PVA matrix}, journal = {Microelectronics International}, volume = {28}, number = {1}, year = {2011}, month = {JAN}, pages = {58-65}, publisher = {EMERALD GROUP PUBLISHING LIMITED}, address = {HOWARD HOUSE, WAGON LANE, BINGLEY BD16 1WA, W YORKSHIRE, ENGLAND}, abstract = {

Purpose - The purpose of this paper is to investigate the effect of Mg2+ substitution on the magnetic and electrical properties of Li0.35-x Mg-2x Zn-0.3 Fe2.35-xO4 thick films synthesized with polyvinyl alcohol (PVA) matrix. Design/methodology/approach - The nanoferrites Li0.35-x Mg-2x Zn-0.3 Fe2.35-xO4 (x = 0, 0.07, 0.14, 0.21, 0.28 and 0.35) were synthesized by chemical technique using aqueous solution of PVA (the matrix) and thick films were fabricated by screen printing technique. The DC magnetic hysteresis measurements, AC magnetic susceptibility and DC electrical resistivity were measured as a function of temperature. Findings - The lattice parameter of thick film Li0.35-x Mg-2x Zn-0.3 Fe2.35-xO4 (x = 0, 0.07, 0.14, 0.21, 0.28 and 0.35) increases with the substitution of Mg2+ ions for Li1+ and Fe3+. The surface morphology of the thick films showed the grain size increasing with Mg2+ substitution till x = 0.21 and then decreasing for the higher concentrations of magnesium. The magnetic moment n(B) (mu(B)) computed from the M-s obtained by extrapolation of the magnetization curve showed a gradual decrease with the composition till x = 0.21, beyond which a sudden decrease was observed. The resistivity of the films at room temperature had variation with composition x, similar to that of magnetic moment. The activation energies Delta E-F and Delta E-P were found to vary with composition x of the ferrite system. Originality/value - The paper reports, for the first time, the magnetic and electrical properties of fritless Li0.35-xMg2xZn0.3Fe2.35-xO4 thick films using PVA polymer matrix. Up to x = 0.21 (Mg2+), grain size increases and Curie temperature decreases beyond which reverse effect takes place.

}, keywords = {Alternating current, Direct current, Electrical properties, Films (states of matter), Magnetic moments}, issn = {1356-5362}, doi = {10.1108/13565361111097128}, author = {Rendale, M. K. and Kulkarni, S. D. and Kulkarni, D. C. and Puri, Vijaya} } @article { ISI:000297940300004, title = {Influence of reactive compatibilization on the structure and properties of PP/LDH nanocomposites}, journal = {Polymer International}, volume = {60}, number = {12}, year = {2011}, month = {DEC}, pages = {1688-1696}, publisher = {WILEY-BLACKWELL}, address = {COMMERCE PLACE, 350 MAIN ST, MALDEN 02148, MA USA}, abstract = {

Polypropylene (PP)/layered double hydroxide (LDH) nanocomposites were prepared by the direct melt intercalation method usingmaleic anhydride grafted polypropylene (PP-g-MAH) as a reactive compatibilizer. The compatibilization effects provided by PP-g-MAH in different weight fractions and their influence on the structure and properties of the final nanocomposites were investigated. The interactions and structural morphology of the nanocomposites were examined by Fourier transform infrared spectroscopy, X-ray diffraction and transmission electronmicroscopy. Thermal, mechanical and rheological properties of these nanocomposites were investigated as a function of compatibilizer concentration. The detailed morphological and X-ray diffraction results revealed that the degree of LDH dispersion increases as the amount of PP-g-MAH increases. Study of the linear viscoelastic properties showed that the storage modulus G{\textquoteright} is very sensitive to the microstructure of the nanocomposite. The thermal properties of the nanocomposites were significantly influenced by the weight fraction of PP-g-MAH due to the shielding and nucleating effect of exfoliated layers. Both the tensile strength and modulus showed substantial improvements with increasing PP-g-MAH content, while the elongation at break substantially decreased, although the presence of PP-gMAH somewhat improves these values. The overall results showed that 10 wt\% of compatibilizer is optimum to achieve nanocomposites with better performance. (C) 2011 Society of Chemical Industry

}, keywords = {compatibilization, layered double hydroxides, Nanocomposites, polypropylene, Rheology, thermomechanical properties}, issn = {0959-8103}, doi = {10.1002/pi.3129}, author = {Lonkar, Sunil P. and Therias, Sandrine and Leroux, Fabrice and Gardette, Jean Luc and Singh, Raj Pal} } @article {42540, title = {Interfacial electron transfer dynamics of two newly synthesized catecholate bound ruII polypyridyl-based sensitizers on TiO2 nanoparticle surface - a femtosecond pump probe spectroscopic study}, journal = {Europian Journal of Inorganic Chemistry}, year = {2011}, month = {SEP}, pages = {4187{\textendash}4197}, abstract = {

Two new catecholate-bound RuII{\textendash}polypyridine based sensitizers, (2,2'-bipyridine){ethyl 3-(4-hydroxyphenyl)-2-[(4'-methyl-2,2'-bipyridinyl-4-carbonyl)amino]propionate}{4-[2-(4'-methyl-2,2'-bipyridinyl-4-yl)vinyl]benzene-1,2-diol)}ruthenium(II) hexafluorophosphate (5) and [(2,2'-bipyridine)-(4-2,2'-bipyridinyl-4-yl-phenol)-(4-{2-(4'-methyl-2,2'-bipyridinyl-4-yl)vinyl}benzene-1,2-diol)]ruthenium(II) hexafluorophosphate (6) with secondary electron-donating groups (tyrosine and phenol, respectively) were synthesized and characterized. Steady-state optical absorption and emission studies confirm strong coupling between the sensitizers and TiO2 nanoparticles. Femtosecond visible transient absorption spectroscopy has been employed to study interfacial electron transfer (IET) dynamics in the dye{\textendash}nanoparticle systems to explore the influence of the secondary electron-donating groups on IET dynamics. Electron injection into the conduction band of nanoparticulate TiO2 has been confirmed by detection of the conduction band electrons in TiO2 ([e{\textendash}]TiO2CB) and radical cation of the adsorbed dye (D{\textperiodcentered}+) in real time monitored by transient absorption spectroscopy. A single exponential and pulse-width limited (\< 100 fs) electron injection has been observed. Back electron transfer (BET) dynamics have been studied by monitoring the decay kinetics of the injected electron in the conduction band of TiO2 and by the recovery of the ground state bleach. BET dynamics in dye{\textendash}TiO2 systems for complexes 5 and 6 have been compared with those of [bis(2,2'-bpy)-(4-{2-(4'-methyl-2,2'-bipyridinyl-4-yl)vinyl}benzene-1,2-diol)]ruthenium(II) hexafluorophosphate (7), which does not have a secondary electron-donating group.

}, doi = {10.1002/ejic.201100411}, author = {Banerjee, Tanmay and Rawalekar, Sachin and Das, Amitava and Ghosh, Hirendra Nath} } @article { ISI:000289364600022, title = {Intermolecular benzoyl group transfer reactivity in crystals of racemic 2,6-di-O-benzoyl-myo-inositol 1,3,5-orthobenzoate: controlling reactivity by solvate (pseudopolymorph) formation}, journal = {Crystengcomm}, volume = {13}, number = {9}, year = {2011}, month = {MAY}, pages = {3258-3264}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Racemic 2,6-di-O-benzoyl-myo-inositol 1,3,5-orthobenzoate (rac-3), which usually crystallizes in a monoclinic lattice (Form I, P2(1)/c) from common organic solvents, when crystallized from 2-propanol yielded concomitantly, thin whisker like crystals (Form II, triclinic, P (1) over bar) with inclusion of 2-propanol and water molecules, along with the Form I crystals. Thin fibre-like crystals were also obtained on crystallization from toluene, with inclusion of toluene and water in the crystal lattice (Form III). The Form II and Form III crystals could be converted into the Form I crystals thermally via melt crystallization. Form I crystals exhibit a facile transesterification reaction, but the solvated crystals are unreactive under the same conditions until their transformation to the reactive form. The reactivity patterns of the Form I and Form II crystals correlate well with the molecular organization in them. Since reactivity of the crystals of rac-3 depends on the solvent and the method of crystallization, and the thermal transition of one crystal form to the other, these phase changes can be used as a switch to control the benzoyl transfer reactivity of the constituent molecules in crystals.

}, issn = {1466-8033}, doi = {10.1039/c1ce05054k}, author = {Krishnaswamy, Shobhana and Shashidhar, Mysore S. and Bhadbhade, Mohan M.} } @article { ISI:000294158700021, title = {Intramolecular chemoselective acylation of a suitably substituted isoindole: synthesis of (+/-)-chilenine and (+/-)-deoxychilenine}, journal = {Synthesis-Stuttgart}, number = {17}, year = {2011}, month = {SEP}, pages = {2838-2842}, publisher = {GEORG THIEME VERLAG KG}, address = {RUDIGERSTR 14, D-70469 STUTTGART, GERMANY}, abstract = {

Starting from 3,4-dimethoxyhomophthalic anhydride and 6-bromohomopiperonylamine, concise and efficient syntheses of Chilean berberis products chilenine and deoxychilenine have been demonstrated via partially divergent routes by taking advantage of facile air-oxidation of homophthalimide along with intramolecular chemoselective acylation as the key steps.

}, keywords = {chemoselective acylation, chilenine, deoxychilenine, homophthalic anhydride, isoindole, Total synthesis}, issn = {0039-7881}, doi = {10.1055/s-0030-1260140}, author = {Wakchaure, Prasad B. and N. P. Argade} } @article { ISI:000298639800119, title = {Investigation of poly(o-anisidine)-SnO2 nanocomposites for fabrication of low temperature operative liquefied petroleum gas sensor}, journal = {Journal of Applied Physics}, volume = {110}, number = {12}, year = {2011}, month = {DEC}, pages = {124501}, publisher = {AMER INST PHYSICS}, address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA}, abstract = {

Poly(o-anisidine)-tin oxide (POA-SnO2) nanocomposites has been investigated for the fabrication of low temperature operative (100 degrees C) liquefied petroleum gas (LPG) sensor. The POA-SnO2 nanocomposites have been synthesized through an in situ chemical polymerization of o-anisidine in presence of SnO2 nanoparticles. The POA-SnO2 nanocomposite shows better LPG sensing properties than that of pure POA. The nanocomposite with 50 wt. \% SnO2 exhibits an excellent LPG sensing characteristics at the operating temperature of 100 degrees C such as higher relative gas response (similar to 23.47\% to 3.4\% of LPG), extremely rapid response (similar to 6 s), fast recovery (similar to 33 s), good reproducibility, and remarkable selectivity. The application of POA-SnO2 nanocomposites for fabrication of the LPG sensor was demonstrated. (C) 2011 American Institute of Physics. [doi:10.1063/1.3667107]

}, issn = {0021-8979}, doi = {10.1063/1.3667107}, author = {Patil, Dewyani and Kolhe, Kishor and Potdar, Hari S. and Patil, Pradip} } @article { ISI:000300460900038, title = {Investigation of wustite (Fe1-xO) by femtosecond laser assisted atom probe tomography}, journal = {Ultramicroscopy}, volume = {111}, number = {6}, year = {2011}, month = {MAY}, pages = {584-588}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

In this paper, we report results obtained from laser assisted three-dimensional (3-D) atom probe tomography (APT) on wustite (Fe1-xO). Oxides are generally insulating and hence hard to analyse in conventional electrical assisted APT. To overcome this problem, femtosecond laser pulses are used instead of voltage pulses. Here we discuss some aspects of pulsed laser field evaporation and optimization of parameters to achieve better chemical accuracy. (C) 2010 Elsevier B.V. All rights reserved.

}, keywords = {Atom probe tomography, Laser assisted field evaporation, Wustite}, issn = {0304-3991}, doi = {10.1016/j.ultramic.2010.11.023}, author = {Bachhav, Mukesh N. and Danoix, R. and Danoix, F. and Hannoyer, Beatrice and Ogale, Satishchandra B. and Vurpillot, F.} } @article { ISI:000285674000014, title = {Investigations of magnetic and dielectric properties of cupric oxide nanoparticles}, journal = {Solid State Communications}, volume = {151}, number = {1}, year = {2011}, month = {JAN}, pages = {55-60}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

Cupric oxide nanoparticles of similar to 8-10 nm width and 40-45 nm length self assembled as large particles similar to 1-1 5 mu m have been investigated in the 10-325 K temperature range using magnetic and dielectric measurements In magnetic measurements a single broad peak at similar to 230 K in a zero field cooled sample has been observed Coercivity in magnetization measurements at 10 K suggests that the nanoparticles are core-shell type particles with an antiferromagnetic core and a ferromagnetic shell Dielectric measurements at various frequencies from 3 7 Hz to 949 kHz exhibit a sharp peak at 284 K followed by weak anomalies around 213 and 230 K (C) 2010 Elsevier Ltd All rights reserved

}, keywords = {CuO nanoparticles, Dielectric, Ferroelectric transition, Ferromagnetic}, issn = {0038-1098}, doi = {10.1016/j.ssc.2010.10.024}, author = {Bhalerao-Panajkar, Rohini S. and Shirolkar, Mandar M. and Das, Raja and Maity, Tuhin and Poddar, Pankaj and Kulkarni, S. K.} } @article { ISI:000293196800041, title = {Isobutrin from butea monosperma (flame of the forest): a promising new natural sensitizer belonging to chalcone class}, journal = {ACS Applied Materials \& Interfaces}, volume = {3}, number = {7}, year = {2011}, month = {JUL}, pages = {2440-2444}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

In this work, {\textquoteleft}{\textquoteleft}isobutrin{\textquoteright}{\textquoteright}, an ecofriendly sensitizer that is extracted from Butea monosperma (commonly known as {\textquoteleft}{\textquoteleft}Flame of the Forest{\textquoteright}{\textquoteright}) flowers, is introduced. It is a bright yellow pigment belonging to the chalcone class and is examined as a sensitizer for optoelectronic applications. It is observed that chelation of this dye with Ti ions results into a strong dye-TiO(2) charge transfer (DTCT) band in the visible region. This Ti-Isobutrin chelate is stable, irreversible and its formation is studied using Benesi-Hildebrand plot. The locations of HOMO-LUMO states of the Ti-isobutrin chelate and the corresponding band alignment with TiO(2) are obtained. Also, a thermal stability test revealed that isobutrin is stable above 100 degrees C.

}, keywords = {Butea monosperma, chalcone, dye-sensitized solar cell, isobutrin, sensitizer, TiO(2)}, issn = {1944-8244}, doi = {10.1021/am200341y}, author = {Agarkar, Shruti A. and Kulkarni, Roshan R. and Dhas, Vivek V. and Chinchansure, Ashish A. and Hazra, Partha and Joshi, Swati P. and Ogale, Satishchandra B.} } @article { ISI:000291804900001, title = {Isolation, identification and optimization of a new extracellular lipase producing strain of rhizopus sp.}, journal = {Applied Biochemistry and Biotechnology}, volume = {164}, number = {7}, year = {2011}, month = {AUG}, pages = {969-978}, publisher = {HUMANA PRESS INC}, address = {999 RIVERVIEW DRIVE SUITE 208, TOTOWA, NJ 07512 USA}, abstract = {

A lipolytic mesophilic fungus which produces lipase extracellularly was isolated from soil. Based on ITS1-5.8S-ITS4 region sequences of ribosomal RNA, it was concluded that the isolate JK-1 belongs to genus Rhizopus and clades with Rhizopus oryzae. The present paper reports the screening, isolation, identification, and optimization of fermentation conditions for the production of lipase (EC 3.1.1.3). Culture conditions were optimized, and the highest lipase production was observed in basal medium with corn steep liquor as nitrogen source and glucose as carbon source. Maximum lipase production was observed at 72 h, which is about 870 U/ml. Optimization of fermentation conditions resulted in 16-fold enhancement in enzyme production.

}, keywords = {Corn steep liquor, Fermentation, ITS region, Lipase, Medium optimization, Rhizopus}, issn = {0273-2289}, doi = {10.1007/s12010-011-9188-0}, author = {Kantak, Jayshree B. and Bagade, Aditi V. and Mahajan, Siddharth A. and Pawar, Shrikant P. and Shouche, Yogesh S. and Prabhune, Asmita} } @article { ISI:000310482800011, title = {Identification of cholesterol binding sites in the serotonin(1A) receptor}, journal = {Journal of Physical Chemistry B}, volume = {116}, number = {43}, year = {2012}, month = {NOV}, pages = {12991-12996}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

The serotonin(1A) receptor is a representative member of the G protein-coupled receptor (GPCR) superfamily and serves as an important drug target in the development of therapeutic agents for neuropsychiatric disorders. Previous work has shown the requirement of membrane cholesterol in the organization, dynamics, and function of the serotonin(1A) receptor. We show here that membrane cholesterol binds preferentially to certain sites on the serotonin(1A) receptor by performing multiple, long time scale MARTINI coarse-grain molecular dynamics simulations. Interestingly, our results identify the highly conserved cholesterol recognition/interaction amino acid consensus (CRAC) motif on transmembrane helix V as one of the sites with high cholesterol occupancy, thereby confirming its role as a putative cholesterol binding motif. These results represent the first direct evidence for membrane cholesterol binding to specific sites on the serotonin(1A) receptor and represent an important step in our overall understanding of GPCR function in health and disease.

}, issn = {1520-6106}, doi = {10.1021/jp309888u}, author = {Sengupta, Durba and Chattopadhyay, Amitabha} } @article { ISI:000308878400007, title = {Immobilization of enantioselective lipase on soluble supports for kinetic resolution of drug intermediates}, journal = {Journal of Bioactive and Compatible Polymers}, volume = {27}, number = {5}, year = {2012}, month = {SEP}, pages = {499-509}, publisher = {SAGE PUBLICATIONS LTD}, address = {1 OLIVERS YARD, 55 CITY ROAD, LONDON EC1Y 1SP, ENGLAND}, abstract = {

The microbial lipase, Arthrobacter sp. lipase (MTCC 5125), from the Indian Institute of Integrative Medicine repository, is known as an effective catalyst for high enantioselective kinetic resolution of drug intermediates. The ABL was immobilized on water-soluble linear supports by covalently binding it to the epoxy groups on the N-vinyl pyrrolidone/allyl glycidyl ether and N-vinyl pyrrolidone/glycidyl methacrylate copolymers. The immobilized lipase, on different soluble supports, had 90-110 mg/g protein binding and 500-700 U/g hydrolysis activities for tributyrin substrate. These copolymers had soluble/insoluble characteristics in different pH ranges, which is an advantage over insoluble copolymers. A soluble polymer at neutral pH provided better accessibility to the immobilized enzyme, which was recovered by precipitation at pH 2-3 for reuse. Kinetic resolution of racemic acyl derivatives of chiral auxiliaries and drug intermediates, namely, phenyl ethanol, aminoalcohol, and fluoxetine intermediate resulted in a significant enhancement in enantioselectivity (99\%).

}, keywords = {Arthrobacter sp lipase, Enantioselectivity, Immobilization, Kinetic resolution, N-vinylpyrrolidone, soluble polymer}, issn = {0883-9115}, doi = {10.1177/0883911512453638}, author = {Chaubey, Asha and Parshad, Rajinder and Taneja, Subhash C. and Deokar, Sarika Babasaheb and Raman, Rajan C. and Ponrathnam, Surendra} } @article { ISI:000311832900049, title = {Improved inhibition of telomerase by short twisted intercalating nucleic acids under molecular crowding conditions}, journal = {Nucleic Acid Therapeutics}, volume = {22}, number = {6}, year = {2012}, month = {DEC}, pages = {399-404}, publisher = {MARY ANN LIEBERT INC}, address = {140 HUGUENOT STREET, 3RD FL, NEW ROCHELLE, NY 10801 USA}, abstract = {

Human telomeric DNA has the ability to fold into a 4-stranded G-quadruplex structure. Several G-quadruplex ligands are known to stabilize the structure and thereby inhibit telomerase activity. Such ligands have demonstrated efficient telomerase inhibition in dilute conditions, but under molecular crowding conditions mimicking physiological milieu, stabilization of the telomeric G-quadruplex is often lost. We attempted to demonstrate the enhanced G-quadruplex stabilizing ability under molecular conditions by using twisted intercalating nucleic acids (TINA)-modified oligonucleotides. We have shown using circular dichroism and ultraviolet spectroscopic methods that these TINA-modified short oligonucleotides function as G-quadruplex, inducing agents and participate in the formation of stabilized 3:1 G-quadruplex with the human telomeric oligonucleotide. Using enzyme-linked immunosorbent assay-based telomerase repeat amplification assay (TRAP) assay as well as nondenaturing polyacrylamide gel electrophoresis-based TRAP, we demonstrate remarkable enhancement in their anti-telomerase activity even under molecular crowding conditions. This is the first time in which a G-quadruplex stabilizing agent has demonstrated enhanced activity even under molecular crowding conditions.

}, issn = {2159-3337}, doi = {10.1089/nat.2012.0372}, author = {Agarwal, Tani and Pradhan, Devranjan and Geci, Imrich and El-Madani, Amro M. and Petersen, Michael and Pedersen, Erik B. and Maiti, Souvik} } @article { ISI:000300782600014, title = {In situ electrochemical organization of CdSe nanoclusters on graphene during unzipping of carbon nanotubes}, journal = {Chemical Communications}, volume = {48}, number = {25}, year = {2012}, month = {FEB}, pages = {3088-3090}, publisher = {ROYAL SOC CHEMISTRY}, type = {Article}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

In situ decoration of very small CdSe quantum dots on graphene nanoribbons (GNRs) has been achieved during the electrochemical unzipping of single walled carbon nanotubes. Critical parameters like the width of the GNRs, size distribution of quantum dots and their organization on GNRs have been shown to be strongly dependent on the electric field and time.

}, issn = {1359-7345}, doi = {10.1039/c2cc17749h}, author = {Debgupta, Joyashish and Shinde, Dhanraj B. and Pillai, Vijayamohanan K.} } @article { ISI:000302893400028, title = {In situ encapsulation of ultra small ceria nanoparticles stable at high temperatures in the channels of mesoporous silica}, journal = {Microporous and Mesoporous Materials}, volume = {155}, year = {2012}, month = {JUN}, pages = {215-219}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Ultra small ceria nanoparticles of sizes \<2 nm stable at 500 degrees C are encapsulated in the channels of mesoporous silica by employing a novel method of synthesis. The method involves modifying non-ionic polymer templates with ionic surfactants to enhance anchoring of metal ion precursors. In this way, further silica wall formation around the template ensures isolation of the nanoparticles exclusively within the channels after template removal by heat treatment. Further understanding of the interaction of the composite template system and cerium precursor is gained by cyclic voltammetric studies. (C) 2012 Elsevier Inc. All rights reserved.

}, keywords = {ceria, Encapsulation, Mesoporous silica, Template synthesis}, issn = {1387-1811}, doi = {10.1016/j.micromeso.2012.02.006}, author = {Ghosh, Sumona and Jijil, Chamundi P. and Devi, R. Nandini} } @article { ISI:000312157100027, title = {In situ pH maintenance for mammalian cell cultures in shake flasks and tissue culture flasks}, journal = {Biotechnology Progress}, volume = {28}, number = {6}, year = {2012}, month = {NOV}, pages = {1605-1610}, publisher = {WILEY-BLACKWELL}, address = {111 RIVER ST, HOBOKEN 07030-5774, NJ USA}, abstract = {

pH in animal cell cultures decreases due to production of metabolites like lactate. pH control via measurement and base addition is not easily possible in small-scale culture formats like tissue-culture flasks and shake flasks. A hydrogel-based system is reported for in situ pH maintenance without pH measurement in such formats, and is demonstrated to maintain pH between 6.8 and 7.2 for a suspension CHO cell line in CD CHO medium and between 7.3 and 7.5 for adherent A549 cells in DMEM:F12 containing 10\% FBS. This system for pH maintenance, along with our previous report of hydrogels for controlled nutrient delivery in shake flasks can allow shake flasks to better mimic bioreactor-based fed batch operation for initial screening during cell line and process development for recombinant protein production in mammalian cells. (C) 2012 American Institute of Chemical Engineers Biotechnol. Prog., 2012

}, keywords = {high throughput screening, pH control for cell culture, pH control in shake flask, pH control in tissue culture flasks, small scale platforms for cell culture}, issn = {8756-7938}, doi = {10.1002/btpr.1614}, author = {Pradhan, Ketaki and Pant, Tejal and Gadgil, Mugdha} } @article { ISI:000303281200026, title = {In vitro enzyme mediated synthesis of metal sulfide nanoparticles: control of particle size of CdS, Ni7S6, PbS, Co3S4 nanoparticles using synthetic peptides}, journal = {Science of Advanced Materials}, volume = {4}, number = {1}, year = {2012}, month = {JAN}, pages = {179-186}, publisher = {AMER SCIENTIFIC PUBLISHERS}, type = {Article}, address = {26650 THE OLD RD, STE 208, VALENCIA, CA 91381-0751 USA}, abstract = {

We report the use of enzyme sulfite reductase for the in vitro synthesis of technologically important metal sulfide quantum dots viz. Co3S4, PbS and Ni7S6. Also we report the use of synthetic peptides to control the particle size of the above metal sulfide quantum dots in addition to CdS, synthesized using enzyme. Sulfite reductase when incubated with aqueous CdCl2, or Co(NO3)(3) or NiCl2 or Pb(NO3)(2), and Na2SO3 in the presence of the appropriate capping peptide resulted in the synthesis of particle size controlled CdS, Co3S4, Ni7S6, or PbS quantum dots respectively. These, enzyme mediated synthesized and size controlled metal sulfide quantum dots, were characterized using Absorbance and photoluminescence spectrometry, X-ray diffraction, X-ray photoelectron spectroscopy and High resolution-transmission electron microscopy.

}, keywords = {Capping Peptide, Enzyme, Metal Sulfide Nanoparticles, quantum dots, Size Control, Sulfite Reductase}, issn = {1947-2935}, doi = {10.1166/sam.2012.1270}, author = {Ansary, Abu Ayoobul and Khan, Muhammed I. and Gaikwad, Sushama M.} } @article { ISI:000303055200006, title = {In vitro morphogenic response in cotyledon explants of semecarpus anacardium L.}, journal = {Plant Biotechnology Reports}, volume = {6}, number = {2}, year = {2012}, month = {APR}, pages = {141-148}, publisher = {SPRINGER}, address = {233 SPRING ST, NEW YORK, NY 10013 USA}, abstract = {

Three different morphogenic responses-caulogenesis, direct somatic embryogenesis, and callusing-were noted in cotyledon explants of Semecarpus anacardium L. cultured in woody plant medium (WPM) containing thidiazuron (TDZ). Thidiazuron, at all concentrations tested, induced organogenic as well as embryogenic responses. The organogenic buds differentiated to shoots and the embryogenic mass (EM) gave rise to globular embryos which differentiated up to cotyledon-stage embryos on repeated culture in growth regulator (GR)-free WPM medium containing 0.2\% activated charcoal after the removal of TDZ. The organogenic and embryogenic responses were optimal in 9.08 mu M TDZ after the removal of TDZ. Elongated shoots rooted in half-strength liquid WPM medium with 2.46 mu M indole butyric acid. Plants were successfully acclimatized and transferred to soil. Histological studies confirmed the direct origin of the organogenic buds from the cotyledon explants. The EMs produced somatic embryos on repeated culture in charcoal incorporated GR-free medium. Morphogenic callus formation from the cotyledon explants was also noted. This callus on repeated culture in WPM medium with charcoal differentiated into somatic embryos. Repetitive somatic embryogenesis was evident from direct and indirectly formed primary embryos. The somatic embryos did not convert into plantlets, though sporadic germination of embryos was observed through the emergence of roots.

}, keywords = {callus, Caulogenesis, Globular embryos, Growth regulator, Histology, somatic embryogenesis}, issn = {1863-5466}, doi = {10.1007/s11816-011-0207-y}, author = {Panda, Bhuban Mohan and Hazra, Sulekha} } @article { ISI:000306670200022, title = {InCl3-mediated addition of indole to isatogens: an expeditious synthesis of 13-deoxy-isatisine A}, journal = {Chemistry-A European Journal}, volume = {18}, number = {31}, year = {2012}, month = {JUL}, pages = {9601-9611}, publisher = {WILEY-V C H VERLAG GMBH}, address = {BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY}, abstract = {

A strategy directed towards the total synthesis of isatisine A that involves several late-stage metal-catalyzed transformations that address the key carboncarbon and carbonheteroatom bond formations has been developed. As a part of this strategy, methods for the addition of indoles to isatogens that lead selectively to either 2,2-disubstituted N-hydroxyindolin-3-one or 2,2-disubstituted indolin-3-one compounds have been developed by employing InCl3 as a catalyst or as the reagent. The present methods provide the first examples of the additions of indoles to the isatogen nucleus. To demonstrate its viability, the synthesis of 13-deoxy-isatisine A has been completed in ten steps from a known and easily available lactone.

}, keywords = {indium, indoles, isatogens, Natural products, Total synthesis}, issn = {0947-6539}, doi = {10.1002/chem.201103604}, author = {Kumar, Chepuri V. Suneel and Puranik, Vedavati G. and Ramana, Chepuri V.} } @article { ISI:000300931800001, title = {India{\textquoteright}s science for all academy}, journal = {Science}, volume = {335}, number = {6071}, year = {2012}, month = {FEB}, pages = {891}, publisher = {AMER ASSOC ADVANCEMENT SCIENCE}, address = {1200 NEW YORK AVE, NW, WASHINGTON, DC 20005 USA}, issn = {0036-8075}, doi = {10.1126/science.1220166}, author = {Mashelkar, Raghunath Anant} } @article { ISI:000305852100053, title = {Influence of Pd-loading on gas sensing characteristics of SnO2 thick films}, journal = {Ceramics International}, volume = {38}, number = {6}, year = {2012}, month = {AUG}, pages = {4835-4844}, publisher = {ELSEVIER SCI LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND}, abstract = {

Nanocrystalline pristine and 0.5, 1.5 and 3.0 wt\% Pd loaded SnO2 were synthesized by a facile co-precipitation route. These powders were screen-printed on alumina substrates to form thick films to investigate their gas sensing properties. The crystal structure and morphology of different samples were characterized by using X-ray diffraction, scanning electron microscopy and transmission electron microscopy techniques. The 3.0 wt\% Pd:SnO2 showed response of 85\% toward 100 ppm of LPG at operating temperature of 250 degrees C with fast response (8 s) and quick recovery time (24 s). The high response toward LPG on Pd loading can be attributed to lowering of crystallite size (9 nm) as well as the role of Pd particles in exhibiting spill-over mechanism on the SnO2 surface. Also selectivity of 3.0 wt\% Pd:SnO2 toward LPG was confirmed by measuring its response to other reducing gases like acetone (CH3COCH3), ethanol (C2H5OH) and ammonia (NH3) at optimum operating temperature. (C) 2012 Elsevier Ltd and Techna Group S.r.l. All rights reserved.

}, keywords = {LPG sensor, Palladium, SnO2, Thick film}, issn = {0272-8842}, doi = {10.1016/j.ceramint.2012.02.073}, author = {Bagal, L. K. and Patil, J. Y. and Mulla, Imtiaz S. and Suryavanshi, S. S.} } @article { ISI:000310890600006, title = {Inheritance of resistance to root-lesion nematodes (Pratylenchus thornei and P. neglectus) in five doubled-haploid populations of wheat}, journal = {Euphytica}, volume = {188}, number = {2}, year = {2012}, month = {NOV}, pages = {209-219}, publisher = {SPRINGER}, address = {VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS}, abstract = {

Nematode species Pratylenchus thornei and P. neglectus are the two most important root-lesion nematodes affecting wheat (Triticum aestivum L.) and other grain crops in Australia. For practical plant breeding, it will be valuable to know the mode of inheritance of resistance and whether the same set of genes confer resistance to both species. We evaluated reactions to P. thornei and P. neglectus of glasshouse-inoculated plants of five doubled-haploid populations derived from five resistant synthetic hexpaloid wheat lines, each crossed to the susceptible Australian wheat cultivar Janz. For each cross we determined genetic variance, heritability and minimum number of effective resistance genes for each nematode species. Distributions of nematode numbers for both species were continuous for all doubled-haploid populations. Heritabilities were high and the resistances were controlled by 4-7 genes. There was no genetic correlation between resistance to P. thornei and to P. neglectus in four of the populations and a significant but low correlation in one. Therefore, resistances to P. thornei and to P. neglectus are probably inherited quantitatively and independently in four of these synthetic hexaploid wheat populations, with the possibility of at least one genetic factor contributing to resistance to both species in one of the populations. Parents with the greatest level of resistance will be the best to use as donor parents to adapted cultivars, and selection of resistance to both species in early generations will be optimal to carry resistance through successive cycles of inbreeding to produce resistant cultivars for release.

}, keywords = {Aegilops tauschii, Disease resistance, Durum wheat, Germplasm development, Triticum aestivum, Wheat breeding}, issn = {0014-2336}, doi = {10.1007/s10681-012-0689-x}, author = {Thompson, John P. and Rebecca S. Zwart and Butler, David} } @article { ISI:000310401100058, title = {Inhibition of xyloglucanase from an alkalothermophilic thermomonospora sp by a peptidic aspartic protease inhibitor from Penicillium sp VM24}, journal = {Bioresource Technology}, volume = {123}, year = {2012}, month = {NOV}, pages = {390-399}, publisher = {ELSEVIER SCI LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND}, abstract = {

A bifunctional inhibitor from Penicilliurn sp VM24 causing inactivation of xyloglucanase from Thermomonospora sp and an aspartic protease from Aspergillus saitoi was identified. Steady state kinetics studies of xyloglucanase and the inhibitor revealed an irreversible, non-competitive, two-step inhibition mechanism with IC50 and K-i; values of 780 and 500 nM respectively. The interaction of o-phthalaldehyde (OPTA)-labeled xyloglucanase with the inhibitor revealed that the inhibitor binds to the active site of the enzyme. Far- and near-UV spectrophotometric analysis suggests that the conformational changes induced in xyloglucanase by the inhibitor may be due to irreversible denaturation of enzyme. The bifunctional inhibitor may have potential as a biocontrol agent for the protection of plants against phytopathogenic fungi. (C) 2012 Elsevier Ltd. All rights reserved.

}, keywords = {Aspartic protease, Bifunctional inhibitor, Biocontrol agent, Inactivation mechanism, Xyloglucanase}, issn = {0960-8524}, doi = {10.1016/j.biortech.2012.07.050}, author = {Menon, Vishnu and Rao, Mala} } @article {42519, title = {Interfacial and film formation behavior of photoactive Ru(ii)bipyridyl based metallosurfactants and a rare example of a monolayer based logic gate approach}, journal = {Chempluschem}, volume = {77}, year = {2012}, month = {DEC}, pages = {1096{\textendash}1105}, abstract = {

Three derivatives of tris(bipyridyl){\textendash}ruthenium(II) complexes with different alkyl-chain lengths (nC18H37 (1), nC14H29 (2) and nC10H21 (3)) were synthesised. All these complexes behaved as an amphiphile and their surface properties were studied at the air{\textendash}water interface by measuring surface pressure{\textendash}area (Π{\textendash}A) isotherms. The surface morphology of the resulting films at the air{\textendash}water interface was also studied by using Brewster angle microscopy. Mean molecular areas of these complexes were measured from the Π{\textendash}A isotherms, which were approximately 200 {\r A}2, thereby indicating a parallel arrangement of the Ru{\textendash}bipyridyl moiety of the complexes. Mono- and multilayer Langmuir{\textendash}Blodgett (LB) films were formed on different solid surfaces with transfer ratios close to one. Similarities in the absorption and fluorescence spectra of these amphiphiles in solution as well as in LB films deposited on a quartz surface confirmed the successful transfer of these films onto the substrates. The latter provided information about the arrangements of metallosurfactant molecules within the LB films. The two-dimensional concentrations of these films were calculated from the Lambert{\textendash}Beer law as well as from the Π{\textendash}A isotherm, which confirmed regular and reproducible transfer of the complex monolayers from the air{\textendash}water interface onto the quartz surface. The surface morphology of these films on various substrates was characterised by atomic force microscopy. Furthermore, by oxidising the monolayer of complex 3, a one-input sequential logic gate was constructed.

}, doi = {10.1002/cplu.201200207}, author = {Mahato, Prasenjit and Saha, Sukdeb and Choudhury, Sipra and Das, Amitava} } @article {42499, title = {Interrupted PET coupled TBET process for the design of a specific receptor for Hg2+ and its intracellular detection in MCF7 cells}, journal = {Chemical Communications}, volume = {48}, year = {2012}, month = {JUL}, pages = {9293-9295}, abstract = {

A new coumarin{\textendash}rhodamine conjugate constitutes a unique example of the interrupted PET coupled TBET response for developing an imaging reagent for determining the intracellular distribution of Hg2+ in MCF7 cells exposed to [Hg2+] as low as 2 ppb.

}, doi = {10.1039/C2CC34490D}, author = {Saha, Sukdeb and Mahato, Prasenjit and Baidya, Mithu and Ghosh, Sudip K. and Das, Amitava} } @article { ISI:000305767200035, title = {Intracellular synthesis of gold nanoparticles using alga tetraselmis kochinensis}, journal = {Materials Letters}, volume = {79}, year = {2012}, month = {JUL}, pages = {116-118}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

The development of eco-friendly synthesis protocol for the synthesis of nanoscale materials of different compositions, shapes and sizes is an important area of research in the field of nanotechnology. In this paper, we report on the use of alga Tetraselmis kochinensis in the intracellular synthesis of gold nanoparticles of dimensions 5-35 nm. The particles are more concentrated upon the cell wall than on the cytoplasmic membrane, possibly due to reduction of the metal ions by enzymes present in the cell wall and cytoplasmic membrane. These intracellular nanoparticles may have applications in drug delivery, biomedical applications, catalysis, etc. (C) 2012 Elsevier B.V. All rights reserved.

}, keywords = {Algae, Biosynthesis, Nanoparticles, nanotechnology, Tetraselmis kochinensis}, issn = {0167-577X}, doi = {10.1016/j.matlet.2012.04.009}, author = {Senapati, Satyajyoti and Syed, Asad and Moeez, Sana and Kumar, Ashutosh and Ahmad, Absar} } @article { ISI:000300074300005, title = {Intramolecular selective hydrogenation of cinnamaldehyde over CeO2-ZrO2-supported Pt catalysts}, journal = {Journal of Catalysis}, volume = {285}, number = {1}, year = {2012}, month = {JAN}, pages = {31-40}, publisher = {ACADEMIC PRESS INC ELSEVIER SCIENCE}, address = {525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA}, abstract = {

Selective liquid phase hydrogenation of cinnamaldehyde is reported, for the first time, over CeO2, ZrO2, and CeO2-ZrO2-supported Pt catalysts. Cinnamyl alcohol is the selective product. These catalysts are highly active and selective even at 25 degrees C and found to be superior to most of the hitherto known supported Pt catalysts. Alkali addition (NaOH) has enhanced the performance of these catalysts. At an optimized reaction condition, 95.8\% conversion of cinnamaldehyde and 93.4\% selectivity of cinnamyl alcohol have been obtained. Acidity of the support (due to the presence of ZrO2 component) and higher electron density at Pt (due to CeO2 component) are attributed to be responsible for the superior catalytic activity of Pt supported on CeO2-ZrO2 composite material. (C) 2011 Elsevier Inc. All rights reserved.

}, keywords = {alpha, beta-Unsaturated aldehyde, Ceria-zirconia, Cinnamaldehyde, Hydrogenation, Promotion by alkali ions, Supported Pt catalyst}, issn = {0021-9517}, doi = {10.1016/j.jcat.2011.09.006}, author = {Bhogeswararao, Seemala and Srinivas, D.} } @article { ISI:000311184500039, title = {Isophorone reactor: modelling and performance enhancement}, journal = {Chemical Engineering Journal}, volume = {207}, number = {SI}, year = {2012}, note = {22nd International Symposium on Chemical Reaction Engineering (ISCRE), Maastricht, NETHERLANDS, SEP 02-05, 2012}, month = {OCT}, pages = {349-367}, publisher = {ELSEVIER SCIENCE SA}, address = {PO BOX 564, 1001 LAUSANNE, SWITZERLAND}, abstract = {

The production of isophorone in a reactive distillation column was modelled. Mass transfer and heat transfer accompanied by chemical reactions were incorporated in a dynamic non-equilibrium multistage model. A base case simulation was identified and established. The base case simulation showed the value of key performance indicator that is mass ratio of acetone consumed to isophorone produced as 1.54. The computational model was then used to understand and to evaluate influence of various key design and operating parameters on this key performance indicator. Influence of reactor volume, mass transfer coefficient and feed composition, location and temperature was evaluated. The simulated results indicate that the key performance indicator can be improved (reduce acetone consumed per isophorone produced) by manipulating acetone content in the feed and location of the feed. The presented results will be useful for realising performance enhancement of isophorone and other similar reactors. (C) 2012 Elsevier B.V. All rights reserved.

}, keywords = {Isophorone, Model, Performance enhancement, Reactive distillation}, issn = {1385-8947}, doi = {10.1016/j.cej.2012.06.137}, author = {Darda, Pranay J. and Ranade, Vivek V.} } @article { ISI:000324316300042, title = {Identification of molecular crystals capable of undergoing an acyl-transfer reaction based on intermolecular interactions in the crystal lattice}, journal = {Chemistry-A European Journal}, volume = {19}, number = {38}, year = {2013}, month = {SEP}, pages = {12867-12874}, publisher = {WILEY-V C H VERLAG GMBH}, address = {BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY}, abstract = {

Investigation of the intermolecular acyl-transfer reactivity in molecular crystals of myo-inositol orthoester derivatives and its correlation with crystal structures enabled us to identify the essential parameters to support efficient acyl-transfer reactions in crystals: 1)the favorable geometry of the nucleophile (OH) and the electrophile (CO) and 2)the molecular assembly, reinforced by CH interactions, which supports a domino-type reaction in crystals. These parameters were used to identify another reactive crystal through a data-mining study of the Cambridge Structural Database. A 2:1 co-crystal of 2,3-naphthalene diol and its di-p-methylbenzoate was selected as a potentially reactive crystal and its reactivity was tested by heating the co-crystals in the presence of solid sodium carbonate. A facile intermolecular p-toluoyl group transfer was observed as predicted. The successful identification of reactive crystals opens up a new method for the detection of molecular crystals capable of exhibiting acyl-transfer reactivity.

}, keywords = {Acylation, domino reactions, intermolecular interactions, solid-state reactions, X-ray diffraction}, issn = {0947-6539}, doi = {10.1002/chem.201301058}, author = {Tamboli, Majid I. and Krishnaswamy, Shobhana and Gonnade, Rajesh G. and Shashidhar, Mysore S.} } @article { ISI:000328438800007, title = {Impinging jet micromixer for flow synthesis of nanocrystalline MgO: role of mixing/impingement zone}, journal = {Industrial \& Engineering Chemistry Research}, volume = {52}, number = {49}, year = {2013}, month = {DEC}, pages = {17376-17382}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Continuous flow synthesis of nanomaterials via sol-gel process using microreactors has not received much attention. For the synthesis of gels where the reaction time is of the order of few seconds to few tens of seconds, microchannel reactors are an excellent processing option. However since a {\textquoteleft}gel{\textquoteright} does not {\textquoteleft}flow{\textquoteright} easily, making it in a microchannel usually clogs the microchannel. We envisaged that by using an impinging jet micromixer, where the two reactants impinge and collide to form a mixing zone outside the micromixer, this problem could be circumvented. Here we report a successful implementation of continuous flow synthesis of metal oxides formed by the rapid sol-gel process taking the nanocrystalline MgO (NC-MgO) as a specific example. Furthermore, we clearly demonstrate that the nature of the mixing zone formed by the impinging jets governs the surface area of the product. Specific flow rate and impingement angle are identified that yield high surface area materials.

}, issn = {0888-5885}, doi = {10.1021/ie402012x}, author = {Kumar, D. V. Ravi and Bhagavatula L. V. Prasad and Kulkarni, A. A.} } @article {42574, title = {Imprinted electrodes for enhanced light trapping in solution processed solar cells}, journal = {Advanced Materials}, volume = {26}, year = {2013}, month = {OCT}, pages = {443{\textendash}448}, doi = {10.1002/adma.201303674}, author = {Mihi, Agustin and Beck, Fiona J. and Lasanta, Tania and Rath, Arup Kumar and Konstantatos, Gerasimos} } @article {42776, title = {Improvement of regenerative rankine cycle using absorption heat boosters}, journal = {International Journal of Exergy}, volume = {12}, year = {2013}, month = {SEP}, pages = {298-322}, doi = {10.1504/IJEX.2013.054115}, author = {Mali, Nilesh A. and Mudadi, Rohit H. and Bhagwat, Sunil S.} } @article { ISI:000321864300019, title = {In situ growth of metal-organic frameworks on a porous ultrafiltration membrane for gas separation}, journal = {Journal of Materials Chemistry A}, volume = {1}, number = {31}, year = {2013}, month = {MAY}, pages = {8828-8835}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

We demonstrate the synthesis of CuBTC and ZIF-8 on a polysulfone based porous asymmetric ultrafiltration (UF) membrane by in situ growth followed by the LBL deposition of crystals without any need for preseeding or surface modification of the membrane. In this way, the top surface of the UF membrane pores is completely covered by MOFs; while the remaining part of the membrane offers a flexible support to the MOFs. The pore apertures of the MOF nanoparticles located at the pore opening of the UF membrane act as channels for the entry of penetrants. The remaining porous sublayer of the membrane carries penetrants on the permeate side without significant resistance. These composite membranes were characterized by PXRD and SEM. The gas permeation study was performed using pure gases of industrial significance (H-2, C3H6 and CO2). The performance of CuBTC@PSF showed enhanced selectivity, of 7.2 and 5.7 for H-2/CO2 and H-2/C3H6 respectively, to that of the pristine PSF membrane.

}, issn = {2050-7488}, doi = {10.1039/c3ta10438a}, author = {Nagaraju, Divya and Bhagat, Deepti G. and Banerjee, Rahul and Kharul, Ulhas K.} } @article { ISI:000314931900026, title = {In situ synthesis and surface functionalization of gold nanoparticles with curcumin and their antioxidant properties: an experimental and density functional theory investigation}, journal = {Nanoscale}, volume = {5}, number = {5}, year = {2013}, month = {DEC}, pages = {1882-1893}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Curcumin ((1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione) is an active component of turmeric; it is responsible for its characteristic yellow color and therapeutic potential, but its poor bioavailability remains a major challenge. In order to improve the bioavailability of curcumin, various approaches have been used. One of the possible approaches to increase the bioavailability of curcumin is its conjugation on the surface of metal nanoparticles. Therefore, in the present study, we report the binding of curcumin on the surface of gold nanoparticles (AuNPs). The AuNPs were synthesized by the direct reduction of HAuCl4 using curcumin in the aqueous phase, without the use of any other reducing agents. We found that curcumin acts both as a reducing and capping agent, stabilizing the gold sol for many months. Moreover, these curcumin-capped AuNPs also show good antioxidant activity which was confirmed by the DPPH (2,2-diphenyl-l-picrylhydrazyl) radical test. Thus, the surface functionalization of AuNPs with curcumin may pave a new way of using the curcuminoids towards possible drug delivery and therapeutics. Apart from the experimental study, a detailed quantum chemical calculation using density functional theory (DFT) has been performed, in order to investigate the formation of a complex of curcumin with Au3+ ions in different possible conformational isomeric forms. Our theoretical calculations indicate the evidence of electron transfer from curcumin into the Au center and essentially indicate that as a consequence of complexation, Au3+ ions are reduced to Au-0. Our theoretical results also propose that it is the breakage of intramolecular H-bonding that probably leads to the increased availability of curcumin in the presence of gold ions and water molecules.

}, issn = {2040-3364}, doi = {10.1039/c2nr33776b}, author = {Singh, Dheeraj K. and Jagannathan, Ramya and Khandelwal, Puneet and Abraham, Priya Mary and Poddar, Pankaj} } @article { ISI:000326366800071, title = {Influence of charge and ligand on the finite temperature behavior of gold clusters: a BOMD study on Au-6 cluster}, journal = {Journal of Physical Chemistry C}, volume = {117}, number = {40}, year = {2013}, month = {OCT}, pages = {20982-20990}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Conformation and electronic charge on a gold cluster are known to determine its catalytic property. However, little is known on the finite temperature behavior of various gold cluster conformations. Much less is known on the role of charge or a ligand in stabilizing a conformation at finite temperatures. In this work, we have carried out relativistic density functional theory (DFT) based molecular dynamical simulations on neutral and charged Au-6 clusters with an aim of understanding the stability of ground state conformations as a function of charge on the cluster. Our simulations reveal that cationic and anionic Au-6 clusters undergo conformational transitions at 500 K where as neutral Au-6 cluster retains its ground state conformation up to a temperature of 1100 K. In order to look into the factors leading to the stabilization of neutral Au-6 cluster (or destabilization of cationic and anionic Au-6 clusters), structural and electronic properties are analyzed. Factors such as charge redistribution within the atoms and composition of molecular orbitals are seen to contribute towards stronger Au-Au bonds in Au-6(0) thereby stabilizing it considerably. Following the analysis, simulations are also extended to neutral, cationic, and anionic Au-6-COn (n = 1,2) complexes. In the case of CO chemisorbed Au-6 clusters, neutral and negatively charged ground state conformations are stable up to nearly 800 K, while the positively charged Au-6 ground state conformation collapses at room temperature. This work, in short demonstrates how charge or even a ligand can be used to moderate the physical properties of a gold cluster.

}, issn = {1932-7447}, doi = {10.1021/jp407081m}, author = {Manzoor, Dar and Pal, Sourav and Krishnamurty, Sailaja} } @article { ISI:000311935400073, title = {Influence of contact medium and surfactants on carbon dioxide clathrate hydrate kinetics}, journal = {Fuel}, volume = {105}, year = {2013}, month = {MAR}, pages = {664-671}, publisher = {ELSEVIER SCI LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND}, abstract = {

Carbon dioxide (CO2) hydrate formation kinetic was investigated in a fixed bed crystallizer at constant pressure (3.55 MPa) and temperature (274 K). Porous media of three different silica gels were used, with a mesh size of 60-120, 100-200 and 230-400 having different surface area. The observed trends indicate that silica gel with larger surface area leads to higher gas consumption as well as reduces the induction time. The effect of pore diameter and particle size distribution has already been reported in a previous study [1]. In this study the effect of additives on hydrate formation kinetics were also investigated. The additives studied were nonionic surfactant Tween-80 (T-80), cationic dodecyltrimethylammonium chloride (DTACl) and anionic Sodium Dodecyl Sulphate (SDS). Out of the three surfactants used in this study, SDS was found to be most effective in enhancing the rate of hydrate formation as well as reducing the induction time. The current result shows significant improvement in water to hydrate conversion in silica gel media compared to quiescent water or surfactant-water system under similar conditions. (C) 2012 Elsevier Ltd. All rights reserved.

}, keywords = {Carbon dioxide capture, Clathrate hydrate, kinetics, Silica gel, Surfactants}, issn = {0016-2361}, doi = {10.1016/j.fuel.2012.10.031}, author = {Kumar, Asheesh and Sakpal, Tushar and Linga, Praveen and Kumar, Rajnish} } @article { ISI:000324311200017, title = {Influence of initial particle size on the magnetostriction of sintered cobalt ferrite derived from nanocrystalline powders}, journal = {Journal of Magnetism and Magnetic Materials}, volume = {346}, year = {2013}, month = {NOV}, pages = {96-102}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

The role of initial particle size on the magnetostriction coefficient of sintered cobalt ferrite derived from nanocrystalline powders is studied. Nanoparticles of cobalt ferrite with different sizes in the range 3-80 nm are synthesized by an autocombustion method using metal nitrates and glycine. It has been observed that the initial particle size of the starting powders has a strong influence on the magnetostrictive behavior of sintered cobalt ferrite. Highest magnetostrictive strain and strain derivative are obtained for sintered ferrite derived from nanoparticles of size \< 5 nm. The results show that higher magnetostriction coefficient for sintered cobalt ferrite can be achieved by compacting nanocrystalline particles of very small size. (C) 2013 Elsevier B.V. All rights reserved.

}, keywords = {Cobalt ferrite, magnetic properties, Magnetostriction, Microstructure, Nanocrystalline, Particle size}, issn = {0304-8853}, doi = {10.1016/j.jmmm.2013.07.016}, author = {Mohaideen, Kamal Khaja and Joy, Pattayil Alias} } @article { ISI:000323805300007, title = {Influence of method of preparation of solid, double-metal cyanide complexes on their catalytic activity for synthesis of hyperbranched polymers}, journal = {Applied Catalysis A-General}, volume = {464}, year = {2013}, month = {AUG}, pages = {51-60}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Catalytic activity of a series of Fe-Zn double-metal cyanide (DMC) complexes with varying structural and acidic properties has been investigated for the synthesis of hyperbranched polyesters (HPs) from glycerol and succinic acid/adipic acid. The DMC complexes were prepared using different complexing and co-complexing agents. Hydrophobicity of the surface, Lewis acidity and micro-mesoporous architecture are the critical features of DMC enabled control on gelation process in preparing HPs of high degree of branching. The micro-mesoporous architecture of DMC acts as a nano-reactor for reactant molecules to form primary condensation products which further polymerize yielding dendrimers. Hyperbranched polyesters of degree of branching as high as 90\% could be achieved without gelation using DMC catalysts. (C) 2013 Elsevier B.V. All rights reserved.

}, keywords = {Dendrimers, Double-metal cyanide, heterogeneous catalysis, Hydrophobic solid acid catalyst, Hyperbranched polymers}, issn = {0926-860X}, doi = {10.1016/j.apcata.2013.05.024}, author = {Sebastian, Joby and Srinivas, Darbha} } @article { ISI:000325272100040, title = {Influence of properties of SAPO{\textquoteright}s on the one-pot conversion of mono-, di- and poly-saccharides into 5-hydroxymethylfurfural}, journal = {RSC Advances}, volume = {3}, number = {38}, year = {2013}, month = {JUL}, pages = {17156-17165}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Synthesis of 5-hydroxymethylfurfural (5-HMF) from biomass derived mono-and poly-saccharides is gaining importance because of its usefulness in the preparation of important chemicals. In our work, we have synthesized several silicoaluminophosphate (SAPO) catalysts, and have shown that in the absence of any other pH modifying reagents, those are active in converting mono-and poly-saccharides into 5-HMF under biphasic reaction condition at 175 degrees C. Particularly, SAPO-44 catalyst showed the best activity in the conversion of fructose to yield 78\% 5-HMF with 88\% selectivity. On the contrary, all other catalysts showed lower yields (H-MOR: 63\%, SAPO-5: 32\%, 2DCT: 60\%). Over SAPO-44, good yields for 5-HMF were observed when glucose (67\%), maltose (57\%), cellobiose (56\%) and starch (68\%) were used as substrates. Recycle study carried out with SAPO-44 catalyst in the fructose conversion reaction showed marginal decrease in the activity up to 3rd run and then afterwards constant activity was observed up to 5th run (1st: 78\%, 2nd: 71\%, 3rd: 66\%, 4th: 65\%, 5th: 65\%). Catalyst characterizations revealed that SAPO catalysts have higher hydrophilic nature than H-MOR (Si/Al = 10) and hence it is postulated that this property may help in achieving better results. Further studies on the catalyst characterizations revealed that SAPO-44 undergoes modifications in its structure. However, ICP-OES data suggests that Al and/or P are not leached out in the solution indicating that change in local environment around elements is possible. The influence of acid amount, type of acid site etc. on the catalytic activity is discussed and found out that strong acid sites are required to boost the 5-HMF yields.

}, issn = {2046-2069}, doi = {10.1039/c3ra43197e}, author = {Bhaumik, Prasenjit and Dhepe, Paresh Laxmikant} } @article { ISI:000314177300008, title = {Influence of the sophorolipid molecular geometry on their self-assembled structures}, journal = {Chemistry-an Asian Journal}, volume = {8}, number = {2}, year = {2013}, month = {FEB}, pages = {369-372}, publisher = {WILEY-V C H VERLAG GMBH}, address = {BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY}, keywords = {bolaamphiphiles, helical structures, p-p stacking, Self-assembly, sophorolipids}, issn = {1861-4728}, doi = {10.1002/asia.201200935}, author = {Dhasaiyan, Prabhu and Banerjee, Agnimitra and Visaveliya, Nikunjkumar and Bhagavatula L. V. Prasad} } @article { ISI:000320235000008, title = {Insight into PdCl2(bipy) complex as an efficient catalyst for heck reaction and kinetic investigations in homogeneous medium}, journal = {Kinetics and Catalysis}, volume = {54}, number = {3}, year = {2013}, month = {MAY}, pages = {314-321}, publisher = {MAIK NAUKA/INTERPERIODICA/SPRINGER}, address = {233 SPRING ST, NEW YORK, NY 10013-1578 USA}, abstract = {

PdCl2(bipy) complex (bipy = 2,2{\textquoteright}-bipyrydine) efficiently catalyzes the vinylation of aryl halides. The activity of this catalyst for the Heck reactionwas demonstrated for a variety of aryl halides and olefins in the presence of different organic and inorganic bases. The catalyst is stable under the reaction conditions and no degradation was observed. The kinetics of the Heck coupling of styrene with iodobenzene using the PdCl2(bipy) complex with potassium acetate as a base was studied over a temperature range of 393-413 K in 2-nitro-2-methyl-1-propanol medium. An empirical rate model has been proposed to fit the observed data and is found to be in good agreement with experimental results. The activation energy of the reactionwas found to be 98.70 kJ/mol.

}, issn = {0023-1584}, doi = {10.1134/S0023158413030051}, author = {Jagtap, Sangeeta Vijay and Deshpande, R. M.} } @article {42654, title = {Interatomic coulombic decay in (HF)n,(n=2-3) clusters using CAP/EOM-CCSD method}, journal = {Molecular Physics}, volume = {112}, year = {2013}, month = {NOV}, pages = {669-673}, type = {Article}, abstract = {

The equation-of-motion coupled-cluster method along with the complex absorbing potential has been applied to study the interatomic Coulombic decay mechanism in hydrogen-bonded clusters. We have applied this method to calculate the lifetime of the F 2s inner-valence ionised state of (HF)(n) (n = 2-3) clusters. The lifetime is found to be very short and decreases substantially with increasing the number of HF monomer.

}, keywords = {complex absorbing potential (CAP), equation-of-motion coupled-cluster (EOM-CC), HF clusters, interatomic Coulombic decay (ICD)}, issn = {0026-8976}, doi = {10.1080/00268976.2013.852263}, author = {Ghosh, Aryya and Pal, Sourav and Vaval, Nayana} } @article { ISI:000318565500012, title = {Interesting thermal variations owing to cationic ring structural features in protic ionic liquids}, journal = {Physical Chemistry Chemical Physics}, volume = {15}, number = {21}, year = {2013}, month = {APR}, pages = {8050-8053}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

The present communication divulges interesting thermal behavior of different protic ionic liquids arising due to the hydrophobicity modifications in their parent cationic ring structures. This work assists us in differentiating between protic ionic liquids, their aprotic counterparts and common electrolytes in water. The thermal signatures produced by protic ionic liquids, aprotic ionic liquids and electrolytes emerge as individual fingerprints for them.

}, issn = {1463-9076}, doi = {10.1039/c3cp50314c}, author = {Rai, Gitanjali and Kumar, Anil} } @article { ISI:000324758700022, title = {Interfacial charge recombination of Os(II)-polypyridyl-resorcinol complex on oleic acid capped TiO2 surface: what determines the dynamics?}, journal = {New Journal of Chemistry}, volume = {37}, number = {10}, year = {2013}, month = {JUL}, pages = {3100-3108}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Femtosecond transient absorption spectroscopic studies of an osmium(II)-polypyridyl-resorcinol complex, 1, on oleic acid capped TiO2 have been carried out and the results have been compared with our previous studies on poly(vinyl) alcohol capped TiO2. While on both these surfaces the complex exhibits a single exponential \<120 fs injection, the back electron transfer reaction is slower on the oleic acid capped TiO2 surface early on while it is faster on the same surface at longer times than on poly(vinyl)alcohol capped TiO2. The probable origin of these disparate observations has been analyzed.

}, issn = {1144-0546}, doi = {10.1039/c3nj00550j}, author = {Banerjee, Tanmay and Das, Amitava and Ghosh, Hirendra N.} } @article { ISI:000324387400035, title = {Interplay between crystallization and glass transition in binary Lennard-Jones mixtures}, journal = {Journal of Chemical Physics}, volume = {139}, number = {10}, year = {2013}, month = {SEP}, pages = {Article No. 104501}, publisher = {AMER INST PHYSICS}, type = {Article}, address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA}, abstract = {

In this work we explore the interplay between crystallization and glass transition in different binary mixtures by changing their inter-species interaction length and also the composition. We find that only those systems which form bcc crystal in the equimolar mixture and whose global structure for larger x(A) (x(A) = 0.6, where x(A) is the mole fraction of the bigger particles) is a mixed fcc + bcc phase, do not crystallize at this higher composition. However, the systems whose equimolar structure is a variant of fcc (NaCl type crystal) and whose global structure at larger xA is a mixed NaCl + fcc phase, crystallize easily to this mixed structure. We find that the stability against crystallization of this {\textquoteleft}{\textquoteleft}bcc zone{\textquoteright}{\textquoteright} is due to the frustration between the locally preferred structure (LPS) and the mixed bcc + fcc crystal. Our study suggests that when the global structure is a mixed crystal where a single species contributes to both the crystal forms and where the two crystal forms have large difference in some order parameter related to that species then this induces frustration between the LPS and the global structure. This frustration makes the systems good glass former. When x(A) is further increased (0.70 \<= x(A) \< 0.90) the systems show a tendency towards mixed fcc crystal formation. However, the {\textquoteleft}{\textquoteleft}bcc zone{\textquoteright}{\textquoteright} even for this higher composition is found to be sitting at the bottom of a V shaped phase diagram formed by two different variants of the fcc crystal structure, leading to its stability against crystallization. (C) 2013 AIP Publishing LLC.

}, issn = {0021-9606}, doi = {10.1063/1.4820402}, author = {Banerjee, Atreyee and Chakrabarty, Suman and Bhattacharyya, Sarika Maitra} } @article { ISI:000325780800062, title = {Interplay between crystallization and glass transition in binary lennard-Jones mixtures (vol 139, 104501, 2013)}, journal = {Journal of Chemical Physics}, volume = {139}, number = {14}, year = {2013}, month = {OCT}, pages = {Article No. 149902}, publisher = {AMER INST PHYSICS}, type = {Article}, address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA}, issn = {0021-9606}, doi = {10.1063/1.4824740}, author = {Banerjee, Atreyee and Chakraborty, Suman and Bhattacharyya, Sarika Maitra} } @article { ISI:000319680800041, title = {Isolation, characterization, and identification of catalytically active species in the MoO3/SiO2 catalyst during solid acid catalyzed reactions}, journal = {Chemcatchem}, volume = {5}, number = {6}, year = {2013}, month = {JUN}, pages = {1531-1537}, publisher = {WILEY-V C H VERLAG GMBH}, address = {BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY}, abstract = {

We report the isolation, characterization, and identification of the catalytically active species formed during various acid-catalyzed reactions if silica-supported MoO3 was used as a catalyst. We have reported previously the synthesis and extensive characterization of the silica-supported MoO3 catalyst prepared by the sol-gel process with ammonium heptamolybdate and ethyl silicate-40 as molybdenum and silica precursors, respectively. The TEM images showed uniformly distributed MoO3 nanoparticles on the high-surface area mesoporous silica support and high acidity (0.9mmolg-1) by using temperature-programmed desorption of ammonia (NH3-TPD) analysis. This catalyst has already shown high activity for various acid-catalyzed reactions. To understand the nature of catalytically active species formed during the reaction, the liquid-phase esterification of acetic acid and ethanol was studied as a probe reaction with very high acid conversion (83\%) in 8h. During esterification, the reaction mixture turned blue, which indicated a change in the nature of the catalyst under reaction conditions. These catalytically active species formed in the reaction mixture were isolated and extensively characterized by using FTIR, Raman, powder XRD, BET surface area, NH3-TPD, energy dispersive X-ray, and TEM analysis. The characterization results revealed the insitu formation of silicomolybdic acid on the silica surface in the presence of water, which acts as catalytically active species responsible for the acid-catalyzed reactions.

}, keywords = {esterification reactions, heterogeneous catalysis, Molybdenum, silicon, sol-gel processes}, issn = {1867-3880}, doi = {10.1002/cctc.201200662}, author = {Kotbagi, Trupti V. and Biradar, Ankush V. and Shubhangi B. Umbarkar and Dongare, Mohan K.} } @article { ISI:000315557700001, title = {Isolation, fractionation and evaluation of the antiplasmodial properties of Phyllanthus niruri resident in its chloroform fraction}, journal = {Asian Pacific Journal of Tropical Medicine}, volume = {6}, number = {3}, year = {2013}, month = {MAR}, pages = {169-175}, publisher = {ELSEVIER SCI LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND}, abstract = {

Objective: To investigate the antiplasmodial activity of Phyllanthus niruri (P. niruri) methanol extract (ME) and its fractions in mice. Methods: P. niruri methanol extract and its chloroform, ethanol and aqueous portions were tested against chloroquine-sensitive Plasmodium berghei berghei. in early, established mid repository models of infection using Knight and Peter{\textquoteright}s 4-day suppressive model, Ryley and Peters curative model and Peters prophylactic model respectively. Results: Chemosuppression of parasitaemia (37.65\%-50.53 \%) was elicited by 100-400 mg/kg (b.w.) of ME. At doses of 100 mg/kg b.w., the chloroform fraction (F1) significantly (P\<0.01) suppressed parasitaemia by 85.29\%, while ethanol and aqueous fractions (F2 and F3, respectively) elicited 67.06\% and 51.18\% chemosuppression. The most active fraction, F1 was selected for further antiplasmodial screening. In established infection, ME reduced parasitaemia (15.81\%-62.96\%) while F1 significantly (P\<0.01) reduced parasitaemia (44.36\%-90.48\%), with effects comparable to that of chloroquine (96.48\%). The prophylactic antiplasmodial activity of ME (92.50\% suppression) was also significant (P\<0.01) and was more effective than pyrimethamine (85.00\%). Additionally, cell membrane integrity of non-parasitized erythrocytes incubated with 125-500 mg/mL F1 was maintained. Conclusions: These findings indicate the antiplasmodial efficacy of P. niruri methanol extract, and the localization of this effect in its chloroform fraction.

}, keywords = {malaria, Phyllanthus niruri, Plasmodium}, issn = {1995-7645}, doi = {10.1016/S1995-7645(13)60018-8}, author = {Ifeoma, Obidike and Samuel, Okhale and Itohan, Aboh Mercy and Adeola, Salawu Oluwakanyinsola} } @article { ISI:000324494000004, title = {Isolation, purification and characterization of vinblastine and vincristine from endophytic fungus fusarium oxysporum isolated from catharanthus roseus}, journal = {Plos One}, volume = {8}, number = {9}, year = {2013}, month = {SEP}, pages = {UNSP e71805}, publisher = {PUBLIC LIBRARY SCIENCE}, address = {1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA}, abstract = {

Endophytic fungi reside in a symbiotic fashion inside their host plants, mimic their chemistry and interestingly, produce the same natural products as their hosts and are thus being screened for the production of valuable compounds like taxol, camptothecin, podophyllotoxin, etc. Vinblastine and vincristine are excellent anti-cancer drugs but their current production using plants is non-abundant and expensive. In order to make these drugs readily available to the patients at affordable prices, we isolated the endophytic fungi from Catharanthus roseus plant and found a fungus AA-CRL-6 which produces vinblastine and vincristine in appreciable amounts. These drugs were purified by TLC and HPLC and characterized using UV-Vis spectroscopy, ESI-MS, MS/MS and H-1 NMR. One liter of culture filtrate yielded 76 mu g and 67 mu g of vinblastine and vincristine respectively. This endophytic fungal strain was identified as Fusarium oxysporum based upon its cultural and morphological characteristics and internal transcribed spacer (ITS) sequence analysis.

}, issn = {1932-6203}, doi = {10.1371/journal.pone.0071805}, author = {Kumar, Ashutosh and Patil, Deepak and Rajamohanan, Pattuparambil Ramanpillai and Ahmad, Absar} } @article { ISI:000326845200037, title = {Is it possible to change wettability of hydrophilic surface by changing its roughness?}, journal = {Journal of Physical Chemistry Letters}, volume = {4}, number = {21}, year = {2013}, month = {NOV}, pages = {3692-3697}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Wetting behavior of model rough surfaces made of hydrophilic square pillars is investigated. The hydrophilic pillars are equally spaced on hydrophilic surface. The surface roughnesses are altered by varying the pillar width and interpillar spacing. Wetting to dewetting transition is observed for these surfaces. This is one of the first accounts of observation from molecular simulations where hydrophilic surface converts into hydrophobic by changing its roughness. The extent of hydrophilicities are also changed to gain more insightful observations. Energies of the wetting to dewetting transitions are analyzed by calculating the contribution from water water and water surface energy components. A correlation between energy and the wetting to dewetting transition has been established, which rationally explains the observed water repellent nature of hydrophilic surface as a function of roughness.

}, issn = {1948-7185}, doi = {10.1021/jz401946v}, author = {Pandey, Prithvi Raj and Roy, Sudip} } @article { ISI:000344635200043, title = {I-2-catalyzed regioselective Oxo- and hydroxy-acyloxylation of alkenes and enol ethers: a facile access to alpha-acyloxyketones, esters, and diol derivatives}, journal = {Organic Letters}, volume = {16}, number = {21}, year = {2014}, month = {NOV}, pages = {5674-5677}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

I-2-catalyzed oxo-acyloxylation of alkenes and enol ethers with carboxylic acids providing for the high yield synthesis of a-acyloxyketones and esters is described. This unprecedented regioselective oxidative process employs TBHP and Et3N in stoichiometric amounts under metal-free conditions in DMSO as solvent. Additionally, I-2-catalysis allows the direct hydroxy-acyloxylation of alkenes with the sequential addition of BH3 center dot SMe2 leading to monoprotected diol derivatives in excellent yields.

}, issn = {1523-7060}, doi = {10.1021/ol5027393}, author = {Reddi, Rambabu N. and Prasad, Pragati K. and Sudalai, Arumugam} } @article { ISI:000344440500015, title = {Identification and expression profiling of helicoverpa armigera microRNAs and their possible role in the regulation of digestive protease genes}, journal = {Insect Biochemistry and Molecular Biology}, volume = {54}, year = {2014}, month = {NOV}, pages = {129-137}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

The present investigation is an effort to determine the possible roles of microRNAs (miRNAs) in the regulation of protease gene expression in Helicoverpa armigera upon exposure to plant protease inhibitors (PIs). Using Illumina platform, deep sequencing of 12 small RNA libraries was performed from H. armigera larvae fed on artificial diet (AD) or recombinant Capsicum annuum PI-7 (rCanPI-7) incorporated diet, at various time intervals (0.5, 2, 6, 12, 24, and 48 h). Sequencing data were analyzed with miRDeep2 software; a total of 186 unique miRNAs were identified from all the 12 libraries, out of which 96 were conserved while 90 were novel. These miRNAs showed all the conserved characteristics of insect miRNAs. Homology analysis revealed that most of the identified miRNAs were insect-specific, and more than 50 miRNAs were Lepidoptera-specific. Several candidate miRNAs (conserved and novel) were differentially expressed in rCanPI-7 fed larvae as compared to the larvae fed on AD. H. armigera miRNAs were found to have target sites in several protease genes as well as in protease regulation related genes such as serine PI and immune reactive PI. As expected, negative correlation in the relative abundance miRNAs and their target mRNAs was evident from qualitative real time polymerase chain reaction analysis. The investigation revealed potential roles of miRNAs in H. armigera protease gene regulation. (C) 2014 Elsevier Ltd. All rights reserved.

}, keywords = {Deep sequencing, Helicoverpa armigera, miRNAs, Protease gene regulation, Protease inhibitors}, issn = {0965-1748}, doi = {10.1016/j.ibmb.2014.09.008}, author = {Lomate, Purushottam R. and Mahajan, Neha S. and Kale, Sandip M. and Gupta, Vidya S. and Giri, Ashok P.} } @article {45978, title = {Identification of the Zn substitution sites in La-Zn substituted SrAl12O19 from Al-27 solid-state NMR studies}, journal = {Journal of the American Ceramic Society}, volume = {97}, year = {2014}, month = {SEP}, pages = {2990-2995}, type = {Article}, abstract = {

The La-Zn substituted hexagonal strontium aluminate, Sr1-xLaxAl12-xZnxO19, with the magnetoplumbite structure and having five different coordination environments for Al with different symmetries, is investigated using Al-27 solid-state NMR to get detailed information on the sites of substitution of Zn and the associated changes in the local coordination environments of Al. The objective of the study was to get information on the local structural variations in the isostructural La-Co substituted strontium ferrite, Sr1-xLaxFe12-xCoxO19, showing enhanced magnetic performance on substitution. The NMR studies on the aluminate give direct evidence for the sites of substitution and the changes in the local coordination environments. It is found that Zn is substituted at the 2a and 4f(2) AlO6 octahedral sites. However, an interesting observation from the NMR studies is the stabilization of the Al site occupancy at the penta-coordinated 2b site over the distorted tetrahedral 4eAl site, without any substitution at these sites. Large changes in the quadrupolar coupling constant of the 2a and 4e sites are observed between x=0.2 and 0.3, corresponding to the compositional region showing higher performance in the case of Sr1-xLaxFe12-xCoxO19, indicating the role of distortion of local coordination environments on suitable substitution in controlling the performance parameters.

}, issn = {0002-7820}, doi = {10.1111/jace.13029}, author = {Baby, Bindhu and Dey, Krishna K. and Ajithkumar, Thalasseril G. and Joy, Pattayil A.} } @article { ISI:000330999600057, title = {IFN-gamma signaling maintains skin pigmentation homeostasis through regulation of melanosome maturation}, journal = {Proceedings of the National Academy of Sciences of the United States of America}, volume = {111}, number = {6}, year = {2014}, month = {FEB}, pages = {2301-2306}, publisher = {NATL ACAD SCIENCES}, address = {2101 CONSTITUTION AVE NW, WASHINGTON, DC 20418 USA}, abstract = {

Cellular homeostasis is an outcome of complex interacting processes with nonlinear feedbacks that can span distinct spatial and temporal dimensions. Skin tanning is one such dynamic response that maintains genome integrity of epidermal cells. Although pathways underlying hyperpigmentation cascade are recognized, negative feedback regulatory loops that can dampen the activated melanogenesis process are not completely understood. In this study, we delineate a regulatory role of IFN-gamma in skin pigmentation biology. We show that IFN-gamma signaling impedes maturation of the key organelle melanosome by concerted regulation of several pigmentation genes. Withdrawal of IFN-gamma signal spontaneously restores normal cellular programming. This effect in melanocytes is mediated by IFN regulatory factor-1 and is not dependent on the central regulator microphthalmia-associated transcription factor. Chronic IFN-gamma signaling shows a clear hypopigmentation phenotype in both mouse and human skin. Interestingly, IFN-gamma KO mice display a delayed recovery response to restore basal state of epidermal pigmentation after UV-induced tanning. Together, our studies delineate a new spatiotemporal role of the IFN-gamma signaling network in skin pigmentation homeostasis, which could have implications in various cutaneous depigmentary and malignant disorders.

}, keywords = {detanning, gene regulation, interferon, melanin}, issn = {0027-8424}, doi = {10.1073/pnas.1304988111}, author = {Natarajan, Vivek T. and Ganju, Parul and Singh, Archana and Vijayan, Vinaya and Kirty, Kritika and Yadav, Shalini and Puntambekar, Shraddha and Bajaj, Sonali and Dani, Prachi P. and Kar, Hemanta K. and Gadgil, Chetan J. and Natarajan, Krishnamurthy and Rani, Rajni and Gokhale, Rajesh S.} } @article { ISI:000330603800033, title = {Immobilization of bile salt hydrolase enzyme on mesoporous SBA-15 for co-precipitation of cholesterol}, journal = {International Journal of Biological Macromolecules}, volume = {63}, year = {2014}, month = {FEB}, pages = {218-224}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

We describe herein a simple and effective strategy for immobilization of bile salt hydrolase enzyme by grafting glutaraldehyde groups inside channels of APTES functionalized SBA-15. The increase in glutaraldehyde concentration prevents leakage of enzyme but showed a steep decrease in enzyme activity in the immobilized matrix. So the degree of cross-linking should be the minimum possible to ensure sufficient stability without loss of activity. Cross-linking carried out with 0.1\% glutaraldehyde concentration showed the highest activity, so this was used in all further experiments. Physico-chemical characterizations of the immobilized enzyme were carried out by XRD, N-2 adsorption, TEM, FUR and Si-29 CP-MAS NMR techniques. Immobilized BSH exhibits enhanced stability over a wide pH (3-11) and temperature range (40-80 degrees C) and retains an activity even after recycling experiments and six months of storage. From our in vivo research experiment toward co-precipitation of cholesterol, we have shown that immobilized BSH enzyme may be the promising catalyst for the reduction of serum cholesterol levels in our preliminary investigation. Enhancement in pH stability at the extreme side of pH may favor the use of immobilized BSH enzyme for drug delivery purpose to with stand extreme pH conditions in the gastrointestinal conditions. (C) 2013 Elsevier B.V. All rights reserved.

}, keywords = {Bile salt hydrolase, Co-precipitation of cholesterol, SBA-15}, issn = {0141-8130}, doi = {10.1016/j.ijbiomac.2013.11.008}, author = {Bhange, Pallavi and Sridevi, N. and Bhange, Deu S. and Prabhune, Asmita and Ramaswamy, Veda} } @article { ISI:000331953400004, title = {Immune response to chemically modified proteome}, journal = {Proteomics Clinical Applications}, volume = {8}, number = {1-2, SI}, year = {2014}, month = {FEB}, pages = {19-34}, publisher = {WILEY-V C H VERLAG GMBH}, address = {BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY}, abstract = {

Both enzymatic and nonenzymatic PTMs of proteins involve chemical modifications. Some of these modifications are prerequisite for the normal functioning of cell, while other chemical modifications render the proteins as neo-self antigens, which are recognized as non-self leading to aberrant cellular and humoral immune responses. However, these modifications could be a secondary effect of autoimmune diseases, as in the case of type I diabetes, hyperglycemia leads to protein glycation. The enigma of chemical modifications and immune response is akin to the chick-and-egg paradox. Nevertheless, chemical modifications regulate immune response. In some of the well-known autoimmune diseases such as rheumatoid arthritis, systemic lupus erythematosus, and multiple sclerosis, chemically modified proteins act as autoantigens forming immune complexes. In some instances, chemical modifications are also involved in regulating immune response during pathogen infection. Further, the usefulness of proteomic analysis of immune complexes is briefly discussed.

}, keywords = {Autoantibody, Autoimmune diseases, Immune complex, Immunoproteomics, PTMs}, issn = {1862-8346}, doi = {10.1002/prca.201300068}, author = {Bhat, Shweta and Mary, Sheon and Banarjee, Reema and Giri, Ashok P. and Kulkarni, Mahesh J.} } @article { ISI:000347579200048, title = {Impact of experimental pressure and temperature on semiclathrate hydrate formation for pre-combustion capture of CO2 using tetra-n-butyl ammonium nitrate}, journal = {Energy}, volume = {78}, number = {SI}, year = {2014}, month = {DEC}, pages = {458-464}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

TBANO(3) (tetra-n-butyl ammonium nitrate) is a promising liquid phase promoter for capturing CO2 via HBGS (hydrate based gas separation) technology. In this study, the impact of experimental pressure and temperature on formation of mixed CO2-H-2-TBANO(3) semiclathrate hydrate for the optimum 1.0 mol\% TBANO(3) reported by Babu et al. [1] was investigated. Experimental pressures of 3.0, 4.5 and 6.0 MPa and temperatures of 274.2, 276.2 and 278.2 K were employed. Irrespective of the experimental pressure, shorter induction time was observed for experiments conducted at 274.2 K when compared to the experiments at other temperatures. At a given pressure, the total gas uptake increased with increase in experimental temperature. Similarly at a given temperature, the total gas uptake increases with an increase in pressure. Higher rate of hydrate formation was observed at experimental pressure of 6.0 MPa than at 3.0 and 4.5 MPa irrespective of the experimental temperature. The CO2 composition in hydrate was between 87.5 and 93.2 mol\%. Finally, the gas consumption for 1.0 mol\% TBANO(3) as promoter was much higher than other promoters of quaternary salts like tetra-n-butyl ammonium bromide and tetra-n-butyl ammonium fluoride at comparable concentration and driving force. (C) 2014 Elsevier Ltd. All rights reserved.

}, keywords = {Carbon dioxide capture, Clathrate process, Gas hydrates, Semi-clathrates}, issn = {0360-5442}, doi = {10.1016/j.energy.2014.10.033}, author = {Babu, Ponnivalavan and Datta, Stuti and Kumar, Rajnish and Linga, Praveen} } @article { ISI:000337337000035, title = {Impact of fly ash impurity on the hydrate-based gas separation process for carbon dioxide capture from a flue gas mixture}, journal = {Industrial \& Engineering Chemistry Research}, volume = {53}, number = {23}, year = {2014}, month = {JUN}, pages = {9849-9859}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

The hydrate-based gas separation (HBGS) process for gas mixtures of CO2 + N-2 (flue gas) and CO2 + H-2 (fuel gas) has proven to be very efficient and highly selective for CO2 capture. In addition to CO2 and N-2, flue gas from coal-based thermal power stations can contain impurities such as nitrogen oxides (NOx), sulfur oxides (SOx), and fly ash. In this work, the impact of fly ash on the HBGS process efficiency was investigated. Tetrahydrofuran (THF, 1 mol \%) was used as a thermodynamic promoter, and sodium dodecyl sulfate (SDS) and sodium dodecyl benzenesulfonate (SDBS) (anionic surfactants) were used as kinetic promoters. Whereas the use of THF in the HBGS process reduces the operating pressure significantly, both SDS and SDBS were found to enhance the rate of hydrate formation. It was observed that the hydrate equilibrium conditions did not change in the presence of fly ash. However, the presence of fly ash enhanced the separation efficiency of the HBGS process by reducing the induction time and increasing the kinetics of hydrate formation. Therefore, the presence of fly ash in a flue gas mixture is not detrimental to the HBGS process, which is a positive factor for the capture and geological sequestration of CO2 in the form of gas hydrates.

}, issn = {0888-5885}, doi = {10.1021/ie5001955}, author = {Kumar, Asheesh and Sakpal, Tushar and Linga, Praveen and Kumar, Rajnish} } @conference { ISI:000375936100396, title = {Impact of pressure and temperature on tetra-n-butyl ammonium bromide semi-clathrate process for carbon dioxide capture}, booktitle = {International Conference on Applied Energy, ICAE2014}, series = {Energy Procedia}, volume = {61}, year = {2014}, note = {6th International Conference on Applied Energy (ICAE), Taipei, TAIWAN, MAY 30-JUN 02, 2014}, month = {MAY}, pages = {1780-1783}, publisher = {Elsevier Science BV}, organization = {Elsevier Science BV}, address = {Sara Burgerhartstraat 25, Po Box 211, 1000 AE Amsterdam, Netherlands}, abstract = {

The pre-combustion capture of CO2 in an IGCC power plant employing the hydrate based gas separation (HBGS) process is a novel method currently receiving attention around the world. Tetra-n-butyl ammonium bromide (TBAB) is a promoter that has been shown to improve the efficiency of hydrate formation. In this study, the effect of temperature and pressure on 0.3 mol\% TBAB solution is investigated. The induction time for the experiments conducted at 6.0 MPa and 274.8 K was found to be lower, while nucleation became increasingly random as temperature is increased and pressure is reduced. Total gas uptake and normalized rate of hydrate formation (NR5) is also the highest for the experiments conducted at 6.0 MPa and 274.8 K. However, it was found that the hydrate phase CO2 composition remains relatively constant at both reduced temperatures and pressures. (C) 2014 The Authors. Published by Elsevier Ltd.

}, keywords = {Carbon dioxide capture, Clathrate process, Gas hydrates, Gas separation, Promoters, tetra-n-butyl ammonium bromide}, issn = {1876-6102}, doi = {10.1016/j.egypro.2014.12.211}, author = {Babu, Ponnivalavan and Chin, Weng Inn and Kumar, Rajnish and Linga, Praveen}, editor = {Yan, J. and Lee, D. J. and Chou, S. K. and Desideri, U. and Li, H.} } @article { ISI:000339470100014, title = {Improved method for specificity annotation shows a distinct evolutionary divergence among the microbial enzymes of the cholylglycine hydrolase family}, journal = {Microbiology-SGM}, volume = {160}, number = {6}, year = {2014}, month = {JUN}, pages = {1162-1174}, publisher = {SOC GENERAL MICROBIOLOGY}, address = {MARLBOROUGH HOUSE, BASINGSTOKE RD, SPENCERS WOODS, READING RG7 1AG, BERKS, ENGLAND}, abstract = {

Bile salt hydrolases (BSHs) are gut microbial enzymes that play a significant role in the bile acid modification pathway. Penicillin V acylases (PVAs) are enzymes produced by environmental microbes, having a possible role in pathogenesis or scavenging of phenolic compounds in their microbial habitats. The correct annotation of such physiologically and industrially important enzymes is thus vital. The current methods relying solely on sequence homology do not always provide accurate annotations for these two members of the cholylglycine hydrolase (CGH) family as BSH/PVA enzymes. Here, we present an improved method [binding site similarity (BSS)-based scoring system] for the correct annotation of the CGH family members as BSH/PVA enzymes, which along with the phylogenetic information incorporates the substrate specificity as well as the binding site information. The BSS scoring system was developed through the analysis of the binding sites and binding modes of the available BSH/PVA structures with substrates glycocholic acid and penicillin V. The 198 sequences in the dataset were then annotated accurately using BSS scores as BSH/PVA enzymes. The dataset presented contained sequences from Gram-positive bacteria, Gram-negative bacteria and archaea. The clustering obtained for the dataset using the method described above showed a clear distinction in annotation of Gram-positive bacteria and Gram-negative bacteria Based on this clustering and a detailed analysis of the sequences of the CGH family in the dataset, we could infer that the CGH genes might have evolved in accordance with the hypothesis stating the evolution of diderms and archaea from the monoderms.

}, issn = {1350-0872}, doi = {10.1099/mic.0.077586-0}, author = {Panigrahi, Priyabrata and Sule, Manas and Sharma, Ranu and Ramasamy, Sureshkumar and Suresh, C. G.} } @article {46362, title = {Improving the energy density of Li-ion capacitors using polymer-derived porous carbons as cathode}, journal = {Electrochimica Acta}, volume = {130}, year = {2014}, month = {JUN }, pages = {766-770}, type = {Article}, abstract = {

High energy density Li-ion hybrid electrochemical capacitors (Li-HEC) are fabricated with 3 D architectured high surface area porous carbon (HSPC) derived from the poly(acrylamide-co-acrylic acid) potassium salt in a single step without any activating agent. The obtained HSPC exhibits high specific surface area of 1490 m(2) g(-1) and characterized with several analytical techniques. Li-HEC is fabricated with insertion type Li4Ti5O12 anode by adjusting the mass balance based on the single electrode performance with Li. The Li-HEC delivered the maximum energy density of similar to 55 Wh kg(-1), which is much higher than commercially available activated carbon (similar to 36 Wh kg(-1)). Further HSPC based Li-HEC delivered excellent cycleability and rendered similar to 87\% of initial value after 2000 cycles. (C) 2014 Elsevier Ltd. All rights reserved.

}, keywords = {energy density, Li-ion hybrid electrochemical capacitors, non-aqueous, porous carbon}, issn = {0013-4686}, doi = {10.1016/j.electacta.2014.03.079}, author = {Puthusseri, Dhanya and Aravindan, Vanchiappan and Madhavi, Srinivasan and Ogale, Satishchandra} } @article {43228, title = {In situ characterisation of nanoscale electromechanical properties of quasi-two-dimensional MoS2 and MoO3, arXiv preprint arXiv}, journal = {Condensed Matter Materials Science}, volume = {1}, year = {2014}, month = {SEP}, abstract = {

Precise manipulation of electronic band structures of two-dimensional (2D) transition metal dichalcogenides and oxides (TMD\&Os) via localised strain engineering is an exciting avenue for exploiting their unique characteristics for electronics, optoelectronics, and nanoelectromechanical systems (NEMS) applications. This work experimentally demonstrates that mechanically-induced electrical transitions can be engineered in quasi-2D molybdenum disulphide (MoS2) and molybdenum trioxide (MoO3) using an in situ electrical nanoindentation technique. It is shown that localised strains on such quasi-2D layers can induce carrier transport alterations, thereby changing their electrical conduction behaviour. Such strain effects offer a potential tool for precisely manipulating the electronic transport properties of 2D TMD\&Os, and understanding the interactions of the atomic electronic states in such layered materials.

}, author = {Walia, Sumeet and Nili, Hussein and Balendhran, Sivacarendran and Late, Dattatray J. and Sriram, Sharath and Bhaskaran, Madhu} } @article { ISI:000333057300005, title = {In situ pH management for microbial culture in shake flasks and its application to increase plasmid yield}, journal = {Journal of Industrial Microbiology \& Biotechnology}, volume = {41}, number = {4}, year = {2014}, month = {APR}, pages = {647-655}, publisher = {SPRINGER HEIDELBERG}, address = {TIERGARTENSTRASSE 17, D-69121 HEIDELBERG, GERMANY}, abstract = {

Shake flasks are widely used to culture microorganisms, but they do not allow for pH control without additional infrastructure. In the presence of a carbon source like glucose, culture pH typically decreases due to overflow metabolism and can limit the growth of microorganisms in shake flasks. In this study, we demonstrate the use of magnesium hydroxide-loaded pH managing hydrogels (m-pHmH) for in situ base release to counter the decrease in culture pH in shake flasks using Escherichia coli as a model organism, in both complex and mineral salts medium. Base release from m-pHmH is shown to increase with decreasing pH (22-fold increase in release rate from pH 8 to 5), thus providing feedback from culture pH. The addition of m-pHmH resulted in better pH maintenance and higher biomass yields of E. coli K12 in media containing glucose as a carbon source. The use of m-pHmH with additional buffer resulted in pH being maintained above 6.9 while pH decreases below 5 without m-pHmH. We demonstrate one application of such in situ pH management to increase the volumetric plasmid yield from E. coli in shake flask culture. In situ glucose release through a hydrogel to mimic fed-batch culture along with the addition of m-pHmH resulted in a 395 \% increase in volumetric plasmid yield to 38 mu g/ml in shake flask culture.

}, keywords = {In situ pH control, Magnesium hydroxide, pH-responsive base release, Shake flask culture}, issn = {1367-5435}, doi = {10.1007/s10295-014-1405-8}, author = {Sanil, Reenu and Maralingannavar, Vishwanathgouda and Gadgil, Mugdha} } @article { ISI:000330489500020, title = {In situ synthesized BSA capped gold nanoparticles: effective carrier of anticancer drug methotrexate to MCF-7 breast cancer cells}, journal = {Materials Science \& Engineering C-Materials For Biological Applications}, volume = {34}, year = {2014}, month = {JAN}, pages = {158-167}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

The proficiency of MTX loaded BSA capped gold nanoparticles (Au-BSA-MTX) in inhibiting the proliferation of breast cancer cells MCF-7 as compared to the free drug Methotrexate (MTX) is demonstrated based on MTT and Ki-67 proliferation assays. In addition, DNA ladder gel electrophoresis studies, flow cytometry and TUNEL assay confirmed the induction of apoptosis by MTX and Au-BSA-MTX in MCF-7 cells. Notably, Au-BSA-MTX: was found to have higher cytotoxicity on MCF-7 cells compared with an equivalent dose of free MTX. The enhanced activity is attributed to the preferential uptake of Au-BSA-MTX particles by MCF-7 cells due to the presence of BSA that acts as a source of nutrient and energy to the rapidly proliferating MCF-7 cells. Moreover, the targeting ability of the drug MTX to the over expressed folate receptors on MCF-7 cells also contributes to the enhanced uptake and activity. Taken together, these results unveil that Au-BSA-MTX could be more effective than free drug for cancer treatment. (C) 2013 Elsevier B.V. All rights reserved.

}, keywords = {Apoptosis, Bovine serum albumin, Cancer therapy, Cytotoxicity, Dual active agents, gold nanoparticles}, issn = {0928-4931}, doi = {10.1016/j.msec.2013.09.004}, author = {Murawala, Priyanka and Tirmale, Amruta and Shiras, Anjali and Bhagavatula L. V. Prasad} } @article { ISI:000337645600001, title = {In the sense of transcription regulation by G-quadruplexes: asymmetric effects in sense and antisense strands}, journal = {Biochemistry}, volume = {53}, number = {23}, year = {2014}, month = {JUN}, pages = {3711-3718}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

G-Quadruplexes occupy important regulatory regions in the genome. DNA G-quadruplexes in the promoter regions and RNA quadruplexes in the UTRs (untranslated regions) have been individually studied and variously implicated at different regulatory levels of gene expression. However, the formation of G-quadruplexes in the sense and antisense strands and their corresponding roles in gene regulation have not been studied in much detail. In the present study, we have elucidated the effect of strand asymmetry in this context. Using biophysical methods, we have demonstrated the formation of stable G-quadruplex structure in vitro using CD and UV melting. Additionally, ITC was employed to demonstrate that a previously reported selective G-quadruplex ligand was able to bind and stabilize the G-quadruplex in the present sequence. Further, we have shown using reporter constructs that although the DNA G-quadruplex in either strand can reduce translation efficiency, transcriptional regulation differs when G-quadruplex is present in the sense or antisense strand. We demonstrate that the G-quadruplex motif in the antisense strand substantially inhibits transcription, while when in the sense strand, it does not affect transcription, although it does ultimately reduce translation. Further, it is also shown that the G-quadruplex stabilizing ligand can enhance this asymmetric transcription regulation as a result of the increased stabilization of the G-quadruplex.

}, issn = {0006-2960}, doi = {10.1021/bi401451q}, author = {Agarwal, Tani and Roy, Saumya and Kumar, Santosh and Chakraborty, Tushar Kanti and Maiti, Souvik} } @article { ISI:000340353100013, title = {In1-XGaXN@ZnO: a rationally designed and quantum dot integrated material for water splitting and solar harvesting applications}, journal = {Dalton Transactions}, volume = {43}, number = {33}, year = {2014}, month = {SEP}, pages = {12546-12554}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

The highly desirable combination of the visible light absorption properties of In1-xGaxN Quantum dots (QD) along with the multifunctionality of ZnO into a single integrated material was prepared for solar harvesting. This is the first report on InGaN QD integrated with ZnO (InGaN@ZnO), synthesized by a highly reproducible, simple combustion method in 15 min. Structural, microstructural and electronic integration of the nitride and oxide components of InGaN@ZnO was demonstrated by appropriate characterization methods. Self-assembly of InGaN QD is induced in growing nascent zinc oxo nanoclusters taking advantage of the common wurtzite structure and nitrogen incorporation at the expense of oxygen vacancies. Direct integration brings about a single phase structure exhibiting extensive visible tight absorption and high photostability. InGaN@ZnO suggests synergistic operation of tight harvesting and charge conducting components for solar H-2 generation without using any co-catalyst or sacrificial agent, and a promising photocurrent generation at 0 V under visible light illumination. The present study suggests a direct integration of QD with the host matrix and is a potential method to realize the advantages of QDs.

}, issn = {1477-9226}, doi = {10.1039/c4dt01268b}, author = {Rajaambal, Sivaraman and Mapa, Maitri and Gopinath, Chinnakonda S.} } @article { ISI:000345226100028, title = {Indanthrone derived disordered graphitic carbon as promising insertion anode for sodium ion battery with long cycle life}, journal = {Electrochimica Acta}, volume = {146}, year = {2014}, month = {NOV}, pages = {218-223}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

We report facile, one step synthesis of disordered graphitic carbon by high temperature (1000 degrees C) pyrolysis of indanthrone dye (ID). The pyrolysed carbon is disordered in nature and the same is clearly evidenced by various analytical techniques like X-ray diffraction, Raman spectroscopy and high resolution transmission electron microscopy. Na-insertion properties of such indanthrone dye derived disordered graphitic carbon (IDDGC) is evaluated in half-cell assembly (Na/IDDGC). The test cell delivered a reversible capacity of similar to 160 mAh g(-1) at current density of 25 mAg 1. In addition, excellent cycling profiles are noted for such IDDGC, which retains 67\% of initial reversible capacity after 500 cycles. The present study clearly highlights the importance of disorder in the graphitic carbon for efficient Na-ion storage. (C) 2014 Elsevier Ltd. All rights reserved.

}, keywords = {anode, disordered carbon, indanthrone, Na-ion battery}, issn = {0013-4686}, doi = {10.1016/j.electacta.2014.09.052}, author = {Suryawanshi, Anil and Mhamane, Dattakumar and Nagane, Satyawan and Patil, Shankar and Aravindan, Vanchiappan and Ogale, Satishchandra and Srinivasan, Madhavi} } @article {43346, title = {Influence of different species of Penicillium and their culture filtrates on seed germination and seedling growth of sorghum}, journal = {Journal of Biochemical Technology}, volume = {5}, year = {2014}, month = {DEC}, pages = {832 - 837}, abstract = {The present investigations influence of Penicillium species and their culture filtrates on the seed germination and seedling growth of sorghum was studied. Culture filtrate of P. nordicum, P. verrucosum, P. chrysogenum, P. commune, P. citrinum, P.camemberti and P. digitatum were comparatively more toxic and significantly inhibited the seed germination and seedling growth varied with the species. However, pathogenicity of different inoculum of Penicillium species also exhibited varying seedling growth inhibition with P. citrinum, P. chrysogenum, P. commune, P. italicum, P. verrucosum and P. expansum assayed by water agar method. A significant phytotoxicity of these species inhibited coleoptile 32-70\%, radicle 10-87\% and leaf growth 20-86\% with correlation coefficient 0.65, 0.67 and 0.79\%, and were observed respectively. In-vitro mycotoxin production was assayed by culture filtrates of major mycotoxigenic strains revealed production of ochratoxin A (OTA), cyclopiazonic acid (CPA), rubratoxin B (RTB), griseofulvin (GRI), citrinin (CIT), patulin (PAT), penitrem A (PENA) and mycophenolic acid (MPA) screened by TLC/HPLC. Toxicity of species of Penicillium on seed germination, coleoptile, radicle, and leaf elongation inhibition may be attributed to the toxin-chemotypes produced by the species of Penicillium. However, even non-toxigenic strains of Penicillium also caused mild inhibition which may be attributed to the presence of other toxin-chemotypes.}, author = {Vankudoth, Koteswara Rao} } @article { ISI:000343715000091, title = {Influence of method of preparation on the activity of La-Ni-Ce mixed oxide catalysts for dry reforming of methane}, journal = {RSC Advances}, volume = {4}, number = {91}, year = {2014}, month = {OCT}, pages = {50226-50232}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

La-Ni-x-Ce1-x mixed oxide catalysts were prepared by a sol-gel method varying the Ni composition (0 \<= x \<= 1). The catalysts were characterized by X-ray diffraction (XRD), inductively coupled plasma optical emission spectroscopy (ICP-OES), BET surface area, X-ray photoelectron spectroscopy (XPS), temperature-programmed reduction (TPR), H-2 chemisorption and Fourier transform infrared spectroscopy (FT-IR) techniques. CO2 reforming of methane was carried out at atmospheric pressure and 800 degrees C, maintaining a reactant CO2/CH4/N-2 ratio of 80/80/80 (total flow rate = 240 ml min(-1), GHSV of 28 800 h(-1)). The catalysts offered higher activity even at lower Ni compositions. LaNi0.4Ce0.6O3. showed the highest conversion of CH4 and CO2. The H-2/CO ratio in the syngas was stable at 0.85 +/- 0.02. The performance of the sol-gel catalysts was compared with that of the hydrothermally prepared catalysts, reported earlier. High surface area and better Ni dispersion were found to be the reasons for superior activity of the sol-gel catalysts.

}, issn = {2046-2069}, doi = {10.1039/c4ra07098d}, author = {Sagar, T. V. and Sreelatha, N. and Hanmant, G. and Surendar, M. and Lingaiah, N. and Rao, K. S. Rama and Satyanarayana, C. V. V. and Reddy, I. A. K. and Prasad, P. S. Sai} } @article { ISI:000338605600002, title = {Influence of starting precursors and synthesis methods on the physiochemical properties of zirconia}, journal = {Materials Research Bulletin}, volume = {55}, year = {2014}, month = {JUL}, pages = {8-12}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

Under identical and judiciously pre-optimized synthesis conditions, the influence of different combinations of zirconium sources and/or post treatment conditions on structural properties, thermal stability, phase composition and morphology of zirconia has been investigated. High surface area tetragonal zirconia could be synthesized in a cost-effective manner from 1 M solution of zirconium oxynitrate at pH 11 using aqueous ammonia solution as a precipitant when calcined at 400 degrees C for 3 h. Irrespective of the preparation method, pH and starting precursor, zirconia samples prepared without digestion contained dominant monoclinic phase with some traces of tetragonal phase when calcined at 700 degrees C. Even though there is linear decrease in surface area with increase in the crystallite size for each sample as a function of calcination temperature, no co-relation between the surface area and crystallite size could be achieved. SEM images show agglomerated and irregular shape particles between 10 to 20 mu m. (C) 2014 Elsevier Ltd. All rights reserved.

}, keywords = {Oxides, Sol-gel chemistry, Thermogravimetric analysis (TGA)}, issn = {0025-5408}, doi = {10.1016/j.materresbull.2014.03.010}, author = {Gaydhankar, T. R. and Jha, Ratnesh Kumar and Nikalje, M. D. and Waghmare, K. J.} } @article { ISI:000339995100067, title = {Insecticidal potential of defense metabolites from ocimum kilimandscharicum against helicoverpa armigera}, journal = {Plos One}, volume = {9}, number = {8}, year = {2014}, month = {AUG}, pages = {e104377}, publisher = {PUBLIC LIBRARY SCIENCE}, address = {1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA}, abstract = {

Genus Ocimum contains a reservoir of diverse secondary metabolites, which are known for their defense and medicinal value. However, the defense-related metabolites from this genus have not been studied in depth. To gain deeper insight into inducible defense metabolites, we examined the overall biochemical and metabolic changes in Ocimum kilimandscharicum that occurred in response to the feeding of Helicoverpa armigera larvae. Metabolic analysis revealed that the primary and secondary metabolism of local and systemic tissues in O. kilimandscharicum was severely affected following larval infestation. Moreover, levels of specific secondary metabolites like camphor, limonene and beta-caryophyllene (known to be involved in defense) significantly increased in leaves upon insect attack. Choice assays conducted by exposing H. armigera larvae on O. kilimandscharicum and tomato leaves, demonstrated that O. kilimandscharicum significantly deters larval feeding. Further, when larvae were fed on O. kilimandscharicum leaves, average body weight decreased and mortality the larvae increased. Larvae fed on artificial diet supplemented with O. kilimandscharicum leaf extract, camphor, limonene and beta-caryophyllene showed growth retardation, increased mortality rates and pupal deformities. Digestive enzymes of H. armigera - namely, amylase, protease and lipase- showed variable patterns after feeding on O. kilimandscharicum, which implies striving of the larvae to attain required nutrition for growth, development and metamorphosis. Evidently, selected metabolites from O. kilimandscharicum possess significant insecticidal activity.

}, issn = {1932-6203}, doi = {10.1371/journal.pone.0104377}, author = {Singh, Priyanka and Jayaramaiah, Ramesha H. and Sarate, Priya and Thulasiram, Hirekodathakallu V. and Kulkarni, Mahesh J. and Giri, Ashok P.} } @article { ISI:000333675600057, title = {In-Silico analysis of binding site features and substrate selectivity in plant flavonoid-3-o glycosyltransferases (F3GT) through molecular modeling, docking and dynamics simulation studies}, journal = {Plos One}, volume = {9}, number = {3}, year = {2014}, month = {MAR}, pages = {e92636}, publisher = {PUBLIC LIBRARY SCIENCE}, address = {1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA}, abstract = {

Flavonoids are a class of plant secondary metabolites that act as storage molecules, chemical messengers, as well as participate in homeostasis and defense processes. They possess pharmaceutical properties important for cancer treatment such as antioxidant and anti-tumor activities. The drug-related properties of flavonoids can be improved by glycosylation. The enzymes glycosyltransferases (GTs) glycosylate acceptor molecules in a regiospecific manner with the help of nucleotide sugar donor molecules. Several plant GTs have been characterized and their amino acid sequences determined. However, three-dimensional structures of only a few are reported. Here, phylogenetic analysis using amino acid sequences have identified a group of GTs with the same regiospecific activity. The structures of these closely related GTs were modeled using homologous GT structures. Their substrate binding sites were elaborated by docking flavonoid acceptor and UDP-sugar donor molecules in the modeled structures. Eight regions near the acceptor binding site in the N- and C-terminal domain of GTs have been identified that bind and specifically glycosylate the 3-OH group of acceptor flavonoids. Similarly, a conserved motif in the C-terminal domain is known to bind a sugar donor substrate. In certain GTs, the substitution of a specific glutamine by histidine in this domain changes the preference of sugar from glucose to galactose as a result of changed pattern of interactions. The molecular modeling, docking, and molecular dynamics simulation studies have revealed the chemical and topological features of the binding site and thus provided insights into the basis of acceptor and donor recognition by GTs.

}, issn = {1932-6203}, doi = {10.1371/journal.pone.0092636}, author = {Sharma, Ranu and Panigrahi, Priyabrata and Suresh, C. G.} } @article { ISI:000344339700002, title = {Interactions of a low molecular weight inhibitor from streptomyces sp. MBR04 with human cathepsin D: implications in mechanism of inactivation}, journal = {Applied Biochemistry and Biotechnology}, volume = {174}, number = {5}, year = {2014}, month = {NOV}, pages = {1705-1723}, publisher = {HUMANA PRESS INC}, address = {999 RIVERVIEW DRIVE SUITE 208, TOTOWA, NJ 07512 USA}, abstract = {

Cathepsin D, a lysosomal aspartic protease, is of potential interest as a target for drug design due to its implication in breast and ovarian cancer. The article reports a low molecular weight cathepsin D inhibitor from Streptomyces sp. MBR04. The M-r of the inhibitor was 1,078 Da as determined by MALDI-TOF, and the amino acid analysis showed the presence of Asp, Asp, Gly, Ala, Lys, Leu, Tyr, Trp residues. The steady-state kinetic interactions revealed reversible, competitive, slow-tight-binding nature of the inhibitor with an IC50 and K (i) values of 3.2 and 2.5 nM, respectively. The binding of the inhibitor with the enzyme and the subsequent conformational changes were monitored by exploiting the intrinsic fluorescence of the surface exposed Trp-54 residue. Based on the fluorescence and circular dichroism studies, we demonstrate that the inhibitor binds to the active site of cathepsin D and causes inactivation. All these kinetic, thermodynamic, and quenching studies suggest that the newly isolated peptidic inhibitor could be a potential scaffold to study and can be used to develop new potent therapeutic lead molecule for the development of drugs. The inhibitor will be significant as a potential lead molecule to target cathepsin D.

}, keywords = {Cancer treatment, Cathepsin D inhibitor, Inactivation mechanism, Slow-tight-binding inhibition, Streptomyces sp MBR04}, issn = {0273-2289}, doi = {10.1007/s12010-014-1009-9}, author = {Menon, Vishnu and Rao, Mala} } @article { ISI:000344451800020, title = {Interchain relay of antiferromagnetic ordering in 1D Co(II) coordination polymers via pi-pi interactions}, journal = {CrystEngComm}, volume = {16}, number = {36}, year = {2014}, month = {SEP}, pages = {8523-8530}, type = {Article}, doi = {10.1039/c4ce01010h}, author = {Ahmad, Musheer and Das, Raja and Mrozinski, Jerzy and Bienko, Alina and Poddar, Pankaj and Bharadwaj, Parimal K.} } @article { ISI:000341543000009, title = {Intermediate hamiltonian fock space multireference coupled cluster approach to core excitation spectra}, journal = {Journal of Chemical Theory and Computation}, volume = {10}, number = {9}, year = {2014}, month = {SEP}, pages = {3656-3668}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

The Fock space multireference coupled cluster (FSMRCC) method provides an efficient approach for the direct calculation of excitation energies. In intermediate Hamiltonian (IH-FSMRCC) formulation, the method is free from intruder state problems and associated convergence difficulties, even with a large model space. In this paper, we demonstrate that the IH-FSMRCC method with suitably chosen model space can be used for the accurate description of core excitation spectra of molecules, and our results are in excellent agreement with the experimental values. We have investigated the effect of choice of model space on the computed results. Unlike the equation-of-motion (EOM)-based method, the IH-FSMRCC does not require any special technique for convergence and in singles and doubles approximation gives a performance comparable to that of the standard EOMEE-CCSD method, even better in some of the cases.

}, issn = {1549-9618}, doi = {10.1021/ct500285e}, author = {Dutta, Achintya Kumar and Gupta, Jitendra and Vaval, Nayana and Pal, Sourav} } @article { ISI:000336942100020, title = {Investigation of C-C bond formation mediated by bombyx mori silk fibroin materials}, journal = {ACS Sustainable Chemistry \& Engineering}, volume = {2}, number = {6}, year = {2014}, month = {JUN}, pages = {1510-1517}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

The formation of C-C bonds is a prerequisite for all life on earth. Understanding the role of proteins in mediating the formation of these bonds is important for understanding biological mechanisms in evolution, as well as for designing {\textquoteleft}{\textquoteleft}green catalysts{\textquoteright}{\textquoteright}. In this work, the ability of silk fibroin (SF) proteins to mediate selective C-C bond formation under mild conditions was comprehensively evaluated and compared between different SF-based materials and other proteins. Aqueous SF solution (ASFS), freeze-dried SF (FDSF), mesoporous SF (MPSF), and SF hydrogel (SFHG) materials were prepared and characterized by a variety of techniques including, among others, FE-SEM, ICP-OES, FT-IR, and TGA. The nitroaldol (Henry) reaction, Knoevenagel condensation, and direct aldol reaction were used as models for this study, in which the recovery and reusability of the protein was also evaluated.

}, keywords = {Aldol-like reactions, C-C Bond formation, Knoevenagel condensation, Proteins, Silk fibroin}, issn = {2168-0485}, doi = {10.1021/sc500184r}, author = {Kuehbeck, Dennis and Ghosh, Munmun and Sen Gupta, Sayam and Diaz, David Diaz} } @article { ISI:000341141800050, title = {Investigation of gas permeation properties of film forming polymeric ionic liquids (PILs) based on polybenzimidazoles}, journal = {Journal of Membrane Science}, volume = {470}, year = {2014}, month = {NOV}, pages = {494-503}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Polymeric ionic liquids (PILs) are emerging as new generation membrane materials for CO2 separation. Gas permeation properties of a recently developed PIL family based on three structurally different polybenzimidazoles (PBIs) possessing excellent film forming characteristics are reported. Effects of cationic backbone and anions on gas permeation properties of PILs using pure gases (He, H-2, N-2, CH4, and CO2) were examined at 20 atm upstream pressure and correlated with their physical properties. In comparison to the parent PBIs, PILs exhibited generally higher CO2 permeability, without largely affecting CO2 based selectivity. Some of these PILs exhibiting high PCO2/PCH4, selectivity and P-H2/P-CO2, approaching similar to 1 indicated dominance of CO2 sorption over diffusion. The CO2 sorption specificity of these PILs was distinctly observed based on their improved S-CO2/S-N2, S-CO2/S-CH4 and S-CO2/S-H2 selectivity than their parent PBIs. A large variation in permeation properties of PILs based on a common polycation but different anions indicated that anions play a crucial role on governing gas permeation properties of these PILs. (C) 2014 Elsevier B.V. All rights reserved

}, keywords = {Gas permeation, Membranes for CO2 separation, Polybenzimidazole, Polymeric ionic liquid}, issn = {0376-7388}, doi = {10.1016/j.memsci.2014.07.076}, author = {Bhavsar, Rupesh S. and Kumbharkar, Santosh C. and Kharul, Ulhas K.} } @article { ISI:000328952500024, title = {Investigations into variations in local cationic environment in layered oxide series InGaO3(ZnO)(m) (m=1-4)}, journal = {Dalton Transactions}, volume = {43}, number = {5}, year = {2014}, month = {NOV}, pages = {2120-2126}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Layered oxides of the series InGaO3(ZnO)(m) (m = 1-4) are interesting due to their structural anisotropy. Here, we report a comprehensive study of their structural details, focusing on the local cationic environment in bulk powder samples by MASNMR and EXAFS, which is hitherto not attempted. It is found that the Ga geometry varies gradually from pure pentacoordinated to a mixture of penta and tetracoordinated with increasing amounts of tetracoordination as we move across the series, contrary to previous reports suggesting exclusively trigonal bipyramidal coordination in all the compounds. A similar observation is also made in the case of Zn and structural evolution involving the dissolution of Ga in a ZnO4 tetrahedral network in a sandwich layer can be discerned, as the insulating ZnO layer size increases.

}, issn = {1477-9226}, doi = {10.1039/c3dt52011k}, author = {Narendranath, Soumya B. and Yadav, Ashok Kumar and Ajithkumar, Thalasseril G. and Bhattacharyya, Dibyendu and Jha, Shambhu Nath and Dey, Krishna K. and Raja, Thirumalaiswamy and Devi, R. Nandini} } @article { ISI:000342770500024, title = {Invoking pairwise interactions in water-promoted diels-alder reactions by using ionic liquids as cosolvents}, journal = {Chemphyschem}, volume = {15}, number = {14}, year = {2014}, month = {OCT}, pages = {3067-3077}, publisher = {WILEY-V C H VERLAG GMBH}, address = {BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY}, abstract = {

Rate constants and derived activation parameters of organic reactions in aqueous media, in particular Diels-Alder reactions, are sensitive to the presence of cosolvents in water. To enhance the solubility window of water, we introduced ionic liquids as cosolvents in the aqueous Diels-Alder reaction between anthracene-9-carbinol and N-ethylmaleimide. The reactive potentials of the organic compounds are parameterized by using semi-empirical quantum chemical methods. The principle of Savage-Wood additivity of group interactions is used to quantify the pairwise group interactions among chemically inert ionic liquids and organic reactants, both at initial and transition states of the reaction. The present approach shows promise, as the use of simple calculations from easily available kinetic data can help researchers to understand the versatility of green ionic-liquid alternatives to volatile organic solvents.

}, issn = {1439-4235}, doi = {10.1002/cphc.201402338}, author = {Manna, Arpan and Kumar, Anil} } @article { ISI:000338118400007, title = {Iodine-catalyzed aromatization of tetrahydrocarbazoles and its utility in the synthesis of glycozoline and murrayafoline A: a combined experimental and computational investigation}, journal = {Organic \& Biomolecular Chemistry}, volume = {12}, number = {27}, year = {2014}, month = {JUN}, pages = {4832-4836}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

A new protocol for the aromatization of tetrahydrocarbazoles has been achieved using a catalytic amount of iodine, giving high yields. The role of iodine in the aromatization has been explained by DFT, and its wide scope is extended to the total synthesis of glycozoline and murrayafoline A. This method has proven to be tolerant of a broad range of functional groups.

}, issn = {1477-0520}, doi = {10.1039/c4ob00635f}, author = {Humne, Vivek T. and Dangat, Yuvraj B. and Vanka, Kumar and Lokhande, Pradeep} } @article { ISI:000337783900075, title = {Ionic control on the morphology of ytterbium manganese oxide nanorods and nanoplates in a surfactant-free synthesis and their magnetic properties}, journal = {Journal of Physical Chemistry C}, volume = {118}, number = {24}, year = {2014}, month = {JUN}, pages = {13268-13275}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Here, we report the synthesis of multiferroic, single-crystalline ID YbMnO3 in nanoregime. By using ionic chemistry without the use of surfactant or template, we demonstrate control synthesis of one- and two-dimensional nanoparticles of YbMnO3. Magnetic properties of YbMnO3 show influence of morphology. Detailed alternating current (ac) and direct current (dc) magnetic study shows ferromagnetic interaction of Mn3+ and Yb3+ moments in nanorods of YbMnO3 below similar to 35 K.

}, issn = {1932-7447}, doi = {10.1021/jp503591f}, author = {Das, Raja and Poddar, Pankaj} } @article { ISI:000339367500022, title = {Ionization-induced tautomerization in cytosine and effect of solvation}, journal = {Journal of Physical Chemistry A}, volume = {118}, number = {28}, year = {2014}, month = {JUL}, pages = {5323-5332}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

The recent observation of excitation-induced tautomerization in gas-phase cytosine motivated us to investigate the possibility of facile tautomerization in ionized cytosine and the effect of solvation on the tautomerization barriers. The tautomerization mechanisms were characterized at the density functional theory (DFT)omega B97X-D and coupled-cluster singles and doubles (CCSD) levels of theory. Vertical and adiabatic ionization energies (VIEs and AIEs, respectively) of the tautomers of cytosine and the microsolvated species were calculated with the equation-of-motion ionization-potential coupled-cluster (EOM-IP-CCSD) method. We observed that, in microsolvated cytosine, the solvatochromic shifts of the VIEs can be both blue- and red-shifted depending on the tautomers. This is explained by the analysis of the charge dipole interactions between the cytosine and water molecules. We noticed that, upon ionization, gas-phase tautomerization barriers are reduced by 0-4 kcal/mol, whereas microsolvated (with one water) tautomerization barriers are reduced by 4-5 kcal/mol. We also investigated the tautomerization process in solvation using a continuum model with one active water molecule in the quantum mechanical region. We noticed that, even though bulk solvation has a significant effect on ionization energies, its effect on the ionization-induced tautomerization barrier is minimal.

}, issn = {1089-5639}, doi = {10.1021/jp503947d}, author = {Das, Tamal and Ghosh, Debashree} } @article {43391, title = {Isohexide-diacetal based polymers and a process thereof}, number = {PCT/IN2014/000318}, year = {2014}, month = {NOV}, abstract = {

The present invention discloses isohexide based compounds and their polymers which are derived from renewable resources and are potentially degradable. Also disclosed herein is the synthesis of isohexide based monomers and their polymers from renewable resources which are potentially degradable. Further, the present invention disclose a process for the synthesis of isohexide based copolymers via copolymerization of isohexide based monomers and long chain diols, which are degradable. (FR)Cette invention concerne des compos{\'e}s {\`a} base d{\textquoteright}isohexide et leurs polym{\`e}res qui sont d{\'e}riv{\'e}s de ressources renouvelables et sont potentiellement d{\'e}gradables. Cette invention concerne {\'e}galement la synth{\`e}se de monom{\`e}res {\`a} base d{\textquoteright}isohexide et leurs polym{\`e}res {\`a} partir de ressources renouvelables qui sont potentiellement d{\'e}gradables. Un proc{\'e}d{\'e} de synth{\`e}se de copolym{\`e}res {\`a} base d{\textquoteright}isohexide par copolym{\'e}risation desdits monom{\`e}res {\`a} base d{\textquoteright}isohexide et de diols {\`a} cha{\^\i}ne longue, qui sont d{\'e}gradables, est en outre d{\'e}crit.

}, author = {Chikkali, Samir H. and Rajput, Bhausaheb S.} } @article { ISI:000340826700002, title = {Isolation, characterization and antihyperlipidemic activity of secoisolariciresinol diglucoside in poloxamer-407-induced experimental hyperlipidemia}, journal = {Pharmaceutical Biology}, volume = {52}, number = {9}, year = {2014}, month = {SEP}, pages = {1094-1103}, publisher = {INFORMA HEALTHCARE}, address = {TELEPHONE HOUSE, 69-77 PAUL STREET, LONDON EC2A 4LQ, ENGLAND}, abstract = {

Context: Linum usitatissimum L. (Linaceae), commonly known as flaxseed, is a good source of dietary fiber and lignans. Earlier we reported cardioprotective, antihyperlipidemic, and in vitro antioxidant activity of flax lignan concentrate (FLC) obtained from flaxseed. Objectives: To isolate secoisolariciresinol diglucoside (SDG) from FLC and to evaluate the antihyperlipidemic activity of SDG in poloxamer-407 (P-407)-induced hyperlipidaemic mice. Material and methods: FLC was subjected to column chromatography and further subjected to preparative HPTLC to isolate SDG. The chemical structure of the isolated compound was elucidated by UV, IR, H-1 NMR, C-13 NMR, DEPT, COSY, HSQC, HMBC, ROESY, MS, and specific optical rotation was recorded. Further, we have investigated the antihyperlipidaemic effect of SDG (20 mg/kg) in P-407-induced hyperlipidaemic rats. Hyperlipidaemia was induced by intraperitoneal administration of P-407 (30\% w/v). Serum lipid parameters such as total cholesterol (TC), triglycerides (TG), and high-density lipoprotein cholesterol (HDL-C) levels were measured. Results and discussion: The structure and stereochemistry of the isolated compound were confirmed on the basis of 1D and 2D spectral data and characterized as SDG. Finally, isolated pure SDG was screened using a P-407-induced mice model for its antihyperlipidemic action using serum lipid parameters. The isolated SDG (20 mg/kg) significantly reduced serum cholesterol, triglyceride (p\<0.001), very low-density lipoprotein (p\<0.05), and non-significantly increased HDL-C. Conclusion: Finally, it was concluded unequivocally that SDG showed antihyperlipidaemic effects in P-407-induced hyperlipidaemic mice. Isolated pure SDG confirms that SDG is beneficial in the prevention of experimental hyperlipidemia in laboratory animals.

}, keywords = {column chromatography, flaxseed, Linum usitatissimum}, issn = {1388-0209}, doi = {10.3109/13880209.2013.877492}, author = {Zanwar, Anand A. and Hegde, Mahabaleshwar V. and Rojatkar, Supada R. and Sonawane, Kiran B. and Rajamohanan, P. R. and Bodhankar, Subhash L.} } @article { ISI:000341783900004, title = {Isolation of streptococcus tigurinus - a novel member of streptococcus mitis group from a case of periodontitis}, journal = {FEMS Microbiology Letters}, volume = {357}, number = {2}, year = {2014}, month = {AUG}, pages = {131-135}, publisher = {WILEY-BLACKWELL}, address = {111 RIVER ST, HOBOKEN 07030-5774, NJ USA}, abstract = {

Streptococcus tigurinus is a new member of the Streptococcus viridians group and is closely related to Streptococcus mitis, Streptococcus pneumoniae, Streptococcus pseudopneumoniae, Streptococcus oralis, and Streptococcus infantis. The type strain AZ_3a(T) of S. tigurinus was originally isolated from a patient with infective endocarditis. Accurate identification of S. tigurinus is facilitated only by newer molecular methods like 16S rRNA gene analysis. During the course of study on bacteraemia and infective endocarditis with reference to periodontitis and viridians group of streptococci, a strain of S. tigurinus isolated from subgingival plaque of a patient with periodontitis identified by 16S rRNA gene analysis, which was originally identified as Streptococcus pluranimalium by Vitek 2. Confirmation by 16S rRNA gene analysis showed 99.39\% similarity (1476/1485 bp) with S. tigurinus AZ_3a(T) (AORU01000002). To the best of our knowledge, this is the first report of isolation of S. tigurinus from the oral cavity of a periodontitis patient.

}, keywords = {periodontitis, Streptococcus tigurinus, VGS}, issn = {0378-1097}, doi = {10.1111/1574-6968.12519}, author = {Dhotre, Shree V. and Mehetre, Gajanan T. and Dharne, Mahesh S. and Suryawanshi, Namdev M. and Nagoba, Basavraj S.} } @article {43026, title = {Identification and computational analysis of gene regulatory elements}, journal = {Cold Spring Harbor Protocols}, volume = {1}, year = {2015}, month = {JAN}, abstract = {

Over the last two decades, advances in experimental and computational technologies have greatly facilitated genomic research. Next-generation sequencing technologies have made de novo sequencing of large genomes affordable, and powerful computational approaches have enabled accurate annotations of genomic DNA sequences. Charting functional regions in genomes must account for not only the coding sequences, but also noncoding RNAs, repetitive elements, chromatin states, epigenetic modifications, and gene regulatory elements. A mix of comparative genomics, high-throughput biological experiments, and machine learning approaches has played a major role in this truly global effort. Here we describe some of these approaches and provide an account of our current understanding of the complex landscape of the human genome. We also present overviews of different publicly available, large-scale experimental data sets and computational tools, which we hope will prove beneficial for researchers working with large and complex genomes. {\textcopyright} 2015 Cold Spring Harbor Laboratory Press.

}, doi = {10.1101/pdb.top083642}, author = {Taher, Leila and Narlikar, Leelavati and Ovcharenko, Ivan} } @article {43046, title = {Identification of Th1/Th2 regulatory switch to promote healing response during Leishmaniasis: a computational approach}, journal = {EURASIP Journal on Bioinformatics and Systems Biology}, volume = {1}, year = {2015}, month = {DEC}, abstract = {

Leishmania devices its survival strategy by suppressing the host{\textquoteright}s immune functions. The antigen molecules produced by Leishmania interferes with the host{\textquoteright}s cell signaling cascades and consequently changes the protein expression pattern of the antigen-presenting cell (APC). This creates an environment suitable for the switching of the T-cell responses from a healing Th1 response to a non-healing Th2 response that is favorable for the continued survival of the parasite inside the host APC. Using a reconstructed signaling network of the intracellular and intercellular reactions between a Leishmania infected APC and T-cell, we propose a computational model to predict the inhibitory effect of the Leishmania infected APC on the T-cell and to identify the regulators of this Th1-/Th2-switching behavior as observed during Leishmania infection. In this work, we hypothesize that a complete removal of the parasite could only be achieved with a simultaneous up-regulation of the healing Th1 response and stimulation of nitric oxide (NO) production from the APCs, and downregulation of the non-healing Th2 response and thereby propose several unique combinations of protein molecules that could elicit this anti-Leishmania immune response. Our results indicate that TLR3 may play a positive role in eliciting NO synthesis, while TLR2 may be responsible for inhibiting an anti-Leishmania immune response. Also, TLR3 overexpression (in the APC), when combined with SHP2 inhibition (in the T cell), produces an anti-Leishmania response that is better than the conventional IFN-gamma or IL12 treatment. A similar anti-Leishmania response is also obtained in another combination where TLR3 (in APC) is overexpressed, and SHC and MKP (of T cell) are inhibited and activated, respectively. Through our study, we also observe that Leishmania infection may induce an upregulation of IFN-beta production from the APC that may lead to an upregulation of the RAP1 and SOCS3 proteins inside the T cell, the potential inhibitors of MAPK and JAK-STAT signaling pathways, respectively, via the TYK2-mediated pathway. This study not only enhances our knowledge in understanding the Th1/Th2 regulatory switch to promote healing response during leishmaniasis but also helps to identify novel combinations of proteins as potential immunomodulators. Electronic supplementary material The online version of this article (doi:10.1186/s13637-015-0032-7) contains supplementary material, which is available to authorized users.

}, doi = {10.1186/s13637-015-0032-7}, author = {Ganguli, Piyali and Choudhury, Saikat and Choudhury, Shomeek and Sarkar, Ram Rup} } @article { ISI:000358370700007, title = {Identifying solid luminogens through gold-catalysed intramolecular hydroarylation of alkynes}, journal = {European Journal of Organic Chemistry}, number = {22}, year = {2015}, month = {AUG}, pages = {4860-4867}, publisher = {WILEY-V C H VERLAG GMBH}, address = {POSTFACH 101161, 69451 WEINHEIM, GERMANY}, abstract = {

The identification of a new class of luminogens based on pyrrolo-quinoxaline embedded coumarin (PQC) structures is reported. The reaction relies on the gold-catalyzed hydroarylation reaction of appropriately substituted aryl alkynoates that produces molecules that exhibit solvatochromism and aggregation-induced emission enhancement (AIEE) phenomena. The application of PQCs for live cell imaging has also been demonstrated.

}, keywords = {Cell imaging, Dyes/pigments, fluorescence, Gold, Luminescence, Solvatochromism}, issn = {1434-193X}, doi = {10.1002/ejoc.201500503}, author = {Shaikh, Aslam C. and Shalini, S. and Vaidhyanathan, Ramanathan and Mane, Manoj V. and Barui, Ayan Kumar and Patra, Chitta Ranjan and Venkatesh, Yeduru and Bangal, Prakriti Ranjan and Patil, Nitin T.} } @article {42930, title = {Impedimetric humidity sensor based on ?-Fe2O3 nanoparticles}, journal = {Advanced Device Materials}, volume = {1}, year = {2015}, month = {JAN}, pages = {88-92}, abstract = {

Humidity sensing characteristics of thick-film sensors based on α-Fe2O3 nanoparticles synthesized by hydrothermal method have been reported. The as-synthesized α-Fe2O3 nanoparticles were characterized by using XRD, Raman spectroscopy, TEM and HRTEM. Our TEM result depicts that the size of α-Fe2O3 nanoparticles were in the range of 20{\textendash}30 nm with highly crystalline nature. For humidity sensing experiment, the sensitivity of our α-Fe2O3 nanoparticles-based sensor device was found to be \~{}99\% and the fastest response times were noted, which indicate that the α-Fe2O3 nanoparticle-based humidity sensor device has more future prospects and demand. The humidity sensing properties of α-Fe2O3 nanoparticles seem to be associated to the sorption sites for the water molecules at the nanoparticles interfaces.

}, author = {Patil, U. V. and Rout, C. S. and Late, Dattatray J.} } @article { ISI:000352195500001, title = {Implementation of the Z-vector method in the relativistic-coupled-cluster framework to calculate first-order energy derivatives: Application to the SrF molecule}, journal = {Physical Review A}, volume = {91}, number = {3}, year = {2015}, month = {MAR}, pages = {030503}, publisher = {AMER PHYSICAL SOC}, address = {ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA}, abstract = {

The molecular dipole moment and magnetic hyperfine-structure constant demand an accurate wave function far from the nucleus and in the near nuclear region, respectively. We, therefore, employ the so-called Z-vector method in the domain of relativistic-coupled-cluster theory to calculate the first-order property of molecular systems in their open-shell ground-state configuration. The implemented method is applied to calculate the molecular dipole moment and parallel component of the magnetic hyperfine-structure constant of the SrF molecule. The results of our calculation are compared with the experimental and other available theoretically calculated values. We are successful in achieving good accordance with the experimental results. The result of our calculation of the molecular dipole moment is in the accuracy of similar to 0.5\%, which is clearly an improvement over the previous calculation based on the expectation value method in the four-component coupled-cluster framework [V. S. Prasannaa et al., Phys. Rev. A 90, 052507 (2014)]. Thus, it can be inferred that the Z-vector method can provide an accurate wave function in both the near and far nuclear region, which is evident from our calculated results.

}, issn = {2469-9926}, doi = {10.1103/PhysRevA.91.030503}, author = {Sasmal, Sudip and Pathak, Himadri and Nayak, Malaya K. and Vaval, Nayana and Pal, Sourav} } @article { ISI:000357458400018, title = {In silico ligand binding studies of cyanogenic beta-glucosidase, dhurrinase-2 from Sorghum bicolor}, journal = {Journal of Molecular Modeling}, volume = {21}, number = {7}, year = {2015}, month = {JUL}, pages = {184}, publisher = {SPRINGER}, address = {233 SPRING ST, NEW YORK, NY 10013 USA}, abstract = {

Dhurrinase, a cyanogenic beta-glucosidase from Sorghum bicolor is the key enzyme responsible for the hydrolysis of dhurrin to produce toxic hydrogen cyanide, as a part of plant defence mechanism. Dhurrinase 1 (SbDhr1) and dhurrinase 2 (SbDhr2), two isozymes have been isolated and characterized from S. bicolor. However, there is no information in the literature about the three dimensional (3D) structure of SbDhr2 and molecular interactions involved between the protein and ligand. In this study, the three dimensional structure of SbDhr2 was built based on homology modeling by using the X-ray crystallographic structure of its close homologue SbDhr1 as the template. The generated 3D model was energy minimized and the quality was validated by Ramachndran plot, various bioinformatic tools and their relevant parameters. Stability, folding-unfolding and flexibility of the modeled SbDhr2 was evaluated on the basis of RMSD, radius of gyration (R-g) and RMSF values respectively, obtained through molecular dynamic (MD) simulation. Further, molecular docking was performed with its natural substrate dhurrin, one substrate analogue, three un-natural substrates, and one inhibitor. Analysis of molecular interactions in the SbDhr2-ligand complexes revealed the key amino acid residues responsible to stabilize the ligands within the binding pocket through non-bonded interactions and some of them were found to be conserved (Glu239, Tyr381, Trp426, Glu454, Trp511). Reasonably broader substrate specificity of SbDhr2 was explained through the wider entrance passage observed in comparison to SbDhr1.

}, keywords = {beta-Glucosidase, Dhurrinase, Molecular docking, Molecular dynamic simulation, Sorghum bicolor}, issn = {1610-2940}, doi = {10.1007/s00894-015-2730-1}, author = {Mahajan, Chavi and Patel, Krunal and Khan, Bashir Mohammad and Rawal, Shuban S.} } @article {45943, title = {Indovation{\textquoteright} for affordable excellence}, journal = {Current Science}, volume = {108}, year = {2015}, month = {JAN}, pages = {7-8}, type = {Article}, issn = {0011-3891}, author = {Mashelkar, R. A.} } @article {43025, title = {Influence of carbon and nitrogen source on growth, DON and NIV production by two species of fusarium isolated from finger millets}, journal = {International Journal of Pharmacy and Pharmaceutical Sciences}, volume = {7}, year = {2015}, month = {MAR}, pages = {136-139}, abstract = {

Objective: Influence of different carbon [C] and nitrogen [N] source on the growth and Deoxynivalenol [DON] and Nivalenol [NIV] production by Fusarium aethiopicum and Fusarium culmorum was investigated. Methods: Seven days old monosporic cultures of F. aethiopicum strain GSKUMB [KJ21085] and F. culmorum strain GSKUMB [KJ190159] were grown in CYA broth and incubated at 27{\textpm}2{\textdegree}C on the rotary shaker at 120 rpm for 21 days. At the end of incubation period, cultures were harvested for determination of fungal growth (biomass). The resultant culture filtrates were extracted twice with ethyl acetate and concentrated. One ml of final concentrate in methanol was employed for detection of DON and NIV with the help of RP-HPLC. Results: The highest amount of DON and NIV were produced by F. aethiopicum in the presence of D-mannose and D-galactose as C source, while the highest amount of biomass was recorded on maltose and succinic acid. F. culmorum produced maximum amount of toxins in the presence of D-glucose, D-mannitol and D-fructose. Sodium nitrate was most favorable nitrogen source as it induced maximum amount of toxins by F. aethiopicum, while L-methionine, L-asparatic acid and L-tryptophan were next preferred N source. In contrast, highest biomass of fungus was obtained with L-lysine, L-glutamine and L-tyrosine. F. culmorum produced maximum amount of toxin and biomass with potassium nitrate and L-tyrosine respectively. Conclusion: Present species of Fusarium differed varied both in toxins (DON, and NIV) and biomass production. Their response of fungi under investigation towards C and N sources is also varied.

}, author = {Penugonda, Shilpa and Rao, Vankudoth Koteswara and Rao, K. Narasimha and Sivadevuni, Girisham and Reddy, Solipuram Madhusudhan} } @article { ISI:000354472900015, title = {Influence of cultivar, ripeness, blanching, drying, irradiation, and pectin recovery on alk(en)ylresorcinols in mango peels}, journal = {European Food Research and Technology}, volume = {240}, number = {6}, year = {2015}, month = {JUN}, pages = {1235-1245}, publisher = {SPRINGER}, address = {233 SPRING ST, NEW YORK, NY 10013 USA}, abstract = {

The influence of different technological treatments on alk(en)ylresorcinol (AR) contents and pattern in mango peels was evaluated using peels from six different mango cultivars. AR concentrations were shown to highly depend on the cultivar. While high AR concentrations were observed in the analyzed monoembryonic cultivars, AR contents in the polyembryonic cultivar Nam Dokmai were significantly lower. Furthermore, for monoembryonic cultivars, AR levels in the peels of ripe fruits were found to be higher than in unripe ones, while AR levels in cv. Nam Dokmai were independent of the ripeness degree. Convective oven drying resulted in a significant reduction in AR contents when compared to lyophilization. Blanching prior to drying diminished AR yields, thus being unsuitable for satisfactory AR recovery. Gamma irradiation did not significantly affect the AR contents. Since depectinization of mango peels significantly concentrated AR amounts in the depectinized pomace, the consecutive extraction of pectin and ARs allows the dual valorization of mango peels. Considering the treatments investigated, the retention of ARs carrying saturated and unsaturated side chains did not differ under acidic conditions, heating, and irradiation, respectively. Consequently, the 1,3-dihydroxybenzene structure was concluded to be the most labile moiety of the AR molecule.

}, keywords = {Alkylresorcinol, By-products, Monoembryonic, Polyembryonic, Pomace, Ultrasound}, issn = {1438-2377}, doi = {10.1007/s00217-015-2426-x}, author = {Geerkens, Christian Hubert and Miller-Rostek, Petra and Matejka, Anna Elisabeth and Nene, Sanjay and Kammerer, Dietmar Rolf and Carle, Reinhold and Schweiggert, Ralf Martin} } @article {43023, title = {Influence of different fusarium species on seed germination and seedlings growth of finger millet (Eleusine coracana L.)}, journal = {Indian Journal of Biotechnology}, volume = {11}, year = {2015}, month = {MAR}, pages = {81-89}, abstract = {

Effect of agriculturally important Fusariumspecies on the seed germination and seedling growth of finger millet (Eleusine coracana L.) was investigated. Species of Fusarium caused significant seed germination inhibition and seedling growth which varied with the species and age of the culture. Culture filtrates of F. moniliforme, F. proliferatum, F. chlamydosporum, F. aethiopicum, F. heterosporum and F. sporotrichoides were comparatively more toxic. The correlation coefficients between polished and unpolished variety of fingermillet seed germination inhibition (0.574, P=0.005), shoot elongation inhibition (0.893, P=0.0000) and root elongation inhibition (0.175, P=0.1770) with culture filtrates of different species of Fusarium was recorded. Pathogenicity studies revealed that F. roseum, F.sporotrichoides, F. proliferatum and F.oxysporum caused seedrot and seedling death. The maximumroot elongation inhibition (52.20\%), mean (36.39\%) andminimum(14.73\%)were recorded toward the toxicity of different species of Fusarium. Significant and positive correlation (0.802, P=0.0026) between the root and shoot, (0.393, P=0.130) between shoot and leaf, (0.121, P=0.369) between root and leaf elongation inhibition of finger millet could be observed. The culture filtrates ofmajormycotoxigenic strains of Fusariumrevealed production of Zearalenone (ZEA), T2 toxin, nivalenol (NIV), Deoxynivalenol (DON) and Deoxyscripenol (DAS). Toxicity of Fusarium species to its seed germination and seedling growth may be attributed to their secondary metabolites including mycotoxins.

}, author = {Penugonda, Shilpa and Rao, Vankudoth Koteswara and Sivadevuni, Girisham and Reddy, Solipuram Madhusudhan} } @article { ISI:000357869100005, title = {Influence of low-dosage hydrate inhibitors on methane clathrate hydrate formation and dissociation kinetics}, journal = {Energy Technology}, volume = {3}, number = {7, SI}, year = {2015}, month = {JUL}, pages = {717-725}, publisher = {WILEY-V C H VERLAG GMBH}, address = {BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY}, abstract = {

This work investigates the effect of low-dosage hydrate inhibitors (LDHIs) on methane hydrate formation and dissociation. The hydrate inhibitors used in this study were the sodium salt of polyacrylic acid, a polysaccharide chitosan, and the linear sulfated polysaccharide i-carrageenan; the inhibiting behavior of these additives were compared with that of the commonly used hydrate inhibitor polyvinylpyrrolidone for methane hydrate formation. A LDHI concentration of 1wt\% was found to increase the induction time relative to that at a LDHI concentration of 0.1wt\%. Chitosan was found to be better than the others in reducing nucleation and the growth rate of the hydrate at a concentration of 1wt\%. At a lower concentration of 0.1wt\%, nucleation inhibition was minimal, however, growth inhibition was significant. The effect of these inhibitors on the decomposition rate of the hydrate was also studied, and the decomposition kinetics at a constant driving force in excess of three-phase equilibrium is reported.

}, keywords = {gas uptake, hydrates, inhibitors, kinetics, thermal stimulation}, issn = {2194-4288}, doi = {10.1002/ente.201500004}, author = {Kumar, Asheesh and Sakpal, Tushar and Kumar, Rajnish} } @proceedings {43399, title = {Influence of macromolecular architecture on necking in polymer extrusion film casting process}, volume = {1664}, year = {2015}, month = {JUN}, pages = {Article Number: 080006}, publisher = {American Institute of Physics, 2 Huntington Quadrangle, STE 1No1, Melville, NY 11747-4501 USA}, address = {Cleveland, OH}, abstract = {

Extrusion film casting (EFC) is an important polymer processing technique that is used to produce several thousand tons of polymer films/coatings on an industrial scale. In this research, we are interested in understanding quantitatively how macromolecular chain architecture (for example long chain branching (LCB) or molecular weight distribution (MWD or PDI)) influences the necking and thickness distribution of extrusion cast films. We have used different polymer resins of linear and branched molecular architecture to produce extrusion cast films under controlled experimental conditions. The necking profiles of the films were imaged and the velocity profiles during EFC were monitored using particle tracking velocimetry (PTV) technique. Additionally, the temperature profiles were captured using an IR thermography and thickness profiles were calculated. The experimental results are compared with predictions of one-dimensional flow model of Silagy et al(1) wherein the polymer resin rheology is modeled using molecular constitutive equations such as the Rolie-Poly (RP) and extended Pom Pom (XPP). We demonstrate that the 1-D flow model containing the molecular constitutive equations provides new insights into the role of macromolecular chain architecture on film necking. D-1. Silagy, Y. Demay, and J-F. Agassant, Polym. Eng. Sci., 36, 2614 (1996).

}, doi = {10.1063/1.4918462}, author = {Pol, Harshawardhan V. and Banik, Sourya and Azad, Lal Busher and Thete, Sumeet and Doshi, Pankaj and Lele, Ashish} } @article { ISI:000353000600003, title = {Inhibition effect of N,N-diglycidyl-4-glycidyloxy aniline on photosensitized cationic polymerization of formulations involving resorcinol diglycidyl ether and poly(propylene glycol)diglycidyl ether}, journal = {Journal of Photochemistry and Photobiology A-Chemistry}, volume = {303}, year = {2015}, month = {APR}, pages = {17-27}, publisher = {ELSEVIER SCIENCE SA}, address = {PO BOX 564, 1001 LAUSANNE, SWITZERLAND}, abstract = {

Cationic photopolymerization studies of poly(propylene glycol)diglycidyl ether with and without 25 wt\% of resorcinol diglycidyl ether were carried out in presence of bis(4-methylphenyl)iodonium hexafluorophosphate as photoinitiator. Analyses were carried out using polychromatic radiation at different temperatures in a photo differential scanning calorimeter. The formulations showed an enhancement in the rate of polymerization on addition of resorcinol diglycidyl ether. The same formulations when subjected to photosensitized polymerization in presence of 1-chloro-4-propoxy-9H-thioxanthen-9-one, showed a reverse behavior in rate due to partial absorption of radiation by resorcinol diglycidyl ether. Studies carried out on by the addition of N,N-diglycidy1-4-glycidyloxy aniline as inhibitor on the photosensitized formulations showed higher scavenging activity by inhibitor. The addition of nitrogen containing epoxy monomer as inhibitor can lead to its possible crosslinking within the matrix on polymerization along with a decrease in rate of polymerization without compromising on the final observed conversion. This effect can occur readily for non vitrifying systems. Thus, this observation provides an insight into its possible usage in a rate controlled photopolymerizable epoxy formulations. The photopolymerization kinetics were found to depend on the nature of generation, propagation and scavenging of active centers which are heavily dependent on diffusional restrictions imparted by in situ viscosity of the system. The kinetic estimations as well as evaluation of autocatalytic kinetic model are investigated. (C) 2015 Elsevier B.V. All rights reserved.

}, keywords = {Glycidyl ether, Inhibition, kinetic model, kinetics, Photopolymerization, Photosensitization}, issn = {1010-6030}, doi = {10.1016/j.jphohtochem.2015.02.001}, author = {Harikrishna, Reghunathan} } @article {43024, title = {Inhibitory effect of essential oils on growth and ochratoxin a production by penicillium species}, journal = {Research Journal of Microbiology}, volume = {10}, year = {2015}, month = {JUN}, pages = {1-8}, abstract = {

The screening of essential oil of brassica (Brassica oleracea), castor (Ricinus communis), coconut (Cocos nucifera), eucalyptus (Eucalyptus globulus), groundnut (Arachis hypogaea), neem (Azadirachta indica), palmolive (Elaeis guineensis) and sunflower (Helianthus annuus) for their efficacy against growth and OTA production by P. verrucosum and P. nordicum was performed. Neem and eucalyptus oil were most effective inhibitors of biomass and OTA production by both the species of Penicillium under investigation. P. nordicum was totally inhibited at 15 {\textmu}L mLG1 concentration of neem and eucalyptus oil, while P. verrucosum was inhibited only to the extent of 77.52-92.49\%. Sunflower and palmolive oils were next in their toxicity against the growth and OTA production by both the species of Penicillium under investigation. Essential oil of brassica, castor, coconut and groundnut varied in their degree of inhibition against P. verrucosum and P. nordicum. A positive correlation coefficient (R) was observed between the inhibitory effect of essential oils on growth (0.8933) and OTA production (0.9242). In conclusion, neem and eucalyptus oils proved to be potential bio-control agents and help to prevent the infestation of stored foods and feeds by 2 species of Penicillium and elaboration of OTA

}, doi = {10.3923/jm.2015.222.229}, author = {Rao, Vankudoth Koteswara and Sivadevuni, Girisham and Reddy, Solipuram Madhusudhan} } @article { ISI:000353901700002, title = {Insect trehalase: physiological significance and potential applications}, journal = {Glycobiology}, volume = {25}, number = {4}, year = {2015}, month = {APR}, pages = {357-367}, publisher = {OXFORD UNIV PRESS INC}, address = {JOURNALS DEPT, 2001 EVANS RD, CARY, NC 27513 USA}, abstract = {

Trehalose, a non-reducing disaccharide, is widespread throughout the biological world. It is the major blood sugar in insects playing a crucial role as an instant source of energy and in dealing with abiotic stresses. The hydrolysis of trehalose is under the enzymatic control of trehalase. The enzyme trehalase is gaining interest in insect physiology as it regulates energy metabolism and glucose generation via trehalose catabolism. The two forms of insect trehalase namely, Tre-1 and Tre-2, are important in energy supply, growth, metamorphosis, stress recovery, chitin synthesis and insect flight. Insect trehalase has not been reviewed in depth and the information available is quite scattered. The present mini review discusses our recent understanding of the regulation, mechanism and biochemical characterization of insect trehalase with respect to its physiological role in vital life functions. We also highlight the molecular and biochemical properties of insect trehalase that makes it amenable to competitive inhibition by most glycosidase inhibitors. Due to its crucial role in carbon metabolism in insects, application of inhibitors against trehalose can form a promising area towards formulating strategies for insect pest control.

}, keywords = {carbohydrate metabolism, glycosidase inhibitor, glycoside hydrolase, trehalase, trehalose}, issn = {0959-6658}, doi = {10.1093/glycob/cwu125}, author = {Shukla, Ekta and Thorat, Leena J. and Nath, Bimalendu B. and Gaikwad, Sushama M.} } @article { ISI:000361424000014, title = {Insertion copolymerization of difunctional polar vinyl monomers with ethylene}, journal = {ACS Macro Letters}, volume = {4}, number = {9}, year = {2015}, month = {SEP}, pages = {933-937}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

A single-step synthesis, structural characterization and application of a neutral, acetonitrile ligated, palladium-phosphinesulfonate complex [{P\<\^\>O}PdMe(L)] (P\<\^\>O = K-2-P,O Ar2PC6H4SO2O with Ar = 2-MeOC6H4; L = CH3CN) (3) in coordination/insertion copolymerization of ethylene with difunctional olefin is investigated. In a significant development, complex 3 was found to catalyze insertion copolymerization of industrially relevant 1,1-disubstituted difunctional vinyl monomers for the first time. Thus, insertion copolymerization of ethyl-2-cyanoacrylate (ECA or super glue) and trifluoromethyl acrylic acid (TFMAA) with ethylene produced the corresponding copolymers with 6.5\% ECA and 3\% TFMAA incorporation. Increasing the concentration of difunctional olefins led to higher incorporation but at the expense of lower activities. These observations indicate that complex 3 tolerates difunctional vinyl monomers and provides direct access to difunctional polyolefins that have not been attempted before.

}, issn = {2161-1653}, doi = {10.1021/acsmacrolett.5b00562}, author = {Gaikwad, Shahaji R. and Deshmukh, Satej S. and Gonnade, Rajesh G. and Rajamohanan, P. R. and Chikkali, Samir H.} } @article { ISI:000360415500044, title = {Insights into the molecular dynamics in polysulfone polymers from C-13 solid-state NMR experiments}, journal = {Journal of Physical Chemistry B}, volume = {119}, number = {34}, year = {2015}, month = {AUG}, pages = {11287-11294}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

The molecular and segmental motions in three different grades of ductile polysulfone polymers; poly(ether sulfone) (PESU), polysulfone (PSU), and poly(phenyl sulfone) (PPSU) are probed using C-13 solid-state NMR experiments. Polarization inversion spin exchange at magic angle (PISEMA) experiments indicates that the phenyl rings in the polymers are undergoing pi-flip motions on the order of 100 kHz. The temperature dependent PISEMA experiments show that the fraction of mobile regions that undergoes aromatic pi-flips is higher in PPSU than in the other two polymers. The center band only detection of exchange (CODEX) experiments was carried out and was unable to detect any slow segmental motions in the chains. A combination of C-13 spin-lattice relaxation time (T-1) and T-1-filtered PISEMA experiments show that the mobile regions in all the polymers are dynamically heterogeneous.

}, issn = {1520-6106}, doi = {10.1021/acs.jpcb.5b03103}, author = {Eldho, Kavalakal Mathai and Rajamohanan, P. R. and Anto, Ralf and Bulakh, Neelima N. and Lele, Ashish K. and Ajithkumar, Thalasseril G.} } @article { ISI:000355953200012, title = {Insights into the unfolding pathway and identification of thermally sensitive regions of phytase from aspergillus niger by molecular dynamics simulations}, journal = {Journal of Molecular Modeling}, volume = {21}, number = {6}, year = {2015}, month = {JUN}, pages = {UNSP 163}, publisher = {SPRINGER}, address = {233 SPRING ST, NEW YORK, NY 10013 USA}, abstract = {

Thermal stability is of great importance in the application of commercial phytases. Phytase A (PhyA) is a monomeric protein comprising twelve alpha-helices and ten beta-sheets. Comparative molecular dynamics (MD) simulations (at 310, 350, 400, and 500 K) revealed that the thermal stability of PhyA from Aspergillus niger (A. niger) is associated with its conformational rigidity. The most thermally sensitive regions were identified as loops 8 (residues 83-106), 10 (161174), 14 (224-230), 17 (306-331), and 24 (442-444), which are present on the surface of the protein. It was observed that solvent-exposed loops denature before or show higher flexibility than buried residues. We observed that PhyA begins to unfold at loops 8 and 14, which further extends to loop 24 at the C-terminus. The intense movement of loop 8 causes the helix H2 and beta-sheet B3 to fluctuate at high temperature. The high flexibility of the H2, H10, and H12 helices at high temperature resulted in complete denaturation. The high mobility of loop 14 easily transfers to the adjacent helices H7, H8, and H9, which fluctuate and partially unfold at high temperature (500 K). It was also observed that the salt bridges Asp110-Lys149, Asp205-Lys277, Asp335-Arg136, Asp416-Arg420, and Glu387-Arg400 are important influences on the structural stability but not the thermostability, as the lengths of these salt bridges did not increase with rising temperature. The salt bridges Glu125-Arg163, Asp299-Arg136, Asp266-Arg219, Asp339-Lys278, Asp335-Arg136, and Asp424-Arg428 are all important for thermostability, as the lengths of these bridges increased dramatically with increasing temperature. Here, for the first time, we have computationally identified the thermolabile regions of PhyA, and this information could be used to engineer novel thermostable phytases. Numerous homologous phytases of fungal as well as bacterial origin are known, and these homologs show high sequence similarity. Our findings could prove useful in attempts to increase the thermostability of homologous phytases via protein engineering.

}, keywords = {Conformational dynamics, Molecular dynamics simulations, PhytaseA, Structurally weak regions, Thermostability}, issn = {1610-2940}, doi = {10.1007/s00894-015-2696-z}, author = {Kumar, Kapil and Patel, Krunal and Agrawal, Dinesh C. and Khire, Jayant Malhar} } @article { ISI:000353289100023, title = {Interesting viscosity changes in the aqueous urea-ionic liquid system: effect of alkyl chain length attached to the cationic ring of an ionic liquid}, journal = {Journal of Solution Chemistry}, volume = {44}, number = {3-4, SI}, year = {2015}, month = {APR}, pages = {742-753}, publisher = {SPRINGER/PLENUM PUBLISHERS}, address = {233 SPRING ST, NEW YORK, NY 10013 USA}, abstract = {

In the present article, we demonstrate the effect of urea on the structure of the ionic liquids in their aqueous solutions through viscometric methods. We unravel the structure altering effect of urea in its aqueous solutions of ionic liquids possessing higher alkyl chains. The finding is an attempt to discern the anomalous behavior of urea as shown in the past with the help of many techniques. Interestingly, in the aqueous solutions of the imidazolium based ionic liquids having substitution of -C4H9 and -C6H13 groups on the imidazolium ring, urea exhibits kosmotropic behavior. Further increase in the substituted alkyl group such as -C8H17 alters the urea behavior to be chaotropic.

}, keywords = {Alkyl chain length, ionic liquids, Structure-breaker, Structure-maker, Urea, viscosity}, issn = {0095-9782}, doi = {10.1007/s10953-015-0320-6}, author = {Nanda, Raju and Rai, Gitanjali and Kumar, Anil} } @article { ISI:000360313500013, title = {Interlinked population balance and cybernetic models for the simultaneous saccharification and fermentation of natural polymers}, journal = {Biotechnology and Bioengineering}, volume = {112}, number = {10}, year = {2015}, month = {OCT}, pages = {2084-2105}, publisher = {WILEY-BLACKWELL}, address = {111 RIVER ST, HOBOKEN 07030-5774, NJ USA}, abstract = {

Simultaneous Saccharification and Fermentation (SSF) is a process where microbes have to first excrete extracellular enzymes to break polymeric substrates such as starch or cellulose into edible nutrients, followed by in situ conversion of those nutrients into more valuable metabolites via fermentation. As such, SSF is very attractive as a one-pot synthesis method of biological products. However, due to the co-existence of multiple biochemical steps, modeling SSF faces two major challenges. The first is to capture the successive chain-end and/or random scission of the polymeric substrates over time, which determines the rate of generation of various fermentable substrates. The second is to incorporate the response of microbes, including their preferential substrate utilization, to such a complex broth. Each of the above-mentioned challenges has manifested itself in many related areas, and has been competently but separately attacked with two diametrically different tools, i.e., the Population Balance Modeling (PBM) and the Cybernetic Modeling (CM), respectively. To date, they have yet to be applied in unison on SSF resulting in a general inadequacy or haphazard approaches to examine the dynamics and interactions of depolymerization and fermentation. To overcome this unsatisfactory state of affairs, here, the general linkage between PBM and CM is established to model SSF. A notable feature is the flexible linkage, which allows the individual PBM and CM models to be independently modified to the desired levels of detail. A more general treatment of the secretion of extracellular enzyme is also proposed in the CM model. Through a case study on the growth of a recombinant Saccharomyces cerevisiae capable of excreting a chain-end scission enzyme (glucoamylase) on starch, the interlinked model calibrated using data from the literature (Nakamura et al., Biotechnol. Bioeng. 53:21-25, 1997), captured features not attainable by existing approaches. In particular, the effect of various enzymatic actions on the temporal evolution of the polymer distribution and how the microbes respond to the diverse polymeric environment can be studied through this framework. Biotechnol. Bioeng. 2015;112: 2084-2105. (c) 2015 Wiley Periodicals, Inc.

}, keywords = {cybernetic modeling, population balance modeling, simultaneous saccharification and fermentation}, issn = {0006-3592}, doi = {10.1002/bit.25616}, author = {Ho, Yong Kuen and Doshi, Pankaj and Yeoh, Hak Koon and Ngoh, Gek Cheng} } @article { ISI:000361190200026, title = {Intramolecular cyclization of carbonate and thiocarbonate derivatives of myo-inositol in the solid state: implications for acyl group transfer reactions in molecular crystals}, journal = {Chemistry-A European Journal}, volume = {21}, number = {39}, year = {2015}, month = {SEP}, pages = {13676-13682}, publisher = {WILEY-V C H VERLAG GMBH}, address = {POSTFACH 101161, 69451 WEINHEIM, GERMANY}, abstract = {

Racemic 4-O-phenoxycarbonyl and 4-O-phenoxythiocarbonyl derivatives of myo-inositol orthoformate undergo thermal intramolecular cyclization in the solid state to yield the corresponding 4,6-bridged carbonates and thiocarbonates, respectively. The thermal cyclization also occurs in the solution and molten states, but less efficiently, suggesting that these cyclization reactions are aided by molecular pre-organization, although not strictly topochemically controlled. Crystal structures of two carbonates and a thiocarbonate clearly revealed that the relative orientation of the electrophile and the nucleophile in the crystal lattice facilitates the intramolecular cyclization reaction and forbids the intermolecular reaction. The correlation observed between the chemical reactivity and the non-covalent interactions in the crystal of the reactants provides a way to estimate the chemical stability of analogous molecules in the solid state.

}, keywords = {crystal engineering, cyclitols, inositols, nucleophilic substitution, solid-phase synthesis}, issn = {0947-6539}, doi = {10.1002/chem.201501480}, author = {Tamboli, Majid I. and Shashidhar, Mysore S. and Gonnade, Rajesh G. and Krishnaswamy, Shobhana} } @article { ISI:000358620100066, title = {Intrinsic therapeutic and biocatalytic roles of ionic liquid mediated self-assembled platinum-phytase nanospheres}, journal = {RSC Advances}, volume = {5}, number = {77}, year = {2015}, month = {JUL}, pages = {62871-62881}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

We herein report the inherent antitumor efficiency of self-assembled phytase enzyme nanospheres and enhance their efficiency by decorating with platinum nanoparticles and with the anticancer drug curcumin. Firstly, controlled self-assembly of phytase enzyme in an Ionic Liquid 1-butyl-3-methylimidazolium tetrafluoroborate [Bmim][BF4], led to the formation of therapeutically active phytase nanospheres. These nanospheres were further decorated with platinum nanoparticles by adding the platinum ions to these spheres and the nanoparticles formation was mediated by the specific interaction between the histidine residue (in active site of phytase enzymes) and the platinum ions and subsequent reduction of the ions into nanoparticles. The enzyme spheres act as a functional soft template for the as-formed platinum nanoparticles. These Platinum decorated hybrid biomacromolecular phytase nanospheres were loaded with the anticancer drug curcumin and all the different kinds of nanospheres were subjected to in vitro cytotoxicity for their anticancer effect on three different kinds of cancer cell lines i.e. MCF-7, Hep-G2 and THP-1 derived human macrophages. We observed a gradual increase in the anticancer effect caused by only phytase nanospheres (25\%), platinum-phytase nanospheres (37\%), phytase-curcumin (78\%) and platinum-phytase-curcumin nanospheres (90\%) that establishes this protein based system as a robust combinatorial drug delivery vehicle. The platinum-phytase spheres also proved their usability as a highly efficient green and reusable biocatalytic system for phytate degradation. The present work facilitates our understanding of ionic liquid based synthesis for multifunctional protein based drug delivery vehicles incorporating combinatorial chemotherapy for potential application as biopharmaceutical agents for tumor treatment and bio-catalysis.

}, issn = {2046-2069}, doi = {10.1039/c5ra11273g}, author = {Soni, Sarvesh K. and Sarkar, Sampa and Selvakannan, P. R. and Sarkar, Dhiman and Bhargava, Suresh Kumar} } @article { ISI:000351354000028, title = {Investigation of antiglycation activity of isoprenaline}, journal = {RSC Advances}, volume = {5}, number = {32}, year = {2015}, month = {MAR}, pages = {25051-25058}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Advanced glycation end products (AGEs) are implicated in pathogenesis of diabetes and its complications. In this study, we report the ability of isoprenaline to inhibit the AGE modification of protein by fluorescence spectroscopy and western blotting. Isoprenaline was more effective in inhibiting AGE modification than aminoguanidine, a well known glycation inhibitor. Further, we show that isoprenaline inhibits at Amadori product formation during glycation reaction by various techniques such as MALDI-TOF-MS, LC-MS/MS, and fructosamine assay. Mass spectrometric analysis of the glycation reaction mixture incubated with isoprenaline suggested that it forms adducts with glucose and thus inhibits glycation. The finding of the additional property of isoprenaline of inhibiting glycation suggests that it is a potential candidate for drug repositioning for the treatment of diabetes and its complications, as it is an FDA approved drug.

}, issn = {2046-2069}, doi = {10.1039/c5ra01723h}, author = {Kolekar, Yogesh M. and Vannuruswamy, Garikapati and Bansode, Sneha B. and Santhakumari, B. and Thulasiram, Hirekodathakallu V. and Kulkarni, Mahesh J.} } @article { ISI:000347895500008, title = {Investigation of phosphoproteome in RAGE signaling}, journal = {Proteomics}, volume = {15}, number = {2-3, SI}, year = {2015}, month = {JAN}, pages = {245-259}, publisher = {WILEY-BLACKWELL}, address = {111 RIVER ST, HOBOKEN 07030-5774, NJ USA}, abstract = {

The receptor for advanced glycation end products (RAGE) is one of the most important proteins implicated in diabetes, cardiovascular diseases, neurodegenerative diseases, and cancer. It is a pattern recognition receptor by virtue of its ability to interact with multiple ligands, RAGE activates several signal transduction pathways through involvement of various kinases that phosphorylate their respective substrates. Only few substrates have been known to be phosphorylated in response to activation by RAGE (e.g., nuclear factor kappa B); however, it is possible that these kinases can phosphorylate multiple substrates depending upon their expression and localization, leading to altered cellular responses in different cell types and conditions. One such example is, glycogen synthase kinase 3 beta which is known to phosphorylate glycogen synthase, acts downstream to RAGE, and hyperphosphorylates microtubule-associated protein tau causing neuronal damage. Thus, it is important to understand the role of various RAGE-activated kinases and their substrates. Therefore, we have reviewed here the details of RAGE-activated kinases in response to different ligands and their respective phosphoproteome. Furthermore, we discuss the analysis of the data mined for known substrates of these kinases from the PhosphoSitePlus (http://www.phosphosite.org) database, and the role of some of the important substrates involved in cancer, diabetes, cardiovascular diseases, and neurodegenerative diseases. In summary, this review provides information on RAGE-activated kinases and their phosphoproteome, which will be helpful in understanding the possible role of RAGE and its ligands in progression of diseases.

}, keywords = {Cell biology, Disease, Glycation, Kinase, Phosphoproteome, RAGE}, issn = {1615-9853}, doi = {10.1002/pmic.201400169}, author = {Batkulwar, Kedar B. and Bansode, Sneha B. and Patil, Gouri V. and Godbole, Rashmi K. and Kazi, Rubina S. and Chinnathambi, Subashchandrabose and Shanmugam, Dhanasekaran and Kulkarni, Mahesh J.} } @article { ISI:000352668900015, title = {Investigation of the effect of amino acid chirality in the internucleoside linker on DNA:DNA and DNA : RNA duplex stability}, journal = {Tetrahedron}, volume = {71}, number = {16}, year = {2015}, month = {APR}, pages = {2442-2449}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, type = {Article}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

Enzymatically and chemically stable amide-linked di/oligonucleosides are highly desired synthetic targets in which the phosphodiester linkages in native DNA are replaced by amide linkers of appropriate length and stereochemistry. The five-atom amide-linked dimers, synthesized from 3{\textquoteright}-amino-3{\textquoteright}-deoxy thymidine, (alpha-(L/D) proline/prochiral glycine and thymidine/uridine-4{\textquoteright}carboxylic acid derivatives, were incorporated into the DNA backbone to achieve partial replacement of selected phosphodiester linkages. The results stressed the importance of the chirality of linker amino acid. D-Proline was found to be the most compatible as an internucleoside linker in the DNA backbone to stabilize the complexes with DNA or RNA as compared to L-proline and glycine. (C) 2015 Elsevier Ltd. All rights reserved.

}, keywords = {alpha-Amino acid, Chiral amide linkage, DNA, Five-atom amide linkage, L/D-Proline}, issn = {0040-4020}, doi = {10.1016/j.tet.2015.02.042}, author = {Seema Bagmare and Gunjal, Anita D. and Kumar, Vaijayanti A.} } @article { ISI:000349069300003, title = {Ionic conductivity probed in main chain liquid crystalline azobenzene polyesters}, journal = {Journal of Polymer Science Part A-Polymer Chemistry}, volume = {53}, number = {5}, year = {2015}, month = {MAR}, pages = {629-641}, publisher = {WILEY-BLACKWELL}, address = {111 RIVER ST, HOBOKEN 07030-5774, NJ USA}, abstract = {

Three main chain thermotropic liquid crystalline (LC) azobenzene polymers were synthesized using the azobenzene twin molecule (P4P) having the structure Phenylazobenzene-tetraethyleneglycol-Phenylazobenzene as the AA monomer and diols like diethylene glycol, tetraethylene glycol (TEG), and hexaethylene glycol as the BB comonomer. Terminal C(O)OMe units on P4P facilitated transesterification with diols to form polyesters. All polymers exhibited stable smectic mesophases. One of the polymers, Poly(P4PTEG) was chosen to prepare composite polymer electrolytes with LiCF3SO3 and ionic conductivity was measured by ac impedance spectroscopy. The polymer/0.3 Li salt complex exhibited a maximum ionic conductivity in the range of 10(-5) S cm(-1) at room temperature (25 degrees C), which increased to 10(-4) S cm(-1) above 65 degrees C. The temperature dependence of ionic conductivity was compared with the phase transitions occurring in the sample and it was observed that the glass transition had a higher influence on the ionic conductivity compared to the ordered LC phase. Reversible ionic conductivity switching was observed upon irradiation of the polymer/0.3 Li salt complex with alternate UV and visible irradiation. (c) 2014 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2015, 53, 629-641

}, keywords = {azo polymers, glass transition, liquid-crystalline polymers (LCP)}, issn = {0887-624X}, doi = {10.1002/pola.27484}, author = {Nardele, Chinmay G. and Dhavale, Vishal M. and Sreekumar, K. and Asha, S. K.} } @article { ISI:000354378200018, title = {Iron superoxide dismutases in eukaryotic pathogens: new insights from apicomplexa and trypanosoma structures}, journal = {Acta Crystallographica Section F-Structural Biology Communications}, volume = {71}, number = {5, SI}, year = {2015}, month = {MAY}, pages = {615-621}, publisher = {WILEY-BLACKWELL}, address = {111 RIVER ST, HOBOKEN 07030-5774, NJ USA}, abstract = {

Prior studies have highlighted the potential of superoxide dismutases as drug targets in eukaryotic pathogens. This report presents the structures of three iron-dependent superoxide dismutases (FeSODs) from Trypanosoma cruzi, Leishmania major and Babesia bovis. Comparison with existing structures from Plasmodium and other trypanosome isoforms shows a very conserved overall fold with subtle differences. In particular, structural data suggest that B. bovis FeSOD may display similar resistance to peroxynitrite-mediated inactivation via an intramolecular electron-transfer pathway as previously described in T. cruzi FeSOD isoform B, thus providing valuable information for structure-based drug design. Furthermore, lysine-acetylation results in T. cruzi indicate that acetylation occurs at a position close to that responsible for the regulation of acetylation-mediated activity in the human enzyme.

}, keywords = {Apicomplexa, iron superoxide dismutase, Trypanosoma}, issn = {1744-3091}, doi = {10.1107/S2053230X15004185}, author = {Phan, Isabelle Q. H. and Davies, Douglas R. and Moretti, Nilmar Silvio and Shanmugam, Dhanasekaran and Cestari, Igor and Anupama, Atashi and Fairman, James W. and Edwards, Thomas E. and Stuart, Kenneth and Schenkman, Sergio and Myler, Peter J.} } @article { ISI:000357723600001, title = {Isolation, characterization and antifungal docking studies of wortmannin isolated from penicillium radicum}, journal = {Scientific Reports}, volume = {5}, year = {2015}, month = {JUL}, pages = {Article Number: 11948}, publisher = {NATURE PUBLISHING GROUP}, address = {MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND}, abstract = {

During the search for a potent antifungal drug, a cell-permeable metabolite was isolated from a soil isolate taxonomically identified as Penicillium radicum. The strain was found to be a potent antifungal agent. Production conditions of the active compound were optimized and the active compound was isolated, purified, characterized and identified as a phosphoinositide 3-kinase (PI3K) inhibitor, commonly known as wortmannin (Wtmn). This is very first time we are reporting the production of Wtmn from P. radicum. In addition to its previously discovered anticancer properties, the broad spectrum antifungal property of Wtmn was re-confirmed using various fungal strains. Virtual screening was performed through molecular docking studies against potential antifungal targets, and it was found that Wtmn was predicted to impede the actions of these targets more efficiently than known antifungal compounds such as voriconazole and nikkomycin i.e. 1) mevalonate-5-diphosphate decarboxylase (1FI4), responsible for sterol/isoprenoid biosynthesis; 2) exocyst complex component SEC3 (3A58) where Rho-and phosphoinositide-dependent localization is present and 3) Kre2p/Mnt1p a Golgi alpha1,2-mannosyltransferase (1S4N) involved in the biosynthesis of yeast cell wall glycoproteins). We conclude that Wtmn produced from P. radicum is a promising lead compound which could be potentially used as an efficient antifungal drug in the near future after appropriate structural modifications to reduce toxicity and improve stability.

}, issn = {2045-2322}, doi = {10.1038/srep11948}, author = {Singh, Vineeta and Praveen, Vandana and Tripathi, Divya and Haque, Shafiul and Somvanshi, Pallavi and Katti, S. B. and Tripathi, C. K. M.} } @article { ISI:000372175300004, title = {I-2-mediated regioselective C-3 azidation of indoles}, journal = {Organic \& Biomolecular Chemistry}, volume = {14}, number = {11}, year = {2016}, month = {FEB}, pages = {3027-3030}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

An unprecedented synthesis of novel 3-azido indoles has been developed using I-2 and NaN3 in high yields and excellent regio-selectivity. The reaction proceeds under metal-free conditions at room temperature. Essentially, an umpolung in reactivity at the C-3 position of indole has been achieved by the activation of indoles with I-2.

}, issn = {1477-0520}, doi = {10.1039/c6ob00295a}, author = {Prasad, Pragati K. and Kalshetti, Rupali G. and Reddi, Rambabu N. and Kamble, Sanjay P. and Sudalai, Arumugam} } @article {42901, title = {Identification of noreremophilane-based inhibitors of angiogenesis using zebrafish assays}, journal = {Organic \& Biomolecular Chemistry}, volume = {14}, year = {2016}, month = {OCT}, pages = {1569-1578}, author = {Muthukumarasamy, Kalai Mangai and Handore, Kishor L. and Kakade, Dipti N. and Shinde, Madhuri V. and Ranjan, Shashi and Kumar, Naveen and Sehrawat, Seema and Sachidanandan, Chetana and Reddy, D. Srinivasa} } @article { ISI:000375602300007, title = {Identification of unintuitive features of sumoylation through mathematical modeling}, journal = {Journal of Biological Chemistry}, volume = {291}, number = {18}, year = {2016}, month = {APR}, pages = {9458-+}, publisher = {AMER SOC BIOCHEMISTRY MOLECULAR BIOLOGY INC}, address = {9650 ROCKVILLE PIKE, BETHESDA, MD 20814-3996 USA}, abstract = {

Sumoylation is a multistep, multienzymatic post-translational modification in which a small ubiquitin-like modifier protein (SUMO) is attached to the target. We present the first mathematical model for sumoylation including enzyme mechanism details such as autosumoylation of E2 and multifunctional nature of SENP. Simulations and analysis reveal three nonobvious properties for the long term response, modeled as an open system: (i) the steady state sumoylation level is robust to variation in several enzyme properties; (ii) even when autosumoylation of E2 results in equal or higher activity, the target sumoylation levels are lower; and (iii) there is an optimal SENP concentration at which steady state target sumoylation level is maximum. These results are qualitatively different for a short term response modeled as a closed system, where e.g. sumoylation always decreases with increasing SENP levels. Simulations with multiple targets suggest that the available SUMO is limiting, indicating a possible explanation for the experimentally observed low fractional sumoylation. We predict qualitative differences in system responses at short post-translational and longer transcriptional time scales. We thus use this mechanism-based model to explain system properties and generate testable hypotheses for existence and mechanism of unexpected responses.

}, issn = {0021-9258}, doi = {10.1074/jbc.M115.676122}, author = {Puntambekar, Shraddha S. and Nyayanit, Dimpal and Saxena, Priyanka and Gadgil, Chetan J.} } @article { ISI:000372657900015, title = {Immobilization of multivalent glycoprobes on gold surfaces for sensing proteins and macrophages}, journal = {Analyst}, volume = {141}, number = {7}, year = {2016}, month = {FEB}, pages = {2250-2258}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

The multivalent display of carbohydrates on the cell surface provides cooperative binding to improve the specific biological events. In addition to multivalency, the spatial arrangement and orientation of sugars with respect to external stimuli also trigger carbohydrate-protein interactions. Herein, we report a non-covalent host-guest strategy to immobilize heptavalent glyco-beta-cyclodextrin on gold-coated glass slides to study multivalent carbohydrate-protein interactions. We have found that the localization of sugar entities on surfaces using beta-cyclodextrin (beta-CD) chemistry increased the avidity of carbohydrate-protein and carbohydrate-macrophage interactions compared to monovalent-beta-CD sugar coated surfaces. This platform is expected to be a promising tool to amplify the avidity of sugar-mediated interactions on surfaces and contribute to the development of next generation bio-medical products.

}, issn = {0003-2654}, doi = {10.1039/c5an02336j}, author = {Gade, Madhuri and Khandelwal, Puneet and Sangabathuni, Sivakoti and Bavireddi, Harikrishna and Murthy, Raghavendra Vasudeva and Poddar, Pankaj and Kikkeri, Raghavendra} } @article { ISI:000380625200002, title = {Immobilization of pectinase on reusable polymer support for clarification of apple juice}, journal = {Food and Bioproducts Processing}, volume = {99}, year = {2016}, month = {JUL}, pages = {12-19}, publisher = {INST CHEMICAL ENGINEERS}, address = {165-189 RAILWAY TERRACE, DAVIS BLDG, RUGBY CV21 3HQ, ENGLAND}, abstract = {

Pectinase (E.C.3.2.1.15) was successfully immobilized on recyclable polymer matrix. The immobilization matrix was prepared by reaction of polyethyleneimine (mol. wt. 70,000) with epoxy-activated acrylate copolymer DILBEAD-VWR. The enzyme pectinase was first adsorbed on the polymer at pH 7.0 via ion exchange and then stabilized by crosslinking with dextran aldehyde. While the free enzyme shows a pH-optimum of 5.0, the immobilized enzyme exhibited high level of activity in a broad pH range of pH 3.0-7.0. Although the thermal stability of free and immobilized enzymes was similar, at room temperature, the immobilized enzyme could be recycled more than 10 times with loss of less than 5\% of its activity during clarification of apple juice. On the eventual loss of enzyme activity, the immobilized enzyme and dextran aldehyde can be easily removed from the polymer by a simple treatment with 1N HCl and the polymer can be reused for immobilization of a fresh batch of enzyme. This support also can be reused several times, making the process economically attractive. The properties of apple juice treated with immobilized enzyme were similar to those of that treated with free pectinase. (C) 2016 Institution of Chemical Engineers. Published by Elsevier B.V. All rights reserved.

}, keywords = {Apple juice, Dextran aldehyde, Immobilization, Pectinase, Polyethyleneimine, Polymer}, issn = {0960-3085}, doi = {10.1016/j.fbp.2016.03.004}, author = {Rajdeo, Kishor and Harini, Tirunagari and Lavanya, Kuna and Fadnavis, Nitin W.} } @article { ISI:000380735100016, title = {Impact of H2S impurity on carbon dioxide hydrate formation kinetics in fixed bed arrangements}, journal = {Industrial \& Engineering Chemistry Research}, volume = {55}, number = {29}, year = {2016}, note = {13th International Conference on Carbon Dioxide Utilization (ICCDU), Singapore, SINGAPORE, JUL 05-09, 2015}, month = {JUL}, pages = {7964-7972}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

In the present work, a combination of silica sand and metallic sheets as a fixed bed media was used for carbon dioxide hydrate formation studies. Two metallic sheets, aluminum and brass, were incorporated into the fixed bed of silica sand to enhance heat transfer properties of the bed. The results obtained from this arrangement of metal sheets were compared with those obtained with a pure silica sand system. Both brass and aluminum systems were found to be good candidates to enhance gas hydrate formation kinetics compared to simply a sand system. Production of fuel gas from coal often contains a toxic gas, hydrogen sulfide (H2S). For the first time, the effect of H2S on the formation kinetics of CO2 + H-2 + H2S hydrates has been studied. It was observed that the presence of H2S does not affect the hydrate formation kinetics and total gas uptake in the presence of H2S is either as good as CO2 + H-2 hydrate or better. However, H2S impurity in the fuel gas mixture shows a corrosive effect on silica sand media.

}, issn = {0888-5885}, doi = {10.1021/acs.iecr.5b04079}, author = {Kumar, Asheesh and Sakpal, Tushar and Bhattacharjee, Gaurav and Kumar, Anupam and Kumar, Rajnish} } @article {43052, title = {Impact of modular substitution on crystal packing: the tale of two ureas}, journal = {CrystEngComm}, volume = {18}, year = {2016}, month = {AUG}, pages = { 7078-7094}, doi = {10.1039/C6CE01324D}, author = {Koshti, Vijay S. and Thorat, Shridhar H. and Gote, Ravindra P. and Chikkali, Samir H. and Gonnade, Rajesh G.} } @article {43432, title = {Improved all-polymer solar cell performance of n-type naphthalene diimide-bithiophene P(NDI2OD-T2) copolymer by incorporation of perylene diimide as coacceptor}, journal = {Macromolecules}, volume = {49}, year = {2016}, month = {NOV}, pages = {8113-8125}, abstract = {

Naphthalene diimide-bithiophene P(NDI2OD-T2) is a well-known donor-acceptor polymer, previously explored as n-type material in all-polymer solar cells (all-PSCs) and organic field effect transistor (OFETs) applications. The optical, bulk, electrochemical, and semiconducting properties of P(NDI2OD-T2) polymer were tuned via random incorporation of perylene diimide (PDI) as coacceptor with naphthalene diimide (NDI). Three random copolymers containing 2,2{\textquoteright}-bithiophene as donor unit and varying compositions of naphthalene diimide (NDI) and perylene diimide (xPDI, x = 15, 30, and 50 mol \% of PDI) as two mixed acceptors were synthesized by Stille coupling copolymerization. Proton NMR spectra recorded in CD Cl-3 showed that the pi-pi stacking induced aggregation among the naphthalene units could be successfully disrupted by the random incorporation of bulky PDI units. The newly synthesized random copolymers were investigated as electron acceptors in BHJ all-PSCs, and their performance was compared with P(NDI2OD-T2) as reference polymer. An enhanced PCE of 5.03\% was observed for BHJ all-PSCs (all-polymer solar cells) fabricated using NDI-Th-PDI30 as acceptor and PTB7-Th as donor, while the reference polymer blend with the same donor polymer exhibited PCE of 2.97\% efficiency under similar conditions. SCLC bulk carrier mobility measured for blend devices showed improved charge mobility compared to reference polymer, with PTB7-Th:NDI-Th-PDI30 blend device exhibiting the high hole and electron mobility of 4.2 x 10(-4) and 1.5 x 10(-4) cm(2)/(V s), respectively. This work demonstrates the importance of molecular design via random copolymer strategy to control the bulk crystallinity, compatibility, blend morphology, and solar cell performance of n-type copolymers.

}, doi = {10.1021/acs.macromol.6b01566}, author = {Sharma, Sandeep and Kolhe, Nagesh B. and Gupta, Vinay and Bharti, Vishal and Sharma, Abhishek and Datt, Ram and Chand, Suresh and Asha, S. K.} } @article { ISI:000369096800004, title = {Improved performance of microcapsules with polymer nanocomposite wall: preparation and characterization}, journal = {Polymer}, volume = {83}, year = {2016}, month = {JAN}, pages = {27-33}, publisher = {ELSEVIER SCI LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND}, abstract = {

Polyurea/clay nanocomposite microcapsules containing dimethyl phthalate (DMP) as a model compound were prepared by interfacial polymerization technique. Nanoclays namely, montmorillonite Na+ (MMT) and Laponite were incorporated into microcapsule wall and their effects on morphology, thermal properties and release of DMP from microcapsules were investigated. All microcapsules were characterized using scanning electron microscope (SEM), X-ray diffraction (XRD), transmission electron microscope (TEM), thermogravimetric analysis (TGA) and Fourier transform infrared (FTIR) spectroscopy. The present preparation process results in formation of polyurea/clay nanocomposite microcapsule wall with intercalated clay layered as evidenced by XRD and TEM. Nanocomposite microcapsules have shown significant reduction in release of DMP and change in release mechanism as compared to the pristine microcapsules. Nanocomposite microcapsules show good improvement in the fracture strength as compared to pristine microcapsules. The approach used herein is simple and can be adopted to many other polymeric microcapsule systems prepared by different microencapsulation techniques, requiring reduction in release rate and/or mechanism for several applications like pharmaceuticals, agrochemicals, industrially important chemicals, consumer products, etc. (C) 2015 Elsevier Ltd. All rights reserved.

}, keywords = {Microcapsules, Nanoclay, Nanocomposites, Polyurea, Release mechanism}, issn = {0032-3861}, doi = {10.1016/j.polymer.2015.12.011}, author = {Jagtap, Siddheshwar B. and Mohan, Muthu Subramanian and Shukla, Parshuram G.} } @article {43570, title = {In situ electrochemical transformation of Ni3S2 and Ni3S2-Ni from sheets to nanodisks: towards efficient electrocatalysis for hydrogen evolution reaction (HER)}, journal = {Chemistryselect}, volume = {1}, year = {2016}, month = {DEC}, pages = {6708-6712}, abstract = {Transition metal sulphides have been viewed as alternatives to platinum based electrocatalysts for HER. Herein, we report the preparation of Ni3S2 in conjunction with Ni in a novel nanosheet morphology and verified its performance for HER. During cyclic polarization, exotic morphological transformation of Ni-3 S-2-Ni from nanosheets to nanodisks has been noted. This change is accompanied with initial increase in over-potential that passed through maxima (similar to 100mV above the starting potential) and decreased to similar to 50mV below the starting value. Enhanced electrocatalytic activity due to the morphological changes from sheets to nanodisks has been attributed to the formation of more number of exposed edge-planes known to promote HER. Kinetic analysis based on Tafel slope displayed by this composite is comparable to that of Pt based catalysts.}, doi = {10.1002/slct.201601567}, author = {Busupalli, Balanagulu and Battu, Shateesh and Haram, Santosh K. and Bhagavatula L. V. Prasad} } @article {42908, title = {In situ fabrication of highly crystalline CdS decorated Bi2S3 nanowires (nano-heterostructure) for visible light photocatalyst application}, journal = {RSC Advances}, volume = {6}, year = {2016}, month = {FEB}, pages = {23508-23517}, abstract = {

In situ synthesis of the orthorhombic Bi2S3 nanowires decorated with hexagonal CdS nanoparticles (nano-heterostructure) has been demonstrated by a facile solvothermal method. The tiny 5-7 nm CdS spherical nanoparticles are decorated on the surfaces of 30-40 nm Bi2S3 nanowires, successfully. Structural, morphological and optical studies clearly show the existence of CdS on the nanowires. A possible sequential deposition growth mechanism is proposed on the basis of experimental results to reveal the formation of the nano heterostructure. The heterostructures have been used as a photocatalyst for hydrogen production as well as degradation of methylene blue under solar light. The maximum hydrogen evolution i.e. 4560 and 2340 mu mol h(-1) 0.5 g was obtained from H2S splitting and glycerol degradation for Bi2S3 NWs decorated with CdS nanoparticles (nano-heterostructure) which is higher than that of the Bi2S3 NWs (3000 and 1170 mu mol h(-1) 0.5 g, respectively). The enhanced photocatalytical hydrogen evolution efficiency of the heterostructures is mainly attributed to its nanostructure. In the nano heterostructure, the CdS nanoparticles control the charge carrier transition, recombination, and separation, while the Bi2S3 nanowire serves as a support for the CdS nanoparticles. The photogenerated electron{\textquoteright}s migration is faster than the holes from the inside of a CdS nanoparticle to its surface or to the phase interface, resulting in a relatively higher hole density inside the CdS nanoparticle leaving electron density at surface of the Bi2S3 NWs. This influences the photocatalytic activity under solar light. Such nano-heterostructures may have potential in other photocatalytic reactions.

}, author = {Panmand, Rajendra P. and Sethi, Yogesh A. and Deokar, Rajashree S. and Late, Dattatray J. and Gholap, Haribhau M. and Baeg, Jin-Ook and Kale, Bharat B.} } @article {42944, title = {In vitro and ex vivo antitubercular activity of diarylheptanoids from the rhizomes of alpinia officinarum hance}, journal = {Natural Product Research}, volume = {30}, year = {2016}, month = {MAR}, pages = {2825-2830}, abstract = {

Phytochemical investigation of methanol extract of the rhizomes of Alpinia officinarum Hance afforded four known diarylheptanoids 1,7-diphenylhept-4-en-3-one (1), 5-hydroxy-1,7-diphenyl-3-heptanone (2), 5-hydroxy-7-(4 {\textquoteright}{\textquoteright}-hydroxy-3 {\textquoteright}{\textquoteright}-methoxyphenyl)-1-phenyl-3-heptanone (3), and 7-(4 {\textquoteright}{\textquoteright}-hydroxy-3 {\textquoteright}{\textquoteright}-methoxyphenyl)-1-phenyl heptan-3-one (4).The acetate derivative of (4), 7-(4 {\textquoteright}{\textquoteright}-actetate-3 {\textquoteright}{\textquoteright}-methoxy phenyl)-1-phenyl heptan-3-one (5), was prepared. These diarylheptanoids exhibited promising in vitro and ex vivo antitubercular activity for the first time against dormant Mycobacterium tuberculosis H37Ra with the IC50 values between 0.3447.69 and 0.1322.91 mu M, respectively. All compounds showed comparable activity against Mycobacterium bovis BCG (dormant phage) and did not show any activity against two gram + ve and two gram -ve bacterial strains. These compounds were also weakly cytotoxic up to 300 mu M against three human cancer cell lines THP-1, Panc-1 and A549.

}, doi = {10.1080/14786419.2016.1149702}, author = {Honmore, Varsha S. and Rojatkar, Supada R. and Nawale, Laxman U. and Arkile, Manisha A. and Khedkar, Vijay M. and Natu, Arun D. and Sarkar, Dhiman} } @article { ISI:000375647900005, title = {Incorporation of rigid polyaromatic groups in polybenzimidazole-based polymeric ionic liquids: assertive effects on gas permeation properties}, journal = {Polymer}, volume = {93}, year = {2016}, month = {JUN}, pages = {30-36}, publisher = {ELSEVIER SCI LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND}, abstract = {

Polymeric ionic liquids (PILs) have emerged as promising membrane materials for CO2 separation. The present work is aimed at investigating the effects of incorporation of rigid polyaromatic hydrocarbons, viz., pyrene and anthracene, in polybenzimidazole-based PILs. The effects of substituent and anion variation on the gas permeation properties of PILs using pure gases were examined at 20 atm upstream pressure. The results were correlated with physical properties of PILs. The pyrene substituted PIL exhibited similar to 10 fold increase in CO2 permeability as compared to its precursor polymer PBI-BuI. The combination of a CO2 specific anion and bulky group substitution offered higher CO2 permeability as well as appreciable permselectivity than their structural analogue that was devoid of IL functionality. The permeation properties of present PILs were superior to those of conventional glassy polymers such as polysulfone, matrimid and polycarbonate which are widely studied for their gas permeation properties. (C) 2016 Elsevier Ltd. All rights reserved.

}, keywords = {Gas permeation, membranes, Polymeric ionic liquids}, issn = {0032-3861}, doi = {10.1016/j.polymer.2016.03.093}, author = {Shaligram, Sayali V. and Rewar, Anita S. and Wadgaonkar, Prakash P. and Kharul, Ulhas K.} } @book {45861, title = {Industrial catalytic processes for fine and specialty chemicals}, year = {2016}, pages = {1-756}, publisher = {Elsevier Inc.}, organization = {Elsevier Inc.}, abstract = {Industrial Catalytic Processes for Fine and Specialty Chemicals provides a comprehensive methodology and state-of-the art toolbox for industrial catalysis. The book begins by introducing the reader to the interesting, challenging, and important field of catalysis and catalytic processes. The fundamentals of catalysis and catalytic processes are fully covered before delving into the important industrial applications of catalysis and catalytic processes, with an emphasis on green and sustainable technologies. Several case studies illustrate new and sustainable ways of designing catalysts and catalytic processes. The intended audience of the book includes researchers in academia and industry, as well as chemical engineers, process development chemists, and technologists working in chemical industries and industrial research laboratories. Discusses the fundamentals of catalytic processes, catalyst preparation and characterization, and reaction engineering Outlines the homogeneous catalytic processes as they apply to specialty chemicals Introduces industrial catalysis and catalytic processes for fine chemicals Includes a number of case studies to demonstrate the various processes and methods for designing green catalysts.}, issn = {978-012801457-8}, url = {https://www.scopus.com/record/display.uri?eid=2-s2.0-85011771021\&origin=inward\&txGid=7c8f7f226127f1f797c566d20e205f17}, author = {Joshi, S. S. and Ranade, V. V.} } @article {43424, title = {Industrial wastewater treatment for fertilizer industry a case study}, journal = {Desalination and Water Treatment}, volume = {57}, year = {2016}, month = {DEC}, pages = {27934-27944}, abstract = {Wastewaters from chemical fertilizer industry mainly contain organics, alcohols, ammonia, nitrates, phosphorous, heavy metals such as cadmium and suspended solids. The nature of effluent streams varies in terms of its constituents and complexity. The present work attempts to fill the void in the literature that mostly reports synthetic wastewater treatment studies, by evaluating effluent treatment solutions and comparison of different methods for real wastewaters from the fertilizer industry. An attempt has been made to devise suitable methodology mainly using a new device in the form of vortex diode for hydrodynamic cavitation and also using adsorption, for several real wastewater streams from different locations in one major fertilizer industry of Maharashtra, India. The strategy involved characterization of wastewaters, studies on the effective removal of chemical oxygen demand (COD) and devising solutions for effective reduction in ammoniacal nitrogena more serious issue in the fertilizer industry. The characterization of wastewaters from different streams revealed huge variation in COD from 50 to 140,000ppm and ammoniacal nitrogen from 6 to 1,700ppm. Some effluent streams contained alcohol up to 5\%. Hydrodynamic cavitation using vortex diode and adsorption with modified carbons were used to treat these streams. Cavitation studies were carried out on a pilot plant and the effect of pressure drop, cavitating device and process intensification were studied. It was observed that the effluent treatment strategy requires careful identification and application of suitable treatment method on the basis of the nature of the effluent. Also, hydrodynamic cavitation, using vortex diode appears to be techno-economically attractive option in treating fertilizer wastewaters giving a very high reduction in COD and ammoniacal nitrogen (up to 85\%), similar to adsorption. The results clearly identify potential of newer methodologies in the treatment of effluents in the fertilizer industry.}, doi = {10.1080/19443994.2016.1186399}, author = {Bhandari, Vinay M. and Sorokhaibam, Laxmi Gayatri and Ranade, Vivek V.} } @article {43419, title = {Influence of carbon and phosphorus doping on electronic properties of ZnO}, journal = {Journal of Materials Science-Materials in Electronics}, volume = {27}, year = {2016}, month = {DEC}, pages = {12318-12322}, abstract = {ZnO is one of the most promising candidate for photoelectrochemical splitting of water for hydrogen production. To increase the efficiency of ZnO based photoelectrochemical cell, its band-gap and band edges should be tailored to match visible light spectra and water redox potential respectively. In this paper, First-principles density functional theory calculations have been performed to evaluate the effect of non-metal dopants on electronic properties of ZnO. The model structures of X-doped ZnO were constructed using 32-atom 2 x 2 x 2 supercell of wurtzite ZnO with one O atom replaced with X (carbon C, phosphorus P). With respect to the electronic band structure, C (2p), P (3p) states are located above the valence band maximum of ZnO and mixing of these states is feeble to produce significant band gap narrowing. Doping of these non-metals dopants helps in the creation of isolated states which enhances visible light absorption of ZnO. Our theoretical calculations are consistent with the experimental results of C (P) doped ZnO and fully explains its visible light activity on non-metal doping.}, doi = {10.1007/s10854-016-5192-z}, author = {Sharma, Vidhika and Prasad, Mohit and Jadkar, Sandesh and Pal, Sourav} } @article { ISI:000372562000005, title = {Influence of ionic liquids on thermodynamics of small molecule DNA interaction: the binding of ethidium bromide to calf thymus DNA}, journal = {Journal of Physical Chemistry B}, volume = {120}, number = {10}, year = {2016}, month = {MAR}, pages = {2691-2700}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Ionic liquids (ILs) are salts with poor ionic coordination, resultantly remaining in liquid state below 100 degrees C and some may retain liquid state even at room temperature. ILs are known to provide a conducive environment for many biological enzymatic reactions, but their interaction with biomacromolecules are poorly understood. In the present study, we investigate the effect of various ionic liquids on DNA small molecule interaction using calf thymus DNA (ctDNA) ethidium bromide (EB) as a model system. The effect of various ionic liquids on these interactions is studied by an array of techniques such as circular dichroism (CD), UV melting, fluorescence exclusion and isothermal titration calorimetry. Interestingly, we observed that presence of IL increased the stability of ctDNA without altering its structure. The binding affinities Kbs for EB binding to ctDNA in the presence of 300 mM ILs are about half order of magnitude smaller than the Kbs in absence of ILs and correspond to a less favorable free energy. We noted that, when adjusted to corresponding buffer condition, the unfavorable shift in AG of ctDNA-EB interaction is attributed to decreased entropy in the case of ILs, whereas the same effect by NaCI was due to increased enthalpy.

}, issn = {1520-6106}, doi = {10.1021/acs.jpcb.5b11823}, author = {Mishra, Arpit and Ekka, Mary Krishna and Maiti, Souvik} } @article {45862, title = {Influence of kinetic and thermodynamic promoters on post-combustion carbon dioxide capture through gas hydrate crystallization}, journal = {Journal of environmental chemical engineering}, volume = {4}, year = {2016}, month = {JUN}, pages = {1955-1961}, type = {Article}, abstract = {In the present work, we report enhanced kinetics of hydrate formation in the presence of kinetic and thermodynamic promoters, SDS (sodium dodecyl sulphate) and THF (tetrahydrofuran) respectively. Hydrate formation was carried out in a fixed bed reactor for post-combustion capture of CO2. Silica sand was used as a fixed bed medium to capture CO2 from a CO2/N2/SO2 (17.7 mol\% CO2, 1.05 mol\% SO2 and balance N2) gas mixture by hydrate crystallisation. Experiments were performed at a constant temperature (273.65 K) and at different pressures (9.5 and 2.45 MPa) in batch mode. It was found that the addition of SDS enhances the rate and gas uptake of gas hydrate formation. A higher gas consumption was achieved by using 5.56 mol\% THF compared to 1.0 and 3.0 mol\% THF. }, doi = {10.1016/j.jece.2016.03.021}, author = {Kumar, A. and Bhattacharjee, G. and Barmecha, V. and Diwan, S. and Kushwaha, O. S.} } @article {45641, title = {Inhibition of miR-21 by 3 {\textquoteleft}/5 {\textquoteleft}-serinyl-capped 2 {\textquoteleft}-O-Methyl RNA Interspersed with 2 {\textquoteleft}-O-(2-Amino-3-Methoxypropyl) uridine units}, journal = {Nucleic Acid Therapeutics}, volume = {26}, year = {2016}, month = {OCT}, pages = {327-334}, type = {Article}, abstract = {

miRNAs are highly conserved class of small ncRNAs whose involvement in human pathophysiologies is extensively investigated. MiR-21 is a well established oncogenic miRNA whose deregulation plays a significant role in onset and progression of cancer. The need of novel approaches to downregulate miR-21 is rapidly expanding. Potent inhibition of miR-21 is achieved by chemically modified 2-O-methyl RNA oligonucleotide. The serinol capping at 3 and 5ends and the interspersed 2-O-(R-2-amino-3-methoxypropyl) uridine units enhance the nuclease resistance and efficacy of 2-O-methyl RNA for the inhibition of miR-21. This represents a simple and novel modification for developing oligonucleotide-based therapeutics.

}, keywords = {antagomirs, cancer, microRNA, noncoding RNA, oligonucleotides}, issn = {2159-3337}, doi = {10.1089/nat.2015.0591}, author = {Nahar, Smita and Kotikam, Venubabu and Kumar, Vaijayanti A. and Maiti, Souvik} } @article {43599, title = {Inhibition of quorum-sensing-mediated biofilm formation in Cronobacter sakazakii strains}, journal = {Microbiology-SGM}, volume = {162}, year = {2016}, month = {SEP}, pages = {1708-1714}, abstract = {The present study investigated plant extracts for their anti-quorum-sensing (QS) potential to inhibit the biofilm formation in Cronobacter sakazakii strains. The bioassay based on loss of pigment production by Chromobacterium violaceum 026 and Agrobacterium tumefaciens NTL4 (pZLR4) was used for initial screening of the extracts. Further, the effect of extracts on the inhibition of QS-mediated biofilm in C. sakazakii isolates was evaluated using standard crystal violet assay. The effect on biofilm texture was studied using SYTO9 staining and light and scanning electron microscopy. Among the tested extracts, Piper nigrum and Cinnamomum verum at 100 ppm resulted in 78 and 68\% reduction in the production of violacein as well as blue-green colour in both biosensor strains. A higher inhibitory activity (>50 \%) on biofilm formation in C. sakazakii was observed for Pip. nigrum and Cin. verum, whereas the other extracts possessed moderate (25-50 \%) and minimal (<25 \%) inhibitory activities. Further, the fluorescent and scanning electron microscopic images indicated a major disruption in the architecture of biofilms of tested strains by Pip. nigrum. This study points to the possibility of using Pip. nigrum and Cin. verum as inhibitor of QS-mediated biofilm formation by C. sakazakii that could be further explored for novel bioactive molecules to limit the emerging infections of C. sakazakii}, doi = {10.1099/mic.0.000342}, author = {Singh, Niharika and Patil, Amrita and Prabhune, Asmita and Goel, Gunjan} } @article { ISI:000373419900016, title = {Intensification of degradation of methomyl (carbamate group pesticide) by using the combination of ultrasonic cavitation and process intensifying additives}, journal = {Ultrasonics Sonochemistry}, volume = {31}, year = {2016}, month = {JUL}, pages = {135-142}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

In the present work, the degradation of methomyl has been carried out by using the ultrasound cavitation (US) and its combination with H2O2, Fenton and photo-Fenton process. The study of effect of operating pH and ultrasound power density has indicated that maximum extent of degradation of 28.57\% could be obtained at the optimal pH of 2.5 and power density of 0.155 W/mL. Application of US in combination with H2O2, Fenton and photo-Fenton process has further accelerated the rate of degradation of methomyl with complete degradation of methomyl in 27 min, 18 min and 9 min respectively. Mineralization study has proved that a combination of US and photo -Fenton process is the most effective process with maximum extent of mineralization of 78.8\%. Comparison of energy efficiency and cost effectiveness of various processes has indicated that the electrical cost of 79892.34 Rs./m(3) for ultrasonic degradation of methomyl has drastically reduced to 2277.00 Rs./m(3), 1518.00 Rs./m(3) and 807.58 Rs./m(3) by using US in combination with H2O2, Fenton and photo-Fenton process respectively. The cost analysis has also indicated that the combination of US and photo-Fenton process is the most energy efficient and cost effective process. (C) 2015 Elsevier B.V. All rights reserved.

}, keywords = {Fenton, Hydrogen peroxide, Methomyl, Photo-Fenton, Synergistic coefficient, Ultrasound cavitation}, issn = {1350-4177}, doi = {10.1016/j.ultsonch.2015.12.015}, author = {Raut-Jadhav, Sunita and Pinjari, Dipak V. and Saini, Daulat R. and Sonawane, Shirish H. and Pandit, Aniruddha B.} } @article { ISI:000381924900029, title = {Interfacial precipitation and clogging in straight capillaries}, journal = {Chemical Engineering Science}, volume = {153}, year = {2016}, month = {OCT}, pages = {344-353}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

Clogging of straight capillaries during interfacial precipitation (of common salt from saturated salt solution and acetone) was studied for a range of conditions that result in different flow regimes. The particle formation and clogging was explored using the images obtained by tracking a moving slug in real time. The flow regimes varied along the capillary length due to continuous mass transfer of acetone to water resulting in elongation of continuous phase slugs. In the slug flow regime, the precipitated particles formed solid shells/hemi spherical caps at the rear of acetone slugs, which eventually get detached from the interface. In the wavy parallel flow regime, where the interface is not flat, salting out was almost instantaneous and it led to faster clogging of the channels. Smaller Ca, i.e. lower flow rates or the use of smaller capillary length or using continuous fluid of relatively higher viscosity or lower interfacial tension can help to avoid or delay clogging. Formation of cohesive shells at the rear of a slug delayed clogging in the capillaries by delaying settling of individual particles. Parallel flow regime with a flat interface delayed the clogging significantly due to poor mass transfer as well as higher superficial velocities. (C) 2016 Elsevier Ltd. All rights reserved.

}, keywords = {Clogging time, Flow regime, Interfacial precipitation, Micro-capillary, Porous shells, slug flow}, issn = {0009-2509}, doi = {10.1016/j.ces.2016.07.012}, author = {Pal, Sayan and Kulkarni, Amol A.} } @article { ISI:000367840900002, title = {Interfacial tension approach toward drug loading with two-dimensional crosslinked polymer embedded gold: adsorption kinetics evaluation}, journal = {International Journal Of Polymeric Materials And Polymeric Biomaterials}, volume = {65}, number = {4}, year = {2016}, month = {JAN}, pages = {168-175}, publisher = {TAYLOR \& FRANCIS AS}, address = {KARL JOHANS GATE 5, NO-0154 OSLO, NORWAY}, abstract = {

Interfacial tension of drugs with hydrophilic polymer (A) embedded gold resulting into selective drug adsorption, which also affected the drug adsorption kinetics. Two-dimensional crosslinked polymer embedded gold was synthesized for drug loading application in an acidic buffer. Lower interfacial tension of pantoprazole sodium (B) revealed the exponential loading inversely loading was gradual for chloroquine (C) having more interfacial tension with adsorbent. Initial 2 h was the exponential adsorption period for a pantoprazole sodium whereas exponential adsorption begins after 12 h for a chloroquine. Monolayer drug adsorption was obtained because Langmuir adsorption isotherm was obeyed by both drugs. Moreover, pseudo first-and pseudo second-order kinetics was also evaluated which demonstrated that reactive sites of the adsorbent are homogeneous and drug adsorption mechanism is chemisorption and not the physisorption. Thermal analysis was evaluated to confirm the polymer thermostability and glass transition temperature during catalytic applications in thermal reactions.

}, keywords = {Adsorption isotherm, adsorption kinetics, drug loading, drug polarity, Interfacial tension}, issn = {0091-4037}, doi = {10.1080/00914037.2015.1074911}, author = {Mane, Sachin and Ponrathnam, Surendra and Chavan, Nayaku} } @article { ISI:000371852000031, title = {Interplaying intrinsic and extrinsic proton conductivities in covalent organic frameworks}, journal = {Chemistry of Materials}, volume = {28}, number = {5}, year = {2016}, month = {MAR}, pages = {1489-1494}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

A sulfonic-acid-based covalent organic framework (TpPa-SO3H) has been synthesized that exhibits intrinsic proton conductivity under anhydrous conditions. The sulfonic acid groups are aligned on the two-dimensional (2D) layers at periodic intervals and promote the proton hopping inside the hexagonal one-dimensional channel. The intrinsic proton conductivity of TpPa-SO3H was measured as 1.7 X 10(-5) S cm(-1) at 120 degrees C under anhydrous conditions. To enhance the proton conductivity, we have synthesized a hybrid COF TpPa(SO3H-Py) by a ligand-based solid-solution approach that contains sulfonic acid as the acidic site, as well as pyridine as the basic site, in order to immobilize acidic proton carrier molecules. Impregnation of phytic acid molecules inside the framework increases the anhydrous proton conductivity up to 5 x 10(-4) S cm(-1) at 120 degrees C. Such an approach highlights the advantage and first-time use of hybrid COF for interplaying intrinsic to extrinsic proton conductivity.

}, issn = {0897-4756}, doi = {10.1021/acs.chemmater.5b04947}, author = {Chandra, Suman and Kundu, Tanay and Dey, Kaushik and Addicoat, Matthew A. and Heine, Thomas and Banerjee, Rahul} } @article { ISI:000379456500042, title = {Intramolecular dehydrogenative coupling of 2,3-diaryl acrylic compounds: access to substituted phenanthrenes}, journal = {Journal of Organic Chemistry}, volume = {81}, number = {13}, year = {2016}, month = {JUL}, pages = {5663-5669}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

A simple, facile, and environmentally benign intramolecular dehydrogenative coupling of various 1,2-diarylethylenes for the synthesis of phenanthrenes in excellent yield has been described. This new methodology uses ceric ammonium nitrate (CAN) as a promoter at room temperature and has been extended to intermolecular synthesis of biaryl compounds. The electron transfer from methoxyarene to cerium leads to cationic radical formation, which further proceeds to intramolecular coupling. Preliminary mechanistic investigation by EPR spectroscopy and density functional theory calculation suggested a similar view.

}, issn = {0022-3263}, doi = {10.1021/acs.joc.6b00507}, author = {Gupta, Vijay and Rao, V. U. Bhaskara and Das, Tamal and Vanka, Kumar and Singh, Ravi P.} } @article { ISI:000367940900010, title = {Inverse high internal phase emulsion polymerization (i-HIPE) of GMMA, HEMA and GDMA for the preparation of superporous hydrogels as a tissue engineering scaffold}, journal = {Journal of Materials Chemistry B}, volume = {4}, number = {3}, year = {2016}, month = {NOV}, pages = {450-460}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

A series of novel superporous hydrogels for regenerative medicine were prepared by oil-in-water (o/w) or inverse high internal phase emulsion (i-HIPE) copolymerization of glycerol monomethacrylate (GMMA), 2-hydroxy ethyl methacrylate (HEMA) and glycerol dimethacrylate (GDMA) as a cross-linker using a non toxic solvent and a redox initiator system at the physiological temperature (37 degrees C). The monomer GMMA was synthesized from glycidyl methacrylate (GMA) by an alternative facile method using Amberlyst-15. The described i-HIPEs showed a significantly wider stability window. The polyHIPE hydrogels were characterized by FTIR, BET method for surface area, mercury porosimetry, SEM, DSC, TGA, XRD, compressive strain and strain recovery. The swelling ratio of the hydrogels and their degradation in 0.007 M NaOH and lipase B (Candida antarctica) solutions were determined gravimetrically and the rate of degradation was explained in terms of the molecular structure of the hydrogels. The morphological studies showed that the pore diameter varied between 20 and 30 mu m and the pore throats (interconnecting windows) diameter was in the range of 4-8 mu m. The described polyHIPE hydrogels were found to have an open cell morphology and interconnected pore architecture, which are important characteristics for scaffold applications. The initial cytotoxicity study performed according to ISO-10993-5 indicated cytocompatibility (97\% cell viability) and the subsequent cell seeding and proliferation study exhibited 55-88\% cell viability (increased monotonously from GHG-1 to GHG-5), which could be attributed to modulation of the physical and chemical properties of the hydrogels. The described super porous hydrogels are considered as potential candidates for scaffold materials in tissue engineering applications.

}, issn = {2050-750X}, doi = {10.1039/c5tb01873k}, author = {Nalawade, Archana C. and Ghorpade, Ravindra V. and Shadbar, Sadiqua and Qureshi, Mohammed Shadbar and Chavan, Nayaku and Khan, Ayesha A. and Ponrathnam, S.} } @article {43618, title = {Inverse problem studies of biochemical systems with structure identification of S-systems by embedding training functions in a genetic algorithm}, journal = {Mathematical Biosciences}, volume = {275}, year = {2016}, month = {MAY}, pages = {93-106}, abstract = {An efficient inverse problem approach for parameter estimation, state and structure identification from dynamic data by embedding training functions in a genetic algorithm methodology (ETFGA) is proposed for nonlinear dynamical biosystems using S-system canonical models. Use of multiple shooting and decomposition approach as training functions has been shown for handling of noisy datasets and computational efficiency in studying the inverse problem. The advantages of the methodology are brought out systematically by studying it for three biochemical model systems of interest. By studying a small-scale gene regulatory system described by a S-system model, the first example demonstrates the use of ETFGA for the multifold aims of the inverse problem. The estimation of a large number of parameters with simultaneous state and network identification is shown by training a generalized S-system canonical model with noisy datasets. The results of this study bring out the superior performance of ETFGA on comparison with other metaheuristic approaches. The second example studies the regulation of cAMP oscillations in Dictyostelium cells now assuming limited availability of noisy data. Here, flexibility of the approach to incorporate partial system information in the identification process is shown and its effect on accuracy and predictive ability of the estimated model are studied. The third example studies the phenomenological toy model of the regulation of circadian oscillations in Drosophila that follows rate laws different from S-system power-law. For the limited noisy data, using a priori information about properties of the system, we could estimate an alternate S-system model that showed robust oscillatory behavior with predictive abilities. (C) 2016 Elsevier Inc. All rights reserved.}, doi = {10.1016/j.mbs.2016.02.014}, author = {Sarode, Ketan Dinkar and Kumar, V. Ravi and Kulkarni, B. D.} } @article {43032, title = {Investigation of microbial diversity in geothermal hot springs in Unkeshwar, India, based on 16S rRNA amplicon metagenome sequencing}, journal = {Genome Announcements}, volume = {4}, year = {2016}, month = {FEB}, abstract = {

Microbial diversity in geothermal waters of the Unkeshwar hot springs in Maharashtra, India, was studied using 16S rRNA amplicon metagenomic sequencing. Taxonomic analysis revealed the presence of Bacteroidetes , Proteobacteria , Cyanobacteria , Actinobacteria , Archeae , and OD1 phyla. Metabolic function prediction analysis indicated a battery of biological information systems indicating rich and novel microbial diversity, with potential biotechnological applications in this niche.

}, doi = {10.1128/genomeA.01766-15}, author = {Mehetre, Gajanan T. and Paranjpe, Aditi and Dastager, Syed Gulam and Dharne, Mahesh S.} } @inbook {45863, title = {Ion exchange resin catalyzed reactions-An overview}, booktitle = {Industrial catalytic processes for fine and specialty chemicals}, year = {2016}, pages = {393-426}, publisher = {Elsevier Inc.}, organization = {Elsevier Inc.}, abstract = {This chapter gives an overview of ion exchange resins as catalyst for a variety of reactions. Emphasis is placed on the use of resin as a catalyst rather than on reactions. Various aspects of resin catalysis, such as types of reactions where resin can be used, the physical form of resin and activity, and issues pertaining to its application as a catalyst are discussed. Advantages and disadvantages of resins as catalyst for different types of reactions are highlighted. Aspects like reactor configurations, selection of resin, process integration, process separations and the environmental impact of using resins as catalysts are also included. Possible future developments in the ion exchange catalysis area are also highlighted.}, issn = {978-012801457-8}, doi = {10.1016/B978-0-12-801457-8.00009-4}, author = {Bhandari, V. M. and Sorokhaibam, L. G. and Ranade, V. V.} } @article { ISI:000379438200023, title = {Ionic liquids catalyzed lignin liquefaction: mechanistic studies using TPO-MS, FT-IR, RAMAN and 1D, 2D-HSQC/NOSEY NMR}, journal = {Green Chemistry}, volume = {18}, number = {14}, year = {2016}, month = {APR}, pages = {4098-4108}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Valorization of a profusely available alternate resource, biomass and in particular its 3-D intricate component lignin into low molecular weight aromatic products are used as platform chemicals and fuel additives, and developing a low temperature catalytic process is imperative in preserving atom efficiency. Ionic liquids, due to their unique properties, offer an advantage to develop such methods under milder conditions. Herein, we show use of -SO3H functionalized imidazolium based various recyclable Bronsted acidic ionic liquids (BAILs) in catalytic quantity under ambient pressure at 120 degrees C for depolymerization of lignin (60 000 g mol(-1)) into THF soluble products with high efficiency (78\% yield, 95\% +/- 5\% mass balance). The decoding of this efficiency by 1D and 2D (HSQC/NOSEY) NMR, FT-IR and RAMAN studies exemplify that the -OH group(s) interact with the electron deficient BAIL cation. The mechanistic insights unraveled in this study open a plethora of opportunities to design catalysts for developing efficient processes.

}, issn = {1463-9262}, doi = {10.1039/c6gc00771f}, author = {Singh, Sandip K. and Dhepe, Paresh Laxmikant} } @article { ISI:000378303400010, title = {Ir(III)-catalyzed carbenoid functionalization of benzamides: synthesis of N-methoxyisoquinolinediones and N-methoxyisoquinolinones}, journal = {Organic Letters}, volume = {18}, number = {12}, year = {2016}, month = {JUN}, pages = {2828-2831}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

A mild and efficient Ir(III)-catalyzed C-H carbenoid functionalization strategy has been developed to access. N-methoxyisoquinolinediones and N-methoxyisoquinolinones. The reaction proceeds efficiently in high yield at room temperature over a broad range of substrates without requirement of any additional oxidants or a base.

}, issn = {1523-7060}, doi = {10.1021/acs.orglett.6b01072}, author = {Phatake, Ravindra S. and Patel, Pitambar and Ramana, Chepuri V.} } @article { ISI:000368563200037, title = {Ir(III)-catalyzed synthesis of isoquinoline N-oxides from aryloxime and alpha-diazocarbonyl compounds}, journal = {Organic Letters}, volume = {18}, number = {2}, year = {2016}, month = {JAN}, pages = {292-295}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

An efficient Ir(III)-catalyzed C-H activation and annulations of aryloxime with a-diazocarbonyl compounds has been developed for the synthesis of substituted isoquinoline N-oxides. The reaction proceeds under mild atmospheric conditions, without any external oxidants and releases N-2 and H2O as the byproducts. In addition, synthetic applications of the N-oxide products have been established by performing further functionalization. An interesting dimeric iridacyclic complex allied through a bis-silver carboxylate bridge has been isolated that efficiently catalyzed the reaction.

}, issn = {1523-7060}, doi = {10.1021/acs.orglett.5b03462}, author = {Phatake, Ravindra S. and Patel, Pitambar and Ramana, Chepuri V.} } @article { ISI:000372676800002, title = {Isolates of alpinia officinarum hance as COX-2 inhibitors: evidence from anti-inflammatory, antioxidant and molecular docking studies}, journal = {International Immunopharmacology}, volume = {33}, year = {2016}, month = {APR}, pages = {8-17}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Background: Inflammation triggered by oxidative stress can cause various ailments, such as cancer, rheumatoid arthritis, asthma, diabetes etc. In the last few years, there has been a renewed interest in studying the antioxidant and anti-inflammatory action of plant constituents such as flavonoids and diarylheptanoids. Aim: To evaluate the antioxidant, anti-inflammatory activity and the total phenolic content of isolated compounds from Alpinia officinarum rhizomes. Furthermore, molecular docking was performed to study the binding mode of these compounds into the active site of cyclooxygenase-2 (COX -2). Methods: A. officinarum rhizomes were extracted by maceration, using methanol. This extract was further fractionated by partitioning with hexane, chloroform and ethyl acetate and these fractions on further purification resulted in isolation of five pure compounds. Characterization was carried out by using H-1 NMR, C-13 NMR and MS. They were further evaluated for antioxidant and anti-inflammatory activity using carrageenan-induced paw edema model in rats. Molecular docking study was performed using Glide module integrated in Schrodinger molecular modeling software. Results: The compounds were identified as 1,7-diphenylhept-4-en-3-one (1), 5-hydroxy-1,7-diphenyl-3-heptanone (2), 3,5,7-trihydroxyflavone (Galangin, 3), 3,5,7-trihydroxy-4{\textquoteright}-methoxyflavone (Kaempferide, 4) and 5-hydroxy-7-(4 {\textquoteleft}{\textquoteright}-hydroxy-3 {\textquoteleft}{\textquoteright}-methoxyphenyl)-1-phenyl-3-heptanone (5). The compound-3 and compound-5 (10 mg/kg) showed significant (p \< 0.001) antioxidant and anti-inflammatory potential. Moreover, total phenolic content was detected as 72.96 mg and 51.18 mg gallic acid equivalent respectively. All the five isolates were found to be good binders with COX-2 (average docking score -9.03). Conclusions: Galangin and 5-hydroxy-7-(4 {\textquoteleft}{\textquoteright}-hydroxy-3 {\textquoteleft}{\textquoteright}-methoxyphenyl)-1-phenyl-3-heptanone exhibited anti-inflammatory and in-vitro antioxidant activity which may be due to presence of phenolic content in it. The molecular docking study revealed that these compounds have affinity towards COX-2 active site which can further be explored as selective COX-2 inhibitors. The results obtained in this work justify the use of A. officinarum in the treatment of inflammatory disorders like rheumatoid arthritis and inflammatory bowel diseases. (C) 2016 Elsevier B.V. All rights reserved.

}, keywords = {5-Hydroxy-7-(4 {\textquoteleft}{\textquoteright}-hydroxy-3 {\textquoteleft}{\textquoteright}-methoxyphenyl)-1-phenyl-3-heptanone, Alpinia officinarum, Anti-inflammatory, Antioxidant, COX-2 inhibitors, Galangin}, issn = {1567-5769}, doi = {10.1016/j.intimp.2016.01.024}, author = {Honmore, Varsha S. and Kandhare, Amit D. and Kadam, Parag P. and Khedkar, Vijay M. and Sarkar, Dhiman and Bodhankar, Subhash L. and Zanwar, Anand A. and Rojatkar, Supada R. and Natu, Arun D.} } @article { ISI:000381328300009, title = {Isolation and characterization of new lignin streams derived from extractive-ammonia (EA) pretreatment}, journal = {Green Chemistry}, volume = {18}, number = {15}, year = {2016}, month = {AUG}, pages = {4205-4215}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

One of the key challenges facing lignin conversion to fuels and chemicals is related to the level of carbohydrate and ash impurities found in extracted lignin. Structural modifications of lignin may also occur as a result of biomass pretreatment and harsh lignin extraction protocols. Extractive-Ammonia (EA) is a new pretreatment technology that uses liquid ammonia to cleave lignin-carbohydrate complexes, decrystallize cellulose, solubilize lignin, and selectively extract Lignin from lignocellulosic biomass, enabling better utilization of both lignin and carbohydrate components in a biorefinery. The EA-based biorefinery produces two different lignin-rich streams, with different properties, that could potentially be upgraded to fuels and chemicals using green processes. In this work, a water/ethanol-based fractionation method was developed to enrich the ammonia-soluble extractives, resulting in a major product stream containing 92\% lignin. Detailed characterization of the various streams resulting from EA treatment, including compositional analysis, structural characterization by nuclear magnetic resonance (NMR) spectrometry, elemental analysis, molecular weight analysis, and thermo-gravimetric analysis provides a broad evaluation of the EA derived lignin product stream structures and properties, assessing their potential for commercial applications. In summary, EA-derived lignins preserve much of lignin{\textquoteright}s functionality, including the sensitive (3-aryl ether units. Nitrogen incorporation was observed in the lignin-rich streams, notably due to the presence of hydroxycinnamoyl amides formed during ammonia pretreatment.

}, issn = {1463-9262}, doi = {10.1039/c6gc00298f}, author = {Sousa, Leonardo da Costa and Foston, Marcus and Bokade, Vijay V. and Azarpira, Ali and Lu, Fachuang and Ragauskas, Arthur J. and Ralph, John and Dale, Bruce E. and Balan, Venkatesh} } @article {45864, title = {Isolation and virtual screening of antimicrobial prodigiosin pigment from oxalotrophic Serratia marcescens OX_R strain}, journal = {Journal of Applied Pharmaceutical Science}, volume = {6}, year = {2016}, month = {NOV}, pages = {052-058}, type = {Article}, abstract = {Prodigiosin a multifaceted secondary metabolite produced by Serratia spp. having great potential as a pharmaceutical. In the present study we demonstrate that oxalate supplementation in peptone glycerol production media increased organoleptic characters and yield of prodigiosin pigment extracted from oxalotrophic Serratia marcescens OX_R isolated from Indian bat guano sample. The pigment was demonstrated in-vitro as an antibacterial agent against common opportunistic skin surface pathogen Staphylococcus aureus NCIM 5021 strain as killing activity by agar well diffusion method. The docking analysis and pharmacophore modelling indicated that the probable mechanism of action of the prodigiosin was against Staphylococcus aureus DNA gyrase protein. The pigment was also found to efficiently dye both cotton and latex polymer. In summary, we describe here an oxalotrophic Serratia marcescens which may serve as a potent and economical resource of prodigiosin which owing to its dyeing and anti-bacterial activities finds future avenues to be developed as dressing material for nosocomial subjects or burn victim patients.}, doi = {10.7324/JAPS.2016.601108}, author = {Suryavanshi, M. V. and Waghmode, S. R. and Bharti, N. and Choudhari, P. B. and Hingamire, T. B. and Shouche, Y. S.} } @article {42932, title = {Isolation of lignin by organosolv process from different varieties of rice husk: Understanding their physical and chemical properties}, journal = {Bioresource Technology}, volume = {221}, year = {2016}, month = {SEP}, pages = {310{\textendash}317}, doi = {10.1016/j.biortech.2016.09.042}, author = {Singh, Sandip K. and Dhepe, Paresh Laxmikant} } @article {42557, title = {Isothermal titration calorimetric study of the ionic liquid solutions in alcohols in extreme dilutions: an investigation of ion-solvent interactions}, journal = {Journal of Solution Chemistry}, volume = {45}, year = {2016}, month = {AUG}, pages = {1313{\textendash}1331}, abstract = {

In this work an effort has been made to show the effect of an alcohol-rich environment on imidazolium-based ionic liquids at 298.15 K using an isothermal titration calorimeter. It is divulged from this study that the thermal behavior expressed in terms of excess partial molar enthalpy, \( H_{\text{IL}}^{\text{E}} \), of ionic liquids in various linear alcohols is governed by the increasing hydrophobicity of the residual alkyl group attached to the cation of an ionic liquid and to the alcohol molecules. An interesting observation about the systems consisting of ethylated residuals on both the cations of the ionic liquid and the alcohol molecules is that these systems do not follow the trend exhibited by other ionic liquid{\textendash}alcohol systems. Interesting information on ionic interactions is obtained by using a simple methodology that gives the enthalpic interaction parameter \( H_{{I{\text{L - IL}}}}^{\text{E}} \).

}, keywords = {Ionic liquidsAlcoholsExcess enthalpyIsothermal titration calorimeter}, doi = {10.1007/s10953-016-0502-x}, author = {Rai, Gitanjali and Jain, Preeti and Kumar, Anil} } @article {44141, title = {Identification and functionality prediction of pathogenesis-related protein 1 from legume family}, journal = {Proteins-Structure Function and Bioinformatics}, volume = {85}, year = {2017}, month = {NOV}, pages = {2066-2080}, type = {Article}, abstract = {The production and accumulation of pathogenesis-related (PR) proteins in plants is one of the important responses to biotic and abiotic stress. Large number of identified PR proteins has been categorized into 17 functional families based on their structure, phylogenetics, and biological activities. However, they are not widely studied in legume crops. Using 29 PR1 proteins from Arabidopsis thaliana, as query, here we have predicted 92 candidate PR1 proteins through the PSI-BLAST and HMMER programs. These candidate proteins were comprehensively analyzed with, multiple sequence alignment, domain architecture studies, signal peptide, and motif extraction followed by phylogenetic analysis. Further, response of two candidate PR1 proteins from chickpea against Fusarium oxysporum f.sp.ciceri attack was validated using qRT-PCR followed by their 3D structure prediction. To decipher mode of action for PR1s, docking of pathogen extracellular matrix components along with fungal elicitors was performed with two chickpea PR1 proteins. Based on these findings, we propose carbohydrate to be the unique pathogen-recognition feature for PR1 proteins and beta-glucanase activity via beta-glucan binding or modification.}, doi = {10.1002/prot.25361}, author = {Tellis, Meenakshi and Mathur, Monika and Gurjar, Gayatri and Kadoo, Narendra and Gupta, Vidya} } @article {43744, title = {Identification and synthesis of mycalol analogues with improved potency against anaplastic thyroid carcinonia cell lines}, journal = {Journal of Natural Products}, volume = {80}, year = {2017}, month = {APR}, pages = {1125-1133}, type = {Article}, abstract = {The marine metabolite mycalol (1) has a specific inhibitory activity on cells of anaplastic thyroid carcinoma (ATC), a very aggressive and rare cancer that does not have effective conventional therapy. In this study, we describe six new related analogues (2-7) that differ in the length of the terminal alkyl residue and the presence of acetate or 3S-hydroxybutyrate (3S)-3HB as a substituent at C-19. Despite the structural{\textquoteright} analogies, some of the new members were significantly more-cytotokic than 1 on cell lines,derivecl from human ATC. Structures inclusive of the 2{\textquoteright}R,3R,4S,7R,8S,19R absolute configuration were asigned to 2-7 on the basis of detailed spectroscopic analysis, synthesis of different isomers, and application of ECD and Mosher{\textquoteright}s methods. This work led to the identification of mycal61-578 (3) as the most potent analogue, with an IC50 of 2.3 mu M on FRO cells:}, doi = {10.1021/acs.jnatprod.7b00043}, author = {Cutignano, Adele and Seetharamsingh, B. and D{\textquoteright}Angelo, Daniela and Nuzzo, Genoveffa and Khairnar, Pankaj V. and Fusco, Alfredo and Reddy, D. Srinivasa and Fontana, Angelo} } @article {43556, title = {Identification of biomolecules involved in the biosynthesis of gold nanoparticles from living peanut seedlings}, journal = {Journal of Nanoscience and Nanotechnology}, volume = {17}, year = {2017}, month = {MAR}, pages = {1787-1795}, abstract = {In present work, we have fabricated gold nanoparticles by treating an aqueous solution of 10(-4) M HAuCl4 with the proteins extracted from roots of in vitro raised peanut seedlings and purified them by FPLC at room temperature. These proteins which tested positive for the reduction of 10(-4) M HAuCl4 were identified as Mannose glucose binding lectin and Ara h 8 allergen isoforms by ESI MS/MS. It is a well known fact that aromatic amino acids possess delocalized pi electrons in their ring structures, rendering them as the best electron donors which can transfer electrons and reduce the acceptor. These results suggest that the aromatic amino acids present in the proteins from the peanut seedlings are the primary biomolecules involved in the reduction of Au (III) to Au (0). We isolated different protein of molecular weight 16.4, 28.3 and 30 kDa involved in the formation of nanoparticles. The protein with molecular weight 16.4 kDa (allergens) yielded NPs of 25-60 nm whereas, the proteins with molecular weight 28.3 kDa and 30 kDa (lectins) yielded highly monodispersed NPs of 5-20 nm in size. The results clearly indicate that the size of nanoparticles can be controlled by different proteins.}, doi = {10.1166/jnn.2017.12879}, author = {Raju, D. and Siddiqui, Ejaz Ahmad and Prasanth, S. and Khan, Bashir M. and Mehta, Urmil J. and Ahmad, Absar} } @article {43826, title = {Identification of new anti-inflammatory agents based on nitrosporeusine natural products of marine origin}, journal = {European Journal of Medicinal Chemistry}, volume = {135}, year = {2017}, month = {JUL}, pages = {89-109}, type = {Article}, abstract = {Nitrosporeusines A and B are two recently isolated marine natural products with novel skeleton and exceptional biological profile. Interesting antiviral activity of nitrosporeusines and promising potential in curing various diseases, evident from positive data from various animal models, led us to investigate their anti-inflammatory potential. Accordingly, we planned and synthesized nitrosporeusines A and B in racemic as well as enantiopure forms. The natural product synthesis was followed by preparation of several analogues, and all the synthesized compounds were evaluated for in vitro and in vivo anti-inflammatory potential. Among them, compounds 25, 29 and 40 significantly reduced levels of nitric oxide (NO), reactive oxygen species (ROS) and pro-inflammatory cytokines. In addition, these compounds suppressed several pro-inflammatory mediators including inducible nitric oxide synthase (iNOS), cyclooxygenase-2 (COX-2), nuclear factor-kappa B (NF -kappa B), and thereby can be emerged as potent anti-inflammatory compounds. Furthermore, all possible isomers of lead compound 25 were synthesized, characterized and profiled in same set of assays and found that one of the enantiomer (-)-25a was superior among them. (C) 2017 Elsevier Masson SAS. All rights reserved.}, doi = {10.1016/j.ejmech.2017.04.015}, author = {Philkhana, Satish Chandra and Verma, Abhishek Kumar and Jachak, Gorakhnath R. and Hazra, Bibhabasu and Basu, Anirban and Reddy, D. Srinivasa} } @article {43925, title = {Impact of rare-earth metal oxide (Eu 2 O 3 ) on the electrochemical properties of a polypyrrole/CuO polymeric composite for supercapacitor applications}, journal = {RSC Advances}, volume = {7}, year = {2017}, month = {MAR}, pages = {20037-20048}, type = {Article}, abstract = {A ternary composite of polypyrrole/copper oxide/europium oxide (PPY/CuO/Eu2O3), synthesized via a facile in situ chemical oxidative polymerization method, exhibits the maximum specific capacitance of 320 F g$^{-}${\textonesuperior} at the current density of 1 A g$^{-}${\textonesuperior}. Incorporation of the rare-earth metal oxide Eu2O3 in the PPY/CuO matrix can promote charge transportation in the resulting ternary nanocomposite by enhancing the porosity. The interconnected mesoporous networks reduce the internal resistance and the charge transfer resistance (Rct) of the composite electrode material. Moreover, the incorporation of Eu2O3 in the PPY/CuO provides support to the fragile polymer backbone resulting in an excellent cycle stability and a markedly enhanced thermal stability. These together with the exhibition of an excellent coulombic efficiency demonstrates that incorporation of rare earth metal oxide can play a significant role in improving the performance of a polymeric composite opted as an electrode material for high-performance supercapacitor.}, doi = {10.1039/C7RA01438D}, author = {Majumder, Mandira and Choudhary, Ram Bilash and Thakur, Anukul. K. and Karbhal, Indrapal} } @article {43950, title = {Impact of science, technology and innovation on the economic and political power}, journal = {AI \& Society}, volume = {321}, year = {2017}, month = {MAY}, chapter = {243}, doi = {10.1007/s00146-015-0639-y}, author = {Mashelkar, Raghunath Anant} } @conference {45754, title = {Implementation of QbD for development of a downstream process for a therapeutic biosimilar}, booktitle = {253rd National Meeting of the American-Chemical-Society (ACS) on Advanced Materials, Technologies, Systems, and Processes}, year = {2017}, month = {APR }, publisher = {AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, organization = {AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, address = {San Francisco, CA}, author = {Rathore, Anurag and Bhambure, Rahul} } @article {43855, title = {Improved tolerance against helicoverpa armigera in transgenic tomato over-expressing multi-domain proteinase inhibitor gene from capsicum annuum}, journal = {Physiology and Molecular Biology of Plants}, volume = {23}, year = {2017}, month = {JUL}, pages = {597-604}, type = {Article}, abstract = {Plant proteinase inhibitors (PIs) are plant defense proteins and considered as potential candidates for engineering plant resistances against herbivores. Capsicum annuum proteinase inhibitor (CanPI7) is a multi-domain potato type II inhibitor (Pin-II) containing four inhibitory repeat domains (IRD), which target major classes of digestive enzymes in the gut of Helicoverpa armigera larvae. Stable integration and expression of the transgene in T1 transgenic generation, were confirmed by established molecular techniques. Protein extract of transgenic tomato lines showed increased inhibitory activity against H. armigera gut proteinases, supporting those domains of CanPI7 protein to be effective and active. When T1 generation plants were analyzed, they exhibited antibiosis effect against first instar larvae of H. armigera. Further, larvae fed on transgenic tomato leaves showed delayed growth relative to larvae fed on control plants, but did not change mortality rates significantly. Thus, better crop protection can be achieved in transgenic tomato by overexpression of multi-domain proteinase inhibitor CanPI7 gene against H. armigera larvae.}, doi = {10.1007/s12298-017-0456-5}, author = {Tanpure, Rahul S. and Barbole, Ranjit S. and Dawkar, Vishal V. and Waichal, Yashashree A. and Joshi, Rakesh S. and Giri, Ashok P. and Gupta, Vidya S.} } @article {44401, title = {In situ grown nickel nanoparticles in a calixarene nanoreactor on a graphene-MoS2 support for efficient water electrolysis}, journal = {Sustainable Energy \& Fuels}, volume = {1}, year = {2017}, month = {AUG}, pages = {1329-1338}, abstract = {Electrochemical production of hydrogen, facilitated in electrolysers, holds great promise for energy storage and solar fuel production. Catalysis of the oxygen evolution reaction (OER) is a bottleneck of this process. However, the sluggish OER kinetics and the utilization of precious metal catalysts are key obstacles in the broad deployment of this energy technology. We report the preparation and use of an inexpensive GrMoS(2)SC(8)Ni nanocomposite material as a highly effective OER catalyst in an alkaline electrolyte. Experimental investigations have shown that improvements can be realized in the catalytic performance of Ni metal if it is a component of the composite material. We propose an explanation for these enhancements based on a hydrogen acceptor concept. This concept comprises the stabilization of an *-OOH intermediate, which effectively lowers the potential needed for breaking bonds on the surface. Herein, an inexpensive immobilized SC8 layer was used as the nanoreactor to synthesize metallic Ni nanoparticles (NPs) through an in situ redox process. The process was applied to form immobilized NPs on flat and curved 2D surfaces. The outstanding OER performance of Ni NPs could be attributed to their large surface area, efficient mass and charge transport, and high structural stability arising from the unique SC8 cage structure, built on the GrMoS(2) substrate. The GrMoS(2)SC(8)Ni nanocomposite shows the highest activity, exhibiting a 214 mV overpotential at 10 mA cm(-2) (equivalent to 10\% efficiency of solarto-fuel conversion) and a Tafel slope of 31 mV dec(-1) in 1 M KOH solution. It further demonstrates high stability as there is no apparent OER activity loss (based on a chronoamperometry test) or particle aggregation (based on SEM image observation) after a 10 h anodization test. The facile preparation method and high efficiency and durability enable this electrocatalyst to be a promising candidate for future large-scale applications in water splitting. Thus, this work opens a new avenue toward the development of highly efficient, inexpensive OER catalysts.}, doi = {10.1039/c7se00190h}, author = {Waghmode, Babasaheb J. and Bhange, Siddheshwar N. and Unni, SreeKuttan M. and Patil, Kashinath R. and Malkhede, Dipalee D.} } @article {43820, title = {Increasing light coupling in a photovoltaic film by tuning nanoparticle shape with substrate surface energy}, journal = {Materials Research Express}, volume = {4}, year = {2017}, month = {AUG}, pages = {Article Number: 085022}, type = {Article}, abstract = {Tuning metal nanoparticle (MNP) contact angle on the surface it is formed can help maximise the useful optical coupling in photovoltaic films by localized surface plasmon (LSP) resonance-opening up the possibility of building improved photovoltaic cells. In this work experimental demonstration of optical absorption increase in copper phthalocyanine (CuPc) films by tuning silver MNP shape by changing its contact angles with substrate has been reported. Thin films of poly3,4 ethylenedioxythiophene: sodium dodecycl sulphate (PEDOT: SDS) with different surface energies were formed on indium tin oxide (ITO) coated glass by electro-deposition. Silver MNPs thermally evaporated directly on ozonised ITO as well as on the PEDOT: SDS films showed contact angles ranging from 60 degrees to 125 degrees. The CuPc layer was deposited on top of the MNPs. For the samples studied, best optical absorption in the CuPc layer was for a contact angle of 110 degrees.}, doi = {10.1088/2053-1591/aa8275}, author = {Kataria, Devika and Krishnamoorthy, Kothandam and Iyer, S. Sundar Kumar} } @article {44014, title = {Influence of carbon based supports on selectivity behavior of diols and propanol in Ru catalyzed glycerol hydrogenolysis}, journal = {Applied Catalysis B: Environmental}, volume = {204}, year = {2017}, month = {MAY}, chapter = {134-146}, abstract = {

Activated carbon (AC) and three graphite materials were studied as supports for Ru catalyzed glycerol hydrogenolysis to propanediols and 1-propanol. Structural characteristics of AC and graphite materials were found to greatly affect the reducibility and particle size of supported Ru and hence, the activity and product distribution in glycerol hydrogenolysis. XRD of graphite materials showed distinctly (002) plane having highly organized layered structure and the peak intensity decreased in the order of Ru/KS150 \> Ru/HSAG100 \> Ru/KS6 due to decrease in the graphite sheet thickness. In Raman, the intense D band in HSAG100 compared to that in KS6 and KS150 samples indicated its highly amorphous nature or mixed carbon hybridization. Glycerol conversion for Ru on AC was higher than that on graphite and among different graphites, it showed a descending activity order of Ru/KS6 \> Ru/HSAG100 \> Ru/KS150. The product distribution for AC and HSAG100 supported Ru was similar, giving 1-propanol (45\%) alongwith 1,2-propanediol (1,2-PDO) (37\%) and 1,3-propanediol (1,3-PDO) (9{\textendash}11\%). For graphite supports, availability of Ru although bigger in size (4{\textendash}5 nm), would be higher on the surface than in case of AC which formed deep hydrogenolysis products like 1-, 2- propanol, ethanol etc.

}, keywords = {activated carbon, Amorphous carbon, catalysis, Glycerol, Glycerol conversions, Glycerol hydrogenolysis, graphite composites, Graphite supports, Hydrogenolysis, Hydrolysis, layered structures, Particle size, Product distributions, Propanediols, Propanol, Selectivity behavior, Structural characteristics, Structural effect, Structural effects}, issn = {0926-3373}, doi = {10.1016/j.apcatb.2016.11.032}, author = {Mane, Rasika B. and Patil, S. and Shirai, Masayuki and Rayalu, Sadhana S. and Rode, Chandrashekhar V.} } @article {43946, title = {Influence of hyperglycemic conditions on self-association of the alzheimer{\textquoteright}s amyloid beta (a beta(1-42)) peptide}, journal = {ACS Omega}, volume = {2}, year = {2017}, month = {MAY}, chapter = {2134-3147}, abstract = {
Abstract Image

Clinical studies have identified a correlation between type-2 diabetes mellitus and cognitive decrements en route to the onset of Alzheimer{\textquoteright}s disease (AD). Recent studies have established that post-translational modifications of the amyloid β (Aβ) peptide occur under hyperglycemic conditions; particularly, the process of glycation exacerbates its neurotoxicity and accelerates AD progression. In view of the assertion that macromolecular crowding has an altering effect on protein self-assembly, it is crucial to characterize the effects of hyperglycemic conditions via crowding on Aβ self-assembly. Toward this purpose, fully atomistic molecular dynamics simulations were performed to study the effects of glucose crowding on Aβ dimerization, which is the smallest known neurotoxic species. The dimers formed in the glucose-crowded environment were found to have weaker associations as compared to that of those formed in water. Binding free energy calculations show that the reduced binding strength of the dimers can be mainly attributed to the overall weakening of the dispersion interactions correlated with substantial loss of interpeptide contacts in the hydrophobic patches of the Aβ units. Analysis to discern the differential solvation pattern in the glucose-crowded and pure water systems revealed that glucose molecules cluster around the protein, at a distance of 5{\textendash}7 {\r A}, which traps the water molecules in close association with the protein surface. This preferential exclusion of glucose molecules and resulting hydration of the Aβ peptides has a screening effect on the hydrophobic interactions, which in turn diminishes the binding strength of the resulting dimers. Our results imply that physical effects attributed to crowded hyperglycemic environments are incapable of solely promoting Aβ self-assembly, indicating that further mechanistic studies are required to provide insights into the self-assembly of post-translationally modified Aβ peptides, known to possess aggravated toxicity, under these conditions.

}, keywords = {Conformation; Drug discovery and Drug delivery systems; Free energy; Glycoproteins; Molecular association; Molecular dynamics simulation}, doi = {10.1021/acsomega.7b00018}, author = {Menon, Sneha and Sengupta, Neelanjana} } @article {43857, title = {Influence of preparation method on activity and stability of Ni catalysts supported on Gd doped ceria in dry reforming of methane}, journal = {Journal of CO2 Utilization}, volume = {20}, year = {2017}, month = {JUL}, pages = {357-367}, type = {Article}, abstract = {Nickel catalysts supported on Gd doped ceria (NGDC), with various Ni content, were prepared through different preparation routes and evaluated for dry reforming of methane (DRM). Their detailed characterization revealed that method of preparation plays an important role in Ni dispersion, with catalysts prepared through co-precipitation showing high Ni dispersion. The co-precipitated 12NGDC-cp catalyst with 12 wt\% NiO was found to be superior in terms of high CO2 and CH4 conversions compared to catalysts prepared through citrate gel or impregnation methods Even H-2 and CO yields are high on this catalyst, while it shows excellent durability with stable activity even after 100 h on-stream. Thermogravimetric analysis of spent catalyst showed presence of coke, with transmission electron microscopic studies pointing to the presence of Ni crystallites at the mouth of the carbon whiskers. These Ni crystallites appear to be still active for DRM reaction. Among the spent catalysts, the carbon formation was high on catalysts that have bigger Ni crystallites, with the catalysts prepared through impregnation and citrate gel methods having higher coke. Investigations also reveal that the conversion of active (amorphous) carbon into stable (graphitic) carbon depends on the Ni crystallite size, temperature and duration of the reaction. These studies demonstrate that Gd doped ceria is a good support for Ni, to obtain high DRM activity and very good on-stream stability provided the catalysts are prepared through an appropriate method.}, doi = {10.1016/j.jcou.2017.06.014}, author = {Gurav, Hanmant R. and Dama, Srikanth and Samuel, Violet and Chilukuri, Satyanarayana} } @article {43651, title = {Influence of thermocleavable functionality on organic field-effect transistor performance of small molecules}, journal = {Chemical Physics Letters}, volume = {678}, year = {2017}, month = {JUN}, pages = {139-145}, abstract = {Diketopyrrolopyrrole based donor-acceptor-donor conjugated small molecules using ethylene dioxythiophene as a donor was synthesized. Electron deficient diketopyrrolopyrrole unit was substituted with thermocleavable (tert-butyl acetate) side chains. The thermal treatment of the molecules at 160 degrees C eliminated the tert-butyl ester group results in the formation of corresponding acid. Optical and theoretical studies revealed that the molecules adopted a change in molecular arrangement after thermolysis. The conjugated small molecules possessed p-channel charge transport characteristics in organic field effect transistors. The charge carrier mobility was increased after thermolysis of tert-butyl ester group to 5.07 x 10(-5) cm(2)/Vs. (C) 2017 Elsevier B.V. All rights reserved.}, doi = {10.1016/j.cplett.2017.04.041}, author = {Mahale, Rajashree Y. and Dharmapurikar, Satej S. and Chini, Mrinmoy Kumar and Venugopalan, Vijay} } @article {43937, title = {Influences of functionalized nanoclays on morphology and mechanical properties of polyvinyl alcohol based composites by twin-screw extruder}, journal = {Polymer-Plastics Technology and Engineering}, volume = {56}, year = {2017}, month = {MAR}, type = {Article}, abstract = {Polyvinyl alcohol (PVA) based nanocomposites filled with different weight percentage of functionalized nanoclays were prepared by melt processing with a twin-screw extruder. The effective incorporation of amine modified bentonite nanoclays (AMB) in the PVA matrix leads to increase in thermal stability, stress-strain properties. The effect of addition of functionalized nanoclays in PVA matrix exhibits intercalated nanocomposite structure. The thermal decomposition (Td) temperature of the composites increases up to 30 {\textdegree}C, than pristine PVA. The morphology influences were studied by TEM. These clay nanocomposite films could be useful for wound dressing material and for enhancing the moisture absorbance properties.}, doi = {10.1080/03602559.2016.1236390}, author = {Rajeswari, B. and Malarvizhi, N. and Elumalai, Deenadayalan and Jaisankar, Sellamuthu N.} } @article {45668, title = {An innovative approach to enhance methane hydrate formation kinetics with leucine for energy storage application}, journal = {Applied Energy}, volume = {188}, year = {2017}, month = {FEB}, pages = {190-199}, type = {Article}, abstract = {Natural gas storage in dathrate hydrates or solidified natural gas (SNG) offers the safest, cleanest and the most compact mode of storage aided by the relative ease in natural gas (NG) recovery with minimal cost compared to known conventional methods of NG storage. The stochastic nature of hydrate nucleation and the slow kinetics of hydrate growth are major challenges that needs to be addressed on the SNG production side. A deterministic and fast nucleation coupled with rapid crystallization kinetics would empower this beneficial technology for commercial application. We propose a hybrid combinatorial approach of methane hydrate formation utilizing the beneficial aspect of environmentally benign amino acid (leucine) as a kinetic promoter by combining stirred and unstirred reactor operation. This hybrid approach is simple, can easily be implemented and scaled-up to develop an economical SNG technology for efficient storage of natural gas on a large scale. Added benefits include the minimal energy requirement during hydrate growth resulting in overall cost reduction for SNG technology. }, doi = {10.1016/j.apenergy.2016.12.002}, author = {Veluswamy, H. P. and Kumar, A. and Kumar, R. and Linga, P.} } @inbook {45809, title = {Insertion or ziegler-natta polymerization of olefins: science and technology}, booktitle = {Metal-catalyzed polymerization: fundamentals to applications}, year = {2017}, pages = {31-116}, publisher = {CRC Press}, organization = {CRC Press}, abstract = {

One of the most disruptive discoveries of twentieth century has been metal-catalyzed polymerization of ethylene to polyethylene by Prof. Karl Ziegler from the Max Plank Institut Fuer Kohlenforschung, Mulheim, Germany. This discovery marked the beginning of an era, which revolutionized the field of chemistry, in particular, the field of polymer chemistry in many aspects and saw an avalanche of patents and publications. Unlike typical academic discoveries, this invention did not stop at the academic labs, but led to the development of a large-scale process that produces about 180 million tons of polyolefins (annually) today. 1 But the very obvious question that comes to our mind is what prompted Prof. Ziegler to react ethylene with the two components (that we will discuss later in this chapter)? It was not an overnight realization, but instead, it was rational analysis of a serendipitous observation and systematic experimentation by Prof. Ziegler.

}, isbn = {978-149876758-3}, issn = {978-149876757-6}, doi = {10.1201/b19905}, author = {Chikkali, S. H. and Patel, K., and Netalkar, S.} } @article {44115, title = {Insights in the diffusion controlled interfacial flow synthesis of Au nanostructures in a microfluidic system}, journal = {Langmuir}, volume = {33}, year = {2017}, month = {DEC}, pages = {14315-14324}, type = {Article}, abstract = {Continuous segmented flow interfacial synthesis of Au nanostructures is demonstrated in a microchannel reactor. This study brings new insights into the growth of nanostructures at continuous interfaces. The size as well as the shape of the nanostructures showed significant dependence on the reactant concentrations, reaction time, temperature, and surface tension, which actually controlled the interfacial mass transfer. The microchannel reactor assisted in achieving a high interfacial area, as well as uniformity in mass transfer effects. Hexagonal nanostructures were seen to be formed in synthesis times as short as 10 min. The wettability of the channel showed significant effect on the particle size as well as the actual shape. The hydrophobic channel yielded hexagonal structures of relatively smaller size than the hydrophilic microchannel, which yielded sharp hexagonal bipyramidal particles (diagonal distance of 30 nm). The evolution of particle size and shape for the case of hydrophilic microchannel is also shown as a function of the residence time. The interfacial synthesis approach based on a stable segmented flow promoted an excellent control on the reaction extent, reduction in axial dispersion as well as the particle size distribution.}, doi = {10.1021/acs.langmuir.7b03277}, author = {Kulkarni, Amol A. and Cabeza, Victor Sebastian} } @article {43821, title = {Integrative machine learning strategy for improved prediction of essential genes in Escherichia coli metabolism using flux-coupled features}, journal = {Molecular Biosystems}, volume = {13}, year = {2017}, month = {AUG}, pages = {1584-1596}, type = {Article}, abstract = {Prediction of essential genes helps to identify a minimal set of genes that are absolutely required for the appropriate functioning and survival of a cell. The available machine learning techniques for essential gene prediction have inherent problems, like imbalanced provision of training datasets, biased choice of the best model for a given balanced dataset, choice of a complex machine learning algorithm, and data-based automated selection of biologically relevant features for classification. Here, we propose a simple support vector machine-based learning strategy for the prediction of essential genes in Escherichia coli K-12 MG1655 metabolism that integrates a non-conventional combination of an appropriate sample balanced training set, a unique organism-specific genotype, phenotype attributes that characterize essential genes, and optimal parameters of the learning algorithm to generate the best machine learning model (the model with the highest accuracy among all the models trained for different sample training sets). For the first time, we also introduce flux-coupled metabolic subnetwork-based features for enhancing the classification performance. Our strategy proves to be superior as compared to previous SVM-based strategies in obtaining a biologically relevant classification of genes with high sensitivity and specificity. This methodology was also trained with datasets of other recent supervised classification techniques for essential gene classification and tested using reported test datasets. The testing accuracy was always high as compared to the known techniques, proving that our method outperforms known methods. Observations from our study indicate that essential genes are conserved among homologous bacterial species, demonstrate high codon usage bias, GC content and gene expression, and predominantly possess a tendency to form physiological flux modules in metabolism.}, doi = {10.1039/c7mb00234c}, author = {Nandi, Sutanu and Subramanian, Abhishek and Sarkar, Ram Rup} } @article {43891, title = {Intensification of extraction of curcumin from Curcuma amada using ultrasound assisted approach: Effect of different operating parameters}, journal = {Ultrasonic Sonochemistry}, volume = {38}, year = {2017}, month = {SEP}, chapter = {437-445}, abstract = {

Curcumin, a dietary phytochemical, has been extracted from rhizomes of Curcuma amada using ultrasound assisted extraction (UAE) and the results compared with the conventional extraction approach to establish the process intensification benefits. The effect of operating parameters such as type of solvent, extraction time, extraction temperature, solid to solvent ratio, particle size and ultrasonic power on the extraction yield have been investigated in details for the approach UAE. The maximum extraction yield as 72\% was obtained in 1 h under optimized conditions of 35 degrees C temperature, solid to solvent ratio of 1:25, particle size of 0.09 mm, ultrasonic power of 250 W and ultrasound frequency of 22 kHz with ethanol as the solvent. The obtained yield was significantly higher as compared to the batch extraction where only about 62\% yield was achieved in 8 h of treatment. Peleg{\textquoteright}s model was used to describe the kinetics of UAE and the model showed a good agreement with the experimental results. Overall, ultrasound has been established to be a green process for extraction of curcumin with benefits of reduction in time as compared to batch extraction and the operating temperature as compared to Soxhlet extraction.

}, keywords = {Acrylamide, Cavitation, Curcumin Extraction, Design, Enhancement, Functionalized Silica, kinetics, Microwave, Nanoparticles, Natural-products, Optimization, Phenolic-compounds, Process Intensification, Solid-liquid Extraction, Ultrasound}, issn = {1350-4177}, doi = {10.1016/j.ultsonch.2017.03.040}, author = {Shirsath, S. R. and Sable, S. S. and Gaikwad, S. G. and Sonawane, S. H. and Saini, D. R. and Gogate, P. R.} } @article {43777, title = {Interaction energy driven biased sampling technique: a faster route to ionization spectra in condensed phase}, journal = {Journal of Computational Chemistry}, volume = {38}, year = {2017}, month = {OCT}, pages = {2248-2257}, abstract = {We introduce a computationally efficient approach for calculating spectroscopic properties, such as ionization energies (IEs) in the condensed phase. Discrete quantum mechanical/molecular mechanical (QM/MM) approaches for spectroscopic properties in a dynamic system, such as aqueous solution, need a large sample space to obtain converged estimates, especially for the cases where particle (electron) number is not conserved, such as IEs or electron affinities (EAs). We devise a biased sampling technique based on an approximate estimate of interaction energy between the solute and solvent, that accelerates the convergence and therefore, reduces the computational cost significantly. The approximate interaction energy also provides a good measure of the spectral width of the chromophores in the condensed phase. This technique has been tested and benchmarked for (i) phenol, (ii) HBDI anion (hydroxybenzylidene dimethyl imidazolinone), and (iii) thymine in water. (c) 2017 Wiley Periodicals, Inc.}, doi = {10.1002/jcc.24875}, author = {Bose, Samik and Ghosh, Debashree} } @inbook {45812, title = {Interaction of membrane cholesterol with GPCRs: implications in receptor oligomerization}, booktitle = {Receptors}, volume = {33}, year = {2017}, pages = {415-429}, publisher = {Humana Press Inc.}, organization = {Humana Press Inc.}, address = {New York}, abstract = {

G protein-coupled receptors (GPCRs) are the largest family of proteins involved in signal transduction across cell membranes, and represent major drug targets in all clinical areas. Oligomerization of GPCRs and its implications in drug discovery constitute an exciting area in contemporary biology. In this review, we have highlighted the role of membrane cholesterol and the actin cytoskeleton in GPCR oligomerization, using a combined approach of homo-FRET and coarse-grain molecular dynamics simulations. In the process, we have highlighted experimental and computational methods that have been successful in analyzing different facets of GPCR association. Analysis of photobleaching homo-FRET data provided novel information about the presence of receptor oligomers under varying conditions. Molecular dynamics simulations have helped to pinpoint transmembrane helices that are involved in forming the receptor dimer interface, and this appears to be dependent on membrane cholesterol content. This gives rise to the exciting and challenging possibility of age and tissue dependence of drug efficacy. We envision that GPCR oligomerization could be a game changer in future drug discovery.

}, doi = {10.1007/978-3-319-60174-8_16}, author = {Sengupta, D. and Kumar, G. A. and Chattopadhyay, A.} } @article {44121, title = {Interfacial-active polymer nanoparticles, their assemblies, and SERS application}, journal = {Macromolecular Chemistry and Physics}, volume = {218}, year = {2017}, month = {DEC}, pages = {Article Number: 1700261}, type = {Article}, abstract = {In this work, surface-active polymer nanoparticles as well as polymer-polymer and polymer-metal nanoassembly particles are synthesized, and different parameters such as their size, morphologies, and assembling strength are studied. Nanoassembly particles are attractive because of the coupled properties with a large surface to volume ratio. A key challenge is to produce the core-shell polymer nanoparticles via single-step processes. To address this concern, here, microfluidics approach and precise interfacial reaction strategies are used, and hence different types of surface layered polymer nanoparticles are obtained in one-step processes. An inner core material is hydrophobic, whereas a hydrophilic surface layer (in situ formed during the polymerization process) swells in the aqueous environment. Moreover, three different reaction setups (batch, flow, and in situ) are applied in order to architect the nanoassembling hierarchical structures via layer-by-layer strategy. On the other side, polymer-metal nanoassembly particles as well as metal catalyzed metal deposited four layered nanoassembly particles of tuned size and compositions are produced. It is shown that these particles can be used as nanosensor particles for surface-enhanced Raman spectroscopy.}, doi = {10.1002/macp.201700261}, author = {Visaveliya, Nikunjkumar R. and Li, Xiang and Knauer, Andrea and Prasad, Bhagavatula L. V. and Kohler, Johann Michael} } @article {44178, title = {Interplay between pi-bridges and positions of branched alkyl groups of unsymmetrical D-A-D-pi-A squaraines in dye-sensitized solar cells: mode of dye anchoring and the charge transfer process at the TiO2/Dye/electrolyte interface}, journal = {ACS Applied Materials \& Interfaces}, volume = {9}, year = {2017}, month = {SEP}, pages = {32698-32712}, type = {Article}, abstract = {

Far-red-absorbing squaraines possessing high molar absorptivity (\>10(5) M-1 cm(-1)) are being attracted as high-efficiency chromophores in dye-sensitized solar cells (DSSCs). A series of donor acceptor -donor-pi spacer-acceptor (D-A-D-pi-A) unsymmetrical squaraines, PSQ1-5, with indoline donor and squaric/cyanoacetic acid acceptor units, were designed for sensitized solar cells. For extending the absorption toward the near-infrared region (NIR) and controlling the orientation on the TiO2 surface, benzene (PSQ1 and PSQ2) and thiophene (PSQ3-5) 7r-spacers and out-of-plane branched alkyl groups at the indoline that are away (PSQ1, PSQ3, and PSQS) or near (PSQ2 and PSQ4) the anchoring group, respectively, were introduced. Dynamic aggregation tendency of PSQ1 and PSQ3 than that of their isomers systematically modulates the orientation on the TiO2 surface, which in turn enhances photovoltaic performance. Absorptance on a thin transparent TiO2 film shows a visible-to-NIR response with an onset around 800 nm for PSQ3-5. Although there is resemblance in electrochemical redox levels, their high injection efficiency and recombination resistance differentiated impact on the way of anchoring and the dihedral angle between D-A-D units and g-spacers. DSSCs sensitized with PSQS achieved a PCE of 8.15\% under simulated AM 1.5G illumination (100 mW cm(-2)), with the current density (j) and open-circuit voltage (Voc) of 19.73 mA cm(-2) and 630 mV, respectively. A clear comparison of the incident-photon-to-current conversion efficiency versus the light-harvesting efficiency correlates the structure-property relationship with J obtained for PSQ dyes. Electrochemical impedance spectroscopy was carried out to examine the TiO2/dye/electrolyte interface for further confirmation of the enhanced PCE of top-se-alkylated PSQS over that of other dyes.

}, keywords = {D-A-D-pi-A framework, dye-sensitized solar cell, H- and J-type aggregation, orientation of dyes, static/dynamic aggregates, unsymmetrical squaraine}, issn = {1944-8244}, doi = {10.1021/acsami.7b08346}, author = {Punitharasu, Vellimalai and Kavungathodi, Munavvar Fairoos Mele and Nithyanandhan, Jayaraj} } @article {43741, title = {Interplaying anions in a supramolecular metallohydrogel to form metal organic frameworks}, journal = {Chemical Communications}, volume = {53}, year = {2017}, month = {APR}, pages = {3705-3708}, type = {Article}, abstract = {The remarkable effect of anions on the transition from supramolecular gels to crystalline phases has been described. An amino acid-based metallohydrogel was transformed into different metal-organic frameworks through the selective picking of anions. The metallohydrogel and the resulting metal-organic frameworks (MOFs) were thoroughly characterized. The results demonstrated controlled access over the binding of a particular anion to selectively form a particular MOF.}, doi = {10.1039/c7cc00539c}, author = {Karak, Suvendu and Kumar, Sushil and Bera, Saibal and Diaz Diaz, David and Banerjee, Subhrashis and Vanka, Kumar and Banerjee, Rahul} } @article {43840, title = {Interrupting base-mediated benzofuran ring transformation with michael acceptors}, journal = {Journal of Organic Chemistry}, volume = {82}, year = {2017}, month = {SEP}, pages = {9816-9823}, type = {Article}, abstract = {

A simple two-stage approach for the synthesis of 3-(2-arylbenzofuran-3-yl)propanoates and propanamides has been developed employing simple acrylates and acrylamides and readily available 3-aroylbenzofurans. The key step of this process involves a base-mediated ring opening of the 3-aroylbenzofurans and subsequent Michael addition of the resulting 1,3-dicarbonyl intermediate with acrylate/acrylamide, followed by the deformylation in one-pot. The resulting products undergo an acid-mediated dehydrative cyclization to arrive at these targets.

}, keywords = {Acyl Benzylic Bromides, Beta-Ketoaldehydes, Efficient Synthesis, Ortho-Hydroxybenzyl Ketones, Phenols, Position, Precursors, Sur Le Benzofuranne, Transposition}, issn = {0022-3263}, doi = {10.1021/acs.joc.7b01267}, author = {Srinivas, Kolluru and Sharma, Rashmi and Ramana, Chepuri V.} } @article {43797, title = {Intramolecular ipso-arylative cyclization of aryl-alkynoates and N-arylpropiolamides with aryldiazonium salts through merged gold/visible light photoredox catalysis}, journal = {Chemical Communications}, volume = {53}, year = {2017}, month = {AUG}, pages = {9081-9084}, type = {Article}, abstract = {A visible-light-promoted merged gold/photoredox catalyzed ipsoarylative cyclization has been reported. For instance, the reaction of aryl-alkynoates and N-arylpropiolamides with aryldiazonium salts in the presence of catalytic amounts of [(4-OCH3)C6H4](3)PAuCl and Ru(bpy)(3)(PF6)(2) under irradiation using a 32WCFL bulb gave arylated spirocarbocycles in moderate to good yields.}, doi = {10.1039/c7cc04010e}, author = {Bansode, Avinash H. and Shaikh, Samir R. and Gonnade, Rajesh G. and Patil, Nitin T.} } @article {44112, title = {Introducing the bipolar solvent media using the aqueous mixtures of amino acid anion-based ionic liquids}, journal = {Journal of Physical Chemistry B}, volume = {121}, year = {2017}, month = {DEC}, pages = {11367-11375}, type = {Article}, abstract = {To carry out a chemical reaction between the reactants with largely different polarities, it becomes important to have a reaction medium that possesses both the polar and nonpolar solvation environments. In an attempt to explore the reaction media with such unique polarity properties, the present study provides a thorough understanding of the bipolar solvent media using the aqueous mixtures of amino acid anion-based ionic liquids. The highly polar behavior of the binary mixtures used in the study has been ascribed to the pure ionic liquid state. However, the less polar solvation shells have been attributed to the presence of a neutral form of the anions. Addition of water in the amino acid anion-based ionic liquids causes the protonation of a certain fraction of the anions of the ionic liquids, resulting into the formation of a less polar nonionic protonated form along with the highly polar natural anionic form. This results into the formation of two solvation spheres with different polarities, which can be seen very clearly from the presence of two absorption bands (lower wavelength absorption band and higher wavelength absorption band) in the UV-vis absorption spectrum of Reichardt{\textquoteright}s E-T(30) dye and two emission bands (lower wavelength emission band and higher wavelength emission band) in the fluorescence emission spectrum of C481 dye. The values of the E-T(N) polarity parameter corresponding to the two solvation shells having different polarities have been calculated from the deconvoluted absorption spectra of the Reichardt{\textquoteright}s E-T(30) and were analyzed in three amino acid anion-based ionic liquids. Generation of the neutral form of anions in the aqueous mixtures formed via a protonation transfer reaction has been confirmed by the H-1 NMR spectroscopy and UV-vis absorption spectrum of 18DHAQ dye. The study also establishes that the Reichardt{\textquoteright}s E-T(30) dye can be used as a valid polarity probe to study the solvatochromic behavior of the binary mixtures of amino acid-based ionic liquids.}, doi = {10.1021/acs.jpcb.7b08240}, author = {Beniwal, Vijay and Kumar, Anil} } @inbook {45813, title = {Introduction to organometallics}, booktitle = {Metal-catalyzed polymerization: fundamentals to applications}, year = {2017}, pages = {1-30}, publisher = {CRC Press}, organization = {CRC Press}, chapter = {Introduction to organometallics}, abstract = {

Polymers are gigantic macromolecules that are constructed by linking together a large number of smaller molecules called monomers through the process of polymerization. Polymer chemistry has evolved from a primitive, pragmatic discipline in the early 1920s to a well-established academic course today. The early efforts by Hermann Staudinger laid the foundation of rational polymer science and today it is nearly well understood as any other contemporary science. The fundamentals of chemistry and physics of polymers are detailed in many text books and we refer the reader to dedicated main stream polymer science books. 1 Nevertheless, the subject is forging ahead and is conquering new territories, and understanding of these new frontiers is equally important.

}, doi = {10.1201/b19905}, author = {Chikkali, S.H. and Netalkar, S.} } @article {43942, title = {Investigation into the taxonomy of {\textquotedblleft} B. aminovorans{\textquotedblright} and its reclassification to the genus Domibacillus as Domibacillus aminovorans sp. nov.}, journal = {Systematic and Applied Microbiology}, volume = {40 }, year = {2017}, month = {AUG}, pages = {458-467}, type = {Article}, abstract = {The species "Bacillus aminovorans" was categorized as species Incertae Sedis meaning taxa with uncertain taxonomic position because of insufficient description of phenotypic properties and lack of understanding of its phylogenetic relationship (Claus and Berkeley [5]). In this study two strains "B. aminovorans" DSM 1314T and DSM 4337 were phenotypically and phylogenomically analyzed. The strains are Gram-staining-positive, spore forming rods and unable to utilize/ferment most of the sugars tested except glucose. The major fatty acids are anteiso-C15:0 and iso-C15:0. The major polar lipids are diphosphatidylglycerol, phosphatidylglycerol and an aminophosphoglycolipid. The cell wall peptidoglycan is of A1γ type with meso-Dpm as the diamino acid. The menaquinone type present is MK-6. The G+C content of the genomic DNA of the type strain is 40.8mol\%. These characteristics were found to be in line with description of the genus Domibacillus. Moreover phylogenetic analysis based on 16S rRNA gene sequence retrieved "B. aminovorans" within the genus Domibacillus with D. antri XD 80T as the closest relative. Additionally genome sequencing of the strains and their comparison with whole genome sequences of other Domibacillus spp. confirmed their distinctiveness and separate species status within the genus based on parameters of genome to genome distance calculator (GGDC) and average nucleotide identity (ANI) values. Therefore a novel species Domibacillus aminovorans sp. nov. (DSM 1314T =LMG 16796T) is proposed.}, keywords = {16S rRNA, Domibacillus aminovorans, MALDI-TOF, {\textquoteleft}{\textquoteleft}Bacillus aminovorans{\textquoteright}{\textquoteright}}, issn = {0723-2020}, doi = {10.1016/j.syapm.2017.07.003}, author = {Verma, Ashish and Ojha, Anup Kumar and Pal, Yash and Kumari, Parveen and Schumann, Peter and Gruber-Vodicka, Harald and Dastager, Syed Gulam and Natarajan, Ramesh Kumar and Mayilraj, Shanmugam and Krishnamurthi, Srinivasan} } @article {43459, title = {Investigation of the biocompatibility and cytotoxicity associated with ROP initiator and its role in bulk polymerization of L-lactide}, journal = {Polymer}, volume = {111}, year = {2017}, month = {FEB}, pages = {244-251}, abstract = {Poly (L-lactide) (PLLA) is one of the most attractive polymers for use in biomedical applications. In such applications it is necessary to reduce the use of toxic chemicals and catalysts used in PLLA synthesis, to minimize any adverse effects. In view of this, we have performed ring opening polymerization (ROP) of Llactide (LA) using biocompatible initiator, namely, Zinc L-Proline (ZnP) in bulk. High molecular weight PLLA (Mw up to 1.45 x 10(5) Da) was obtained using the ZnP complex. The ZnP complex is safe, easy to prepare, store and handle. H-1 and C-13 NMR spectra of PLLA were used to determine the extent of monomer conversion and stereo sequence respectively. Differential Scanning Calorimetry (DSC) and Size Exclusion Chromatography (SEC) were used to determine thermal properties, Mn, Mw and polydispersity index respectively. The mechanism of ROP of LA in the presence of ZnP was studied using Density Functional Theory (DFf) which was in good agreement with results from H-1 NMR and Matrix-Assisted Laser Desorption/Ionization Spectrometry (MALDI-TOF). Biocompatibility/non toxicity of PLLA prepared using ZnP was studied in-vitro using MTT assay by examining the proliferation rate of mouse myoblast C2C12 cell line. Escherichia coli and Staphylococcus aureus were used for the study of antibacterial activity of PLLA. (C) 2017 Elsevier Ltd. All rights reserved.}, doi = {10.1016/j.polymer.2017.01.058}, author = {Parwe, Sharad P. and Warkad, Shrikant D. and Mane, Manoj V. and Shedage, Pranita S. and Garnaik, Baijayantimala} } @article {45679, title = {Ionic hydrogenation-directed stereoselective construction of C-20(H) stereogenic center in steroid side chains: Scope and limitations}, journal = {Tetrahedron}, volume = {73 }, year = {2017}, month = {APR}, pages = {2396-2414}, type = {Article}, abstract = {Stereoselective synthesis of steroidal C-20 tertiary alcohols with n-butyl, vinyl, furyl, thienyl, thiazolyl, aryl and pyridyl side chains via Grignard reaction or organolithium reagents have been realized starting from readily available 16-dehydropregnenolone acetate. The ionic hydrogenation of steroidal C-20 tertiary alcohols having furyl, methylfuryl, thienyl, phenyl and 4-methoxyphenyl side chains, resulted into the deoxygenated product with C-20 natural configuration in excellent yields. However, the alkyl, thiazolyl and pyridyl incorporated steroidal C-20 tertiary alcohols were failed under the same reaction condition. The scope of ionic hydrogenation is further highlighted through the stereoselective reduction of steroidal C-20,21-ene compounds with furyl, thienyl and 4-methoxyphenyl side chains gave the saturated compounds with C-20 natural configuration}, doi = {10.1016/j.tet.2017.03.029}, author = {Shingate, Bapurao B. and Hazra, Braja G.} } @article {43847, title = {Ionic strength-dependent changes in tentacular ion exchangers with variable ligand density. II. functional properties}, journal = {Journal of Chromatography A}, volume = {1506}, year = {2017}, month = {JUL}, pages = {55-64}, type = {Article}, abstract = {The effect of ligand density was studied on protein adsorption and transport behavior in tentacular cation-exchange sorbents at different ionic strengths. Results were obtained for lysozyme, lactoferrin and a monoclonal antibody (mAb) in order to examine the effects of protein size and charge. The combination of ligand density and ionic strength results in extensive variability of the static and dynamic binding capacities, transport rate and binding affinity of the proteins. Uptake and elution experiments were performed to quantify the transport behavior of selected proteins, specifically to estimate intraparticle protein diffusivities. The observed trend of decreasing uptake diffusivities with an increase in ligand density was correlated to structural properties of the ligand-density variants, particularly the accessible porosity. Increasing the ionic strength of the equilibration buffer led to enhanced mass transfer during uptake, independent of the transport model used, and specifically for larger proteins like lactoferrin and mAb, the most significant effects were evident in the sorbent of the highest ligand density. For lysozyme, higher ligand density leads to higher static and dynamic binding capacities whereas for lactoferrin and the mAb, the binding capacity is a complex function of accessible porosity due to ionic strength-dependent changes. Ligand density has a less pronounced effect on the elution rate, presumably due to ionic strength dependent changes in the pore architecture of the sorbents. (C) 2017 Elsevier B.V. All rights reserved.}, doi = {10.1016/j.chroma.2017.05.021}, author = {Shambure, Rahul and Angelo, James M. and Gillespie, Christopher M. and Phillips, Michael and Graalfs, Heiner and Lenhoff, Abraham M.} } @article {43461, title = {Iron complex catalyzed selective C-H bond oxidation with broad substrate scope}, journal = {Organic Letters}, volume = {19}, year = {2017}, month = {FEB}, pages = {746-749}, abstract = {

The use of a peroxidase-mimicking Fe complex has been reported on the basis of the biuret-modified TAML macrocyclic ligand {\textquoteright}framework (Fe-bTAML) as a catalyst to perform selective oxidation of unactivated 3 degrees C-H bonds and activated 2 degrees C-H bonds with low catalyst loading (1 mol \%) and high product yield (excellent mass balance) under near neutral conditions and broad substrate scope (18 substrates which includes arenes, heteroaromatics, and polar functional groups). Aliphatic C-H oxidation of 3 and 2 sites of complex substrates was achieved with predictable selectivity using steric, electronic, and stereoelectronic rules that govern site selectivity, which included oxidation of (+)-artemisinin to (+)-10 beta-hydroxyartemisinin. Mechanistic studies indicate Fe-V(O) to be the active oxidant during these reactions.

}, doi = {10.1021/acs.orglett.6b03359}, author = {Jana, Sandipan and Ghosh, Munmun and Ambule, Mayur and Sen Gupta, Sayam} } @article {44402, title = {Iron-based nanocatalyst for the acceptorless dehydrogenation reactions}, journal = {Nature Communications}, volume = {8}, year = {2017}, month = {DEC}, pages = {Article Number: 2147}, abstract = {Development of sustainable catalytic systems for fundamentally important synthetic transformations and energy storage applications is an intellectually stimulating challenge. Catalytic dehydrogenation of feedstock chemicals, such as alcohols and amines to value-added products with the concomitant generation of dihydrogen is of much interest in the context of hydrogen economy and is an effective alternative to the classical oxidation reactions. Despite a number of homogeneous catalysts being identified for the acceptorless dehydrogenation, the use of high price and limited availability of precious metals and poor recovery of the catalyst have spurred interest in catalysis with more earth-abundant alternatives, especially iron. However, no report has described a reusable iron-based heterogeneous catalyst for oxidant-free and acceptorless dehydrogenation reactions. Here we replace expensive noble metal catalysts with an inexpensive, benign, and sustainable nanoscale iron catalyst for the efficient acceptorless dehydrogenation of N-heterocycles and alcohols with liberation of hydrogen gas.}, doi = {10.1038/s41467-017-01603-3}, author = {Jaiswal, Garima and Landge, Vinod G. and Jagadeesan, Dinesh and Balaraman, Ekambaram} } @article {43276, title = {Iron-carbon nanohybrid particles as environmentally benign electrode for supercapacitor}, journal = {Journal of Solid State Electrochemistry }, volume = {21}, year = {2017}, month = {FEB}, pages = {1665-1674}, type = {Article}, abstract = {

In this work, we report the synthesis and electrode applications of iron-carbon nanohybrid particles prepared by carbonization of a nanocomposite of FeOOH nanoneedles and melamine-formaldehyde resin. The chemical composition and microstructure of the material have been characterized using ICP-AES, FT-IR, XRD, FESEM, TEM and XPS. The supercapacitor properties of the MF-Fe-C are studied in detail. A thorough comparison of the supercapacitor performances of MF-Fe-C and bare MF-C has been carried out through detailed electrochemical characterisations employing both two and three-electrode techniques. The nanohybrid showed an enhanced energy density of 127.75 WhKg$^{-}${\textonesuperior}, specific capacitance of \~{}408 F g$^{-}${\textonesuperior} at 1 mVs$^{-}${\textonesuperior} scan rate, and excellent cyclic stability even after 1000 charge-discharge cycles, making it an intriguing material for high energy density supercapacitor devices.

}, doi = {10.1007/s10008-017-3537-z}, author = {Ratha, Satyajit and Vernekar, Dnyanesh and Sivaneri, Kavin and Jagadeesan, Dinesh and Rout, Chandra Sekhar} } @article {43811, title = {Iron-catalyzed dehydrogenation reactions and their applications in sustainable energy and catalysis}, journal = {Catalysis Science \& Technology}, volume = {7}, year = {2017}, month = {AUG}, pages = {3177-3195}, type = {Article}, abstract = {Inspired by nature, chemists have designed new catalysts in the pursuit of selective bond activation and chemical transformations. Emergent biological systems often use earth-abundant first-row transition elements as catalytically active sites to facilitate specific and highly selective chemical processes. The design of a new catalytic system based on abundant and inexpensive catalysts, particularly the iron-based catalysts, for fundamentally significant synthetic transformations under environmentally benign conditions is an important paradigm in chemical synthesis. In recent times, iron-based catalytic systems have shown unprecedented reactivity in the acceptorless dehydrogenation reactions of feedstock chemicals, with the liberation of molecular hydrogen as the by-product, and have enabled greener chemical synthetic methods and alternative energy storage systems. Indeed, it has been demonstrated that the proper design of iron catalysts by judiciously choosing ligands, can aid in the development of new sustainable energy storage systems and catalysis. This tutorial review focuses on the recent development of iron-based dehydrogenation reactions of fundamentally important feedstock, as a route to sustainable chemical synthesis and energy storage applications. The emerging area of the iron-based dehydrogenation strategy provides an opportunity to make industrially applicable, cost-effective and environmentally benign catalytic systems.}, doi = {10.1039/c7cy00879a}, author = {Balaraman, Ekambaram and Nandakumar, Avanashiappan and Jaiswal, Garima and Sahoo, Manoj K.} } @article {44036, title = {Isobaric vapor-liquid equilibrium data for the binary systems of dimethyl carbonate with xylene isomers at 93.13 kPa}, journal = {Journal of Chemical and Engineering Data}, volume = {62}, year = {2017}, month = {AUG}, pages = {2436-2442}, type = {Journal Article}, abstract = {Isobaric binary vapor-liquid equilibrium (VLE) data for dimethyl carbonate with xylene isomers (p-xylene, m-xylene, o-xylene, and ethylbenzene) were measured at the local atmospheric pressure of 93.13 kPa by using a dynamic recirculation still. The experimental VLE data were tested and found to be thermodynamically consistent by Herington and Van Ness consistency test. The experimental VLE data were correlated using the Wilson, NRTL, and UNIQUAC activity coefficient models and binary interactions parameters were estimated using a suitable objective function. The absolute mean deviation between the experimental and the model predicted values of vapor phase composition and total pressure was well within acceptable limits. No azeotrope was observed in any of the binary pairs and appeared to be easy for separation using conventional distillation method. }, keywords = {Atmospheric Pressure, binary mixture, Distillation, Xylene}, doi = {10.1021/acs.jced.7b00372}, author = {Yadav, S.S.}, editor = {Mali, N. A.} } @article {43660, title = {Isolation and characterization of 9-lipoxygenase and epoxide hydrolase 2 genes: insight into lactone biosynthesis in mango fruit (Mangifera indica L.)}, journal = {Phytochemistry}, volume = {138}, year = {2017}, month = {JUN}, pages = {65-75}, abstract = {Uniqueness and diversity of mango flavour across various cultivars are well known. Among various flavour metabolites lactones form an important class of aroma volatiles in certain mango varieties due to their ripening specific appearance and lower odour detection threshold. In spite of their biological and biochemical importance, lactone biosynthetic pathway in plants remains elusive. Present study encompasses quantitative real-time analysis of 9-lipoxygenase (Mi9LOX), epoxide hydrolase 2 (MiEH2), peroxygenase, hydroperoxide lyase and acyl-CoA-oxidase genes during various developmental and ripening stages in fruit of Alphonso, Paid and Kent cultivars with high, low and no lactone content and explains their variable lactone content. Study also covers isolation, recombinant protein characterization and transient over-expression of Mi9LOX and MiEH2 genes in mango fruits. Recombinant Mi9LOX utilized linoleic and linolenic acids, while MiEH2 utilized aromatic and fatty acid epoxides as their respective substrates depicting their role in fatty acid metabolism. Significant increase in concentration of delta-valerolactone and gamma-decalactone upon Mi9LOX over-expression and that of delta-valerolactone, gamma-hexalactone and delta-hexalactone upon MiEH2 over-expression further suggested probable involvement of these genes in lactone biosynthesis in mango. (C) 2017 Elsevier Ltd. All rights reserved.}, doi = {10.1016/j.phytochem.2017.03.002}, author = {Deshpande, Ashish B. and Chidley, Hemangi G. and Oak, Pranjali S. and Pujari, Keshav H. and Giri, Ashok P. and Gupta, Vidya S.} } @article {44146, title = {Isomerizing hydroformylation of cashew nut shell liquid}, journal = {ChemCatChem}, volume = {9}, year = {2017}, month = {OCT}, pages = {3997-4004}, type = {Article}, abstract = {A small library of bisphosphorus ligands was evaluated in the rhodium-catalyzed isomerizing hydroformylation (I-HF) of cashew nut shell liquid (CNSL). The rhodium complex of 1,2-bis((di-tert-butylphosphanyl)methyl)benzene (BDTBPMB; L4) outperformed the other bisphosphite and bisphosphine ligands and unveiled a moderate selectivity of 28\% and 50\% in the I-HF of CNSL monoene and methoxy-protected monoene, respectively. The resultant aldehyde 16-(3-methoxyphenyl)hexadecanal P1 was isolated and its identity was fully established. Application of bis-phosphine ligand L4 in the I-HF of highly challenging CNSL cardanol (S3) and methoxy-protected CNSL cardanol yielded a linear selectivity of 74\%, although with reduced conversion. To demonstrate the synthetic utility of our strategy, the obtained aldehyde (derived from S3) was subjected to hydrogenation and the resultant 3-(16-hydroxyhexadecyl) phenol (P8) was isolated in 89\% isolated yield. High-pressure NMR investigation revealed selective formation of a bis-equatorial BDTBPMB-rhodium complex, which might be responsible for the excellent linear selectivity.}, doi = {10.1002/cctc.201700717}, author = {Pandey, Swechchha and Shinde, Dinesh R. and Chikkali, Samir H.} } @article {44497, title = {Identification of potent chromone embedded [1,2,3]-triazoles as novel anti-tubercular agents}, journal = {Royal Society Open Science}, volume = {5}, year = {2018}, month = {APR}, pages = {Article Number: 171750}, abstract = {A series of 20 novel chromone embedded [1,2,3]-triazoles derivatives were synthesized via an easy and convenient synthetic procedure starting from 2-hydroxy acetophenone. The in vitro anti-mycobacterial evaluation studies carried out in this work reveal that seven compounds exhibit significant inhibition against Mycobacterium tuberculosis H37Rv strain with MIC in the range of 1.56-12.5 mu g ml(-1). Noticeably, compound 6s was the most potent compound in vitro with a MIC value of 1.56 mu g ml(-1). Molecular docking and chemoinformatics studies revealed that compound 6s displayed drug-like properties against the enoyl-acyl carrier protein reductase of M. tuberculosis further establishing its potential as a potent inhibitor.}, doi = {10.1098/rsos.171750}, author = {Nalla, Viswanadh and Shaikh, Aslam and Bapat, Sanket and Vyas, Renu and Karthikeyan, M. and Yogeeswari, P. and Sriram, D. and Muthukrishnan, M.} } @article {44184, title = {Imido-P(V) trianion supported enantiopure neutral tetrahedral Pd(II) cages}, journal = {Chemical Communications}, volume = {54}, year = {2018}, month = {FEB}, pages = {1873-1876}, type = {Article}, abstract = {

Charge-neutral chiral hosts are attractive due to their ability to recognize a wide range of guest functionalities and support enantio-selective processes. However, reports on such charge-neutral cages are very scarce in the literature. Here, we report an enantiomeric pair of tetrahedral Pd(II) cages built from chiral tris(imido) phosphate trianions and oxalate linkers, which exhibit enantioselective separation capabilities for epichlorohydrin, beta-butyrolactone, and 3-methyl- and 3-ethyl cyclopentanone.

}, issn = {1359-7345}, doi = {10.1039/c8cc00207j}, author = {Rajasekar, Prabhakaran and Pandey, Swechchha and Paithankar, Harshad and Chugh, Jeetender and Steiner, Alexander and Boomishankar, Ramamoorthy} } @article {44611, title = {Impact of half-crown/two carbonyl:-Ca2+ metal ion interactions of a low molecular weight gelator (LMWG) on its fiber to nanosphere morphology transformation with a gel-to-sol phase transition}, journal = {Soft Matter}, volume = {14}, year = {2018}, month = {JUL}, pages = {5821-5831}, abstract = {

We report here a smart functional low molecular weight gelator (LMWG) L, containing an unusual metal ion coordination site, i.e. {\textquoteleft}{\textquoteleft}half-crown/two carbonyl{\textquoteright}{\textquoteright}. The gelator L shows excellent gelation behavior with typical fibrillar morphology in acetonitrile, methanol and ethanol media. Upon Ca2+ ion binding with its {\textquoteleft}{\textquoteleft}half-crown/two carbonyl{\textquoteright}{\textquoteright} coordination site, the acetonitrile gel of L exhibits a fiber to nanosphere morphology transformation along with a gel-to-sol phase transition as confirmed by microscopic investigation and by direct naked eye visualization, respectively. The mechanism involved in this morphology transformation and gel-to-sol phase transition process was studied thoroughly with the help of computational calculations and various spectroscopic experiments and discussed.

}, issn = {1744-683X}, doi = {10.1039/c8sm01071d}, author = {Maity, Arunava and Dey, Ananta and Si, Mrinal Kanti and Ganguly, Bishwajit and Das, Amitava} } @conference {44598, title = {Impact of stereochemistry on sharing chemical structures}, booktitle = {255th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nexus of Food, Energy, and Water}, year = {2018}, month = {MAR}, publisher = {ACS, 1155 16TH ST, NW, Washington, DC 20036 USA}, organization = {ACS, 1155 16TH ST, NW, Washington, DC 20036 USA}, address = {New Orleans, LA}, author = {Banik, Gregory and Karthikeyan, Muthukumarasamy and Nedwed, Karl and Kunitsky, Keith and D{\textquoteright}Souza, Michelle and Abshear, Ty} } @article {45590, title = {Impairing powerhouse in colon cancer cells by hydrazide{\textendash}hydrazone-based small molecule}, journal = {ACS omega }, volume = {3}, year = {2018}, month = {FEB }, pages = {1470{\textendash}1481}, type = {Article }, abstract = {Mitochondrion has emerged as one of the unconventional targets in next-generation cancer therapy. Hence, small molecules targeting mitochondria in cancer cells have immense potential in the next-generation anticancer therapeutics. In this report, we have synthesized a library of hydrazide{\textendash}hydrazone-based small molecules and identified a novel compound that induces mitochondrial outer membrane permeabilization by inhibiting antiapoptotic B-cell CLL/lymphoma 2 (Bcl-2) family proteins followed by sequestration of proapoptotic cytochrome c. The new small molecule triggered programmed cell death (early and late apoptosis) through cell cycle arrest in the G2/M phase and caspase-9/3 cleavage in HCT-116 colon cancer cells, confirmed by an array of fluorescence confocal microscopy, cell sorting, and immunoblotting analysis. Furthermore, cell viability studies have verified that the small molecule rendered toxicity to a panel of colon cancer cells (HCT-116, DLD-1, and SW-620), keeping healthy L929 fibroblast cells unharmed. The novel small molecule has the potential to form a new understudied class of mitochondria targeting anticancer agent.}, issn = {2470-1343}, doi = {10.1021/acsomega.7b01512}, author = {Patil, S. and Kuman, M. M. and Palvai, S. and Sengupta, P. and Basu, S.} } @article {44641, title = {Improved nonenzymatic glucose sensing properties of Pd/MnO2 nanosheets: synthesis by facile microwave-assisted route and theoretical insight from quantum simulations}, journal = {Journal of Physical Chemistry B}, volume = {122}, year = {2018}, month = {AUG}, pages = {7636-7646}, abstract = {

The electrocatalytic properties of manganese oxide (MnO2) can be improved significantly by making hybrids/composites with noble metals (Au, Pd). Here, efforts have been made to synthesize the MnO2/Au and MnO2/Pd nanocomposites by a facile, rapid microwave irradiation method. The products characterized by X-ray diffraction and transmission electron microscopy exhibited their tetragonal phase and nanosheet morphology. The efficiency of the prepared composite materials as glucose sensor was tested by cyclic voltammetry and chronoamperometry measurements, and the results are discussed. The study revealed that successful modification of MnO2 by Pd led to excellent sensing performance by the reduction of size and the synergistic effect between MnO2 and PdO, which expedites the electron transfer. Besides, the wide detection range, good selectivity, and stability demonstrate its robustness in the design of electrochemical sensor platform. To get theoretical insight into the excellent sensing performance of MnO2/Pd, we have performed detailed density functional theory simulations to explore the charge transfer and bonding mechanism of glucose on MnO2 and Pd/Au-doped MnO2 surface. Pd is bonded strongly on MnO2 and makes MnO2/Pd more conducting due to the enhancement of density of states near Fermi level. The higher binding energy of glucose and enhanced charge transfer from glucose to Pd-doped MnO2 compared to bare MnO2 infer that Pd-doped MnO2 possess superior charge-transfer kinetics, resulting in higher glucose sensing performance, which supports our experimental observations.

}, issn = {1520-6106}, doi = {10.1021/acs.jpcb.8b01611}, author = {Ponnusamy, Rajeswari and Gangan, Abhijeet and Chakraborty, Brahmananda and Late, Dattatray J. and Rout, Chandra Sekhar} } @article {44499, title = {Improved performance and reproducibility of perovskite solar cells by jointly tuning the hole transport layer and the perovskite layer deposition}, journal = {Journal of Materials Science Materials in Electronics}, year = {2018}, month = {MAY}, pages = {1-10}, abstract = {Solution processed organometal trihalide materials spur tremendous attention due to their unprecedented performance in photovoltaic applications. However, submicron thick perovskite films are prone to morphological defects in the form of cracks, pinholes and porosity; the traits originated from their solution phase processing and subsequent crystallization. Moreover, pinholes and cracks in the thin film of spincoated Spiro-OMeTAD hole transport layer reduce the performance reliability by forming micro shorts and weaken the defense against moisture ingress to the perovskite layer. For the large scale processing of perovskite solar cell from the economically prudent solution phase processing, morphological shortcomings of both perovskite and hole transport layers need an urgent address. By selecting non-conventional lead precursor (lead acetate) and implementing anti-solvent treatment during film deposition, we able to form pinhole free and compact perovskite film. Crack free hole conducting layer is obtained by blending Spiro-OMeTAD with a conducting polymer without compromising in the solar cell performance. A detail investigation of the charge transport and charge extraction properties of the developed hole transport layers have been carried out. The developed CH3NH3PbI3 based perovskite solar cells show improved repeatability and performance.}, doi = {10.1007/s10854-018-9382-8}, author = {Sharma, Ashish and Rath, Arup K.} } @article {44501, title = {Improved stability of tuberculosis drug fixed-dose combination using isoniazid-caffeic acid and vanillic acid cocrystal}, journal = {Journal of Pharmaceutical Sciences}, volume = {107}, year = {2018}, month = {JUN}, pages = {1667-1679}, abstract = {The classic fixed-dose combination (FDC) of 4 tuberculosis drugs, namely rifampicin (RIF), isoniazid (INH), pyrazinamide (PZA), and ethambutol dihydrochloride (EDH) has the twin issues of physical stability and RIF cross-reaction in the 4-FDC. The major reason for these quality issues is the interaction between RIF and INH to yield isonicotinyl hydrazone in drug tablets. Pharmaceutical cocrystals of INH with caffeic acid (CFA) (PZA + EDH + RIF + INH-CFA cocrystal) and vanillic acid (VLA) (PZA + EDH + RIF + INH-VLA cocrystal) are able to stabilize the FDC formulation compared with the reference batch (PZA + EDH + RIF + INH). Stability studies under accelerated humidity and temperature stress conditions of 40{\textdegree}C and 75\% relative humidity showed that the physical stability of the cocrystal formulation was superior by powder X-ray diffraction and scanning electron microscopy analysis, and chemical purity was analyzed by high-performance liquid chromatography. Changes in the composition and structure were monitored on samples drawn at 7, 15, 22, and 30 days of storage. FDC-INH-CFA cocrystal batch exhibited greater stability compared with FDC-INH-VLA cocrystal and FDC reference drug batches. The superior stability of INH-CFA cocrystal is attributed to the presence of stronger hydrogen bonds and cyclic O-H...O synthon in the crystal structure.}, doi = {10.1016/j.xphs.2018.02.014}, author = {Battini, Swapna and Mannava, M. K. Chaitanya and Nangia, Ashwini Kumar} } @article {45452, title = { In situ base release for pH maintenance can allow shake flasks to better mimic bioreactor performance for CHO cell culture}, journal = {Journal of Chemical Technology \& Biotechnology}, volume = {93}, year = {2018}, month = {OCT}, pages = {2842-2850}, type = {Article}, abstract = {BACKGROUNDShake flasks are widely used for evaluating mammalian cells in suspension. Lack of pH control can contribute to differences in culture performance between them and bioreactors. This study evaluates whether a previously reported in situ base releasing hydrogel (pHmH) to counter pH decrease can enable shake flask cultures to better mimic bioreactor cultures. RESULTSCompared with bioreactor culture, fed-batch cultures of a recombinant Chinese hamster ovary (CHO) cell-line in shake flasks without pHmH showed a decrease in pH to 6.6, accompanied by 40, 60 and 22\% lower peak cell density, lactate accumulation, and immunoglobulin G (IgG) titer, respectively. Use of pHmH allowed shake flasks to maintain pH above 6.8 and reduced this difference to 20, 30, and 15\%, respectively, thus enabling culture performance in shake flasks to better mimic the bioreactor. IgG glycosylation profiles were similar in identically fed cultures across all three platforms. Application of pHmH hydrogel during clone screening was evaluated by comparing correlation between titers for five recombinant CHO clones in bioreactors and shake flasks with and without pHmH; a higher correlation was found in shake flasks with pHmH than without. CONCLUSIONIn situ base release through hydrogel can allow identically fed fed-batch cultures in shake flasks to better mimic cell growth, lactate accumulation and IgG titers in bioreactors, without additional infrastructure. (c) 2018 Society of Chemical Industry.}, issn = {0268-2575}, doi = {10.1002/jctb.5635}, author = {Maralingannavar, Vishwanathgouda and Shenoy, Bharath R. and Hazarika, Jahnabi and Unnikrishnan, Divya and Prabhu, Anuja and Maity, Sunit and Gadgil, Mugdha} } @article {44635, title = {In situ nanoparticle embedding for authentication of epoxy composites}, journal = {Advanced Materials}, volume = {30}, year = {2018}, month = {AUG}, pages = {1801523}, abstract = {

In situ reduction of chloroauric acid inside an amine-cured epoxy matrix leads to formation of gold nanoparticles which are embedded inside the part. This phenomenon is leveraged to design an authentication system for composites wherein the particles are embedded spatially and are invisible to the naked eye. Under UV light, the particles diffract light and create an easily visible path. The particles penetrate inside the part and create a permanent, cost-effective, tamper-proof code. The advantage of this technique is that this authentication system can be built in composite parts after fabrication of the composite structure. As very small amount (nanograms) of particles are present in the part, negligible change in the thermal characteristics of the parent matrix is observed. The particles can be embedded easily in carbon fiber as well as glass fiber reinforced epoxy structures.

}, keywords = {authentication, barcoding, composites, embedded nanoparticles, Epoxy}, issn = {0935-9648}, doi = {10.1002/adma.201801523}, author = {Pansare, Amol V. and Khairkar, Shyam R. and Shedge, Amol A. and Chhatre, Shraddha Y. and Patil, Vishwanath R. and Nagarkar, Amit A.} } @article {44351, title = {In situ phase transformation synthesis of unique Janus Ag2O/Ag2CO3 heterojunction photocatalyst with improved photocatalytic properties}, journal = {Applied Surface Science}, volume = {445}, year = {2018}, month = {JUL}, pages = {555-562}, type = {Article}, abstract = {Herein, Ag2O/Ag2CO3 nanocomposite with unique Janus morphology was synthesized by a facile ion-exchange followed by an in situ phase transformation method with precise control of its nucleation and growth processes. Contrary to conventional synthetic procedures of Janus architectures, the present Janus system was constructed without the need for surfactants or toxic chemicals. Most importantly, the visible-light-absorbing Janus Ag2O/Ag2CO3 nanocomposite exhibits a remarkable performance toward the degradation of Rhodamine B and 4-chlorophenol, far superior to that observed for bare Ag2CO3. The obvious enhancement of the photocatalytic performance of this nanocomposite is mainly attributed to the intimate Ag2O/Ag2CO3 interface created by its exceptional Janus architecture, which in turn allows for rapid charge transfer processes. Additionally, the Janus system exhibited a high photostability during recycling experiments with no significant change in the degradation activity. (C) 2018 Published by Elsevier B.V.}, doi = {10.1016/j.apsusc.2018.03.194}, author = {Jo, Wan-Kuen and Kumar, Santosh and Yadav, Poonam and Tonda, Surendar} } @article {44234, title = {In situ synthesis of nitrogen- and sulfur-enriched hierarchical porous carbon for high-performance supercapacitor}, journal = {Energy \& Fuels}, volume = {32}, year = {2018}, month = {JAN}, pages = {908-915}, type = {Article}, abstract = {

In this work, we present a simple and facile method for the nitrogen (N)- and sulfur (S)- doped porous three-dimensional (3D) spongelike carbon materials via direct pyrolysis of N and S containing polymer N,N{\textquoteright}-methylene-bis-acrylamide cross-linked poly(acrylamide-co-2-acrylamido-2-methyl-1-propanesulfonic acid) at varying temperatures under inert atmosphere. The obtained nitrogen- and sulfur-doped porous carbons (NSPCs) possess 3D hierarchical porous structure and contain a significantly high amount of N and S species. The concurrent incorporation of N and S successfully modified the surface properties of carbon materials and lead to enhanced capacitive performance. The presented NSPC exhibits specific capacitance of 230 F g(-1) at a current density of 1 A g(-1) and showed excellent cycling stability, depicting a promising material for energy storage devices.

}, issn = {0887-0624}, doi = {10.1021/acs.energyfuels.7b02305}, author = {Mehare, Rupali S. and Ranganath, Suresha P. and Chaturvedi, Vikash and Badiger, Manohar. V. and Shelke, Manjusha V.} } @inbook {45573, title = {In vitro approaches for the improvement of eucalyptus}, booktitle = {Biotechnologies of Crop Improvement}, volume = {1}, year = {2018}, pages = {159-214}, publisher = {Springer }, organization = {Springer }, address = {Switzerland}, abstract = {

Eucalyptus is an economically important hardwood tree. The ever-increasing demand for Eucalyptus wood for industrial uses has necessitated better and faster methods of propagation of genetically superior trees with better qualities. Micropropagation has been considered as a potential method for the mass propagation of mature, difficult-to-propagate/difficult-to-root trees and natural hybrids resulting in the production of quality propagules for plantation forestry, afforestation programmes, etc. In vitro culture of Eucalyptus dates back to the 1960s with successful culture of juvenile tissue and eventually with mature tree-derived explants in the last few decades. Although mass propagation through axillary meristem proliferation has witnessed the success, the full potential of organogenesis and somatic embryogenesis is yet to be realized. These modes will have the wider application like cryopreservation, synseed development, somaclonal variation and genetic transformation. Clonal propagation of Eucalyptus is a commercial reality being practiced for large-scale multiplication of identified, superior clones and their field planting. The great potential of micropropagation for large-scale plant multiplication can be tapped by cutting down the cost of production per plant by reducing the unit cost of micropropagule and plant production without compromising the quality. With the ever increased rate in which the forest cover is getting disappeared from the earth, it is an urgent call to restore at least a few percentage of the lost plantation to avoid severe climatic changes.

}, isbn = {978-3-319-78282-9}, doi = {//doi.org/10.1007/978-3-319-78283-6}, author = {Kendurkar, S. V. and Rangaswamy, M.} } @article {44503, title = { In vitro propagation of Digitalis lanata Ehrh. through direct shoot regeneration - A source of cardiotonic glycosides}, journal = {Industrial Crops and Products}, volume = {121}, year = {2018}, month = {OCT}, pages = {313-319}, type = {Article}, abstract = {

An efficient method for the in vitro propagation of Digitalis lanata Ehrh. through direct organogenesis from leaf and petiole explants has been standardised. MS basal medium supplemented with cytokinins BAP, KIN, TDZ either alone or along with auxins IAA and NAA at different concentrations were tried. TDZ at 4.54 and 6.81 μmol/l were optimum for direct regeneration of shoots from leaf (4.4 {\textpm} 0.6 shoots/explant), and petiole (3.0 {\textpm} 0.8 shoots/explant) explants respectively. Among the various concentrations of auxins IAA, IBA and NAA tried for rooting, the best response occurred on MS basal medium supplemented with 17.13 μmol/l IAA. On greenhouse transfer about 60\% of the plantlets survived. In vitro raised plantlets were morphologically similar to mother plants. Cardiotonic glycosides digoxin and digitoxin were extracted by modified methods and estimated by HPLC. There were no significant differences in digoxin and digitoxin content in leaves of naturally grown and in vitro raised plants. The method for in vitro propagation of D. lanata through direct organogenesis from leaf and petiole explants reported here will be of great use for the rapid and large scale clonal propagation, production of biomass for extraction of cardiotonic glycosides, ex situ conservation, and improvement through conventional plant breeding and transgenic methods.

}, issn = { 0926-6690}, doi = {10.1016/j.indcrop.2018.05.019}, author = {Bhushan Bhusare and John, C. K. and Bhatt, V. P. and Nikam, T. D.} } @article {45411, title = {In vivo examination of folic acid-conjugated gold-silica nanohybrids as contrast agents for localized tumor diagnosis and biodistribution}, journal = {Bioconjugate Chemistry}, volume = { 29}, year = {2018}, pages = {4012-4019}, type = {DEC}, abstract = {Enhanced biocompatibility of nanosized contrast agent with high radiodensity and specific biodistribution is an important parameter for localized tumor imaging and organ safety. Various nanoparticles, especially gold nanorods (GNRs), have been applied for tumor diagnosis. However, their toxicity, nonspecific biodistribution, and easy aggregation are critical issues in cancer medicine. To avoid these issues, encapsulation of the GNRs in the core of nanoscopic mesoporous silica (MS) under ambient conditions, yielding multifunctional nanomaterials for cancer nanomedicine, is a recent and active development. Interestingly, GNR embedded MS nanohybrid (GNR-MS), though a promising material in nanomedicine, is rarely examined for tumor diagnosis, in vivo toxicity, organ safety, contrast ability, and excretion. Herein, we report a systematic in vivo examination of folic acid functionalized GNR-MS (GNR-MS-FA) for localized 4T1 breast tumor diagnosis, organ safety, and excretion using a one-time dose administration. The nanomaterials show good aqueous dispersibility, biocompatibility, high radiodensity, and tumor specific targeting ability (in vitro as well as in vivo). The in vivo tumor diagnosis and specific biodistribution of injected nanomaterials clearly demonstrates their potential for the visualization of tumors deep in the body of mice. In addition, all organs including the healthy glomerulus of the kidney are observed to be free of tissue injuries thereby indicating the superior biocompatibility of the nanomaterials.}, issn = {1043-1802}, doi = {10.1021/acs.bioconjchem.8b00522}, author = {Prasad, Rajendra and Agawane, Sachin B. and Chauhan, Deepak S. and Srivastava, Rohit and Selvaraj, Kaliaperumal} } @article {44106, title = {Incorporation of carbon nanofibers into a matrimid polymer matrix: effects on the gas permeability and selectivity properties}, journal = {Applied Polymer}, volume = {Volume 135, }, year = {2018}, month = {MAR}, type = {Journal Article}, chapter = {46019}, abstract = {

Composite membranes containing carbon nanofibers (CNFs) and Matrimid were prepared by a solution-casting method. Prepared Matrimid{\textendash}CNF composite membranes were characterized with X-ray diffraction, thermogravimetric analysis, differential scanning calorimetry, Fourier transform infrared spectroscopy, scanning electron microscopy, transmission electron microscopy, and mechanical testing techniques. The mechanical properties of the composite membranes increased over that of the pristine polymeric membranes. To develop a broad fundamental understanding of the connection between the composite architecture and gas-transport properties, both the gas-permeability and gas-separation characteristics were evaluated. The gas-transport properties of the Matrimid{\textendash}CNF composite membrane was measured with a single gas-permeation setup (He, H2, N2, CH4\ and CO2) at ambient temperature with the variable-volume method. The incorporation of CNFs (0.5{\textendash}10 wt \%) into the Matrimid matrix resulted in approximately a 22\% reduction in the gas permeation of various gases, (H2, He, CO2, N2, and CH4). Moreover, an improvement of 1.5 times in the gas selectivity was observed for CO2/CH4, H2/CH4, He/CH4, and H2/N2\ compared to pristine polymeric membrane. Hence, such polymer{\textendash}CNF composite membranes could be suitable for gas-separation applications with high purity requirements. {\textcopyright} 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci.\ 2018,\ 135, 46019.

}, issn = {1097-4628}, doi = {10.1002/APP.46019}, author = {Dohade, Manisha} } @article {45372, title = {Indenoquinaldine-based unsymmetrical squaraine dyes for near-infrared absorption: investigating the steric and electronic effects in dye-sensitized solar cells}, journal = {Chemistry-A European Journal}, volume = {24}, year = {2018}, month = {NOV}, pages = {16368-16378}, type = {Article}, abstract = {A series of near-infrared (NIR)-responsive unsymmetrical squaraine dyes (ISQ1-3) incorporating a fused indenoquinaldine-based donor have been designed and synthesized. C-12 alkyl chains were incorporated at the sp(3)-hybridized carbon center of the indene unit of the indenoquinaldine in an out-of-plane orientation to control dye aggregation on the surface of titanium dioxide, and indole (ISQ1), benzo[e]indole (ISQ2), and quinoline (ISQ3) moieties were included as the donor component bearing the anchoring carboxy group to extend the absorption in the NIR region and to systematically study the effect of the electronic modification on the performance of dye-sensitized solar cells (DSSC). All the dyes exhibit intense absorption (epsilon >= 10(5) m(-1) cm(-1)) in the NIR region, and the dye-adsorbed TiO2 films exhibit broad panchromatic absorption. The incident photon-to-current efficiency (IPCE) spectrum of the ISQ3-based DSSC device displays a panchromatic IPCE response up to 880 nm. Additionally, the ISQ3-sensitized device provides the best efficiency of 4.15\% with a short circuit current density (J(SC)) of 10.02 mA cm(-2), open-circuit voltage (V-OC) of 0.58V, and fill factor (ff) of 72\% in the presence of 10 equivalents of 3 alpha,7 alpha-dihydroxy-5 beta-cholanic acid (CDCA). Electrochemical impedance spectroscopy analysis showed attenuated charge recombination in the ISQ3-sensitized DSSC, which contributes to its higher value of V-OC compared with the other dyes.}, issn = { 0947-6539}, doi = {10.1002/chem.201803062}, author = {Bisht, Rajesh and Kavungathodi, Munavvar Fairoos Mele and Nithyanandhan, Jayaraj} } @article {45412, title = {Influence of chain length of long-chain fatty acid surfactant on the thermal conductivity of magnetite nanofluids in a magnetic field}, journal = {Colloids and Surfaces A-Physicochemical and Engineering Aspects}, volume = {555}, year = {2018}, month = {OCT}, pages = {525-531}, type = {Article}, abstract = {

Stable magnetic nanofluids are prepared by dispersing long-chain fatty acid surfactants coated magnetite (Fe3O4) nanoparticles in toluene and investigated the effect of chain length of the surfactant molecules on the thermal conductivity of the magnetite nanofluids in a magnetic field. Superparamagnetic magnetite nanoparticles having a comparable particle size (similar to 10 nm) are coated with three different long-chain fatty acid surfactants; myristic acid (C13H27COOH), palmitic acid (C15H31COOH) and stearic acid (C17H35COOH). The thermal conductivity of the nanofluids, in a magnetic field, is found to decrease with increasing the chain length of the surfactant molecule. Among the three fluids, the shorter chain myristic acid coated nanofluid showed larger enhancement in the thermal conductivity at smaller fields as compared to the other fluids. The results indicated that the chain length of the surfactant molecule present on the surface of the magnetite nanoparticles affect the thermal conductivity of the magnetic nanofluid in an external magnetic field, due to the difference in the extent of interdigitation of the surfactant molecules.

}, issn = { 0927-7757}, doi = {10.1016/j.colsurfa.2018.07.034}, author = {Dadwal, Arun and Dadwal, Arun} } @article {44504, title = {Influence of silver nanoparticles morphologies on density, viscosity and thermal conductivity of silver nanofluids and silver ionanofluids}, journal = {Journal of Nanofluids}, volume = {7}, year = {2018}, month = {APR}, pages = {246-257}, abstract = {This paper explores the consequence of silver nanoparticles morphology (nanowires, nanoplates, and nanospheres) on density, viscosity and thermal conductivity of nanofluids and IoNanoFluids. Nuclear magnetic resonance spectroscopy results reveal that hydroxyl group in cation relates to silver nanoparticle surface of silver IoNanoFluid. Effect on bonding of silver nanoparticles after solvation in an ionic liquid was investigated with Infrared spectroscopy. UV-Visible spectroscopy analysis observed variations in color and optical properties of silver IoNanoFluids compared with nanofluids. Structural and morphological characterization of silver nanofluids and silver IoNanoFluids were carried out with Scanning electron microscopy and Transmission electron microscopy techniques. The presence of silver nanoparticles from the aqueous phase of nanofluids to viscous ionic liquid phase was confirmed by X-ray photoelectron spectroscopy and Energy dispersive analysis. The thermal stability study unveils that Choline bis(trifluromethylsulfonyl)imide ionic liquid, and its derived silver IoNanoFluids, are more stable than silver nanofluids. There was no considerable impact was observed for the silver nanoparticles morphology on the density of IoNanofluids. Moreover, two-dimensional silver structures raise the viscosity further compare to other two morphologies of silver nanoparticles in a base ionic liquid. Among all three studied morphologies, silver nanowires influence additional in the enhancement of thermal conductivity for silver nanofluids and IoNanoFluids. Enhanced thermal conductivity and reduced viscosity of silver nanowires based IoNanoFluid sorts this fluid as a potential heat transfer fluid.}, doi = {10.1166/jon.2018.1451}, author = {Patil, Virendra Sudam and Andry, Cera-Manjarres and Salavera, Daniel and Rode, Chandrashekhar Vasant and Patil, Kashinath R and Coronas, Alberto} } @article {44366, title = {Inositol to aromatics -benzene free synthesis of poly oxygenated aromatics}, journal = {Carbohydrate Research}, volume = {461}, year = {2018}, month = {MAY}, pages = {38-44}, type = {Article}, abstract = {A method for the preparation of benzene derivatives from myo-inositol, an abundantly available phyto chemical is described. 1,3-Bridged acetals of inososes undergo step-wise elimination leading to the formation of polyoxygenated benzene derivatives. This aromatization reaction proceeds through the intermediacy of a beta-alkoxyenone, which could be isolated. This sequence of reactions starting from myoinositol, provides a novel route for the preparation of polyoxygenated benzene derivatives including polyoxygenated biphenyl. This scheme of synthesis demonstrates the potential of myo-inositol as a sustainable non-petrochemical resource for aromatic compounds. (C) 2018 Elsevier Ltd. All rights reserved.}, doi = {10.1016/j.carres.2018.03.007}, author = {Gurale, Bharat P. and Shashidhar, Mysore S. and Sardessai, Richa S. and Gonnade, Rajesh G.} } @article {45413, title = { Integrated constraints based analysis of an engineered violacein pathway in escherichia coli}, journal = {Biosystems }, volume = {171}, year = {2018}, month = {SEP}, pages = {10-19}, type = {Article}, abstract = {Strategies towards optimal violacein biosynthesis, a potential drug molecule, need systems level coordination of enzymatic activities of individual genes in a multigene operon vioABCDE. Constraints-based flux balance analysis of an extended iAF1260 model (iAF1260vio) with a reconstructed violacein module predicted growth and violacein yields in Escherichia coli accurately. Shadow price (SP) analysis identified tryptophan metabolism and NADPH as limiting. Increased tryptophan levels in Delta pgi \& Delta pheA were validated using in silico gene deletion analysis. Phenotypic phase plane (PhPP) analysis highlighted sensitivity between tryptophan and NADPH for violacein synthesis at molar growth yields. A synthetic VioABCDE operon (SYNO) sequence was designed to maximize Codon Adaptive Index (CAI: 0.9) and tune translation initiation rates (TIR: 2-50 fold higher) in E. coli. All pSYN E. coli transformants produced higher violacein, with a maximum six-fold increase in yields. The rational design E. coli: Delta pheA SYN: gave the highest violacein titers (33.8 mg/I). Such integrated approaches targeting multiple molecular hierarchies in the cell can be extended further to increase violacein yields.}, doi = {10.1016/j.biosystems.2018.06.002}, author = {Immanuel, Selva Rupa Christinal and Banerjee, Deepanwita and Rajankar, Mayooreshwar P. and Raghunathan, Anu} } @article {45570, title = {Integrated electronic, optical, and structural features in pseudo-3D mesoporous TiO2{\textendash}X delivering enhanced dye-sensitized solar cell performance}, journal = {ACS omega}, volume = {3}, year = {2018}, month = {FEB}, pages = {1645 - 1652}, type = {Article }, abstract = {The performance of a dye-sensitized solar cell (DSSC) is strongly affected by optical, structural, and electronic features of a photoanode. In this article, meso-TiO2{\textendash}X was prepared by a solution combustion method and hydrogenation at high pressure. The properties of DSSCs with meso-TiO2{\textendash}X photoanodes were investigated by photocurrent{\textendash}voltage, incident photon-to-current conversion efficiency, and electrochemical impedance spectroscopy (EIS) measurements. The meso-TiO2{\textendash}X materials exhibit new electronic states and aided to absorb in the visible region because of the narrow band gap. Facile charge transfer from the N719 dye to the TiO2 photoanode was assisted by low-lying mid-gap states. Electrically integrated nanoparticles, with a small-channel mesoporous framework, facilitates fast charge transport across the material. Furthermore, EIS has shown that chemical capacitance, recombination resistance, and electron lifetime were affected by hydrogenation, thus indicating an effect on the photoanode material charge dynamics of DSSCs. An η of 7.2\% under AM 1.5G illumination is obtained and an improvement by 75.6\% over Degussa P25 titania. This is attributed to improved light harvesting and charge collection by the meso-TiO2{\textendash}X photoanode obtained via simple combustion synthesis.}, issn = {2470-1343}, doi = {10.1021/acsomega.7b01812}, author = {Negi, S. S.} } @article {44508, title = {Integrated host-pathogen metabolic reconstructions}, journal = {Methods in Molecular Biology}, volume = {1716}, year = {2018}, month = {JAN}, pages = {197-217}, abstract = {The science and art of Genome scale metabolic network reconstructions have been explicitly documented in the literature for organisms across all the three kingdoms of life. Constraints-based models derived from such reconstructions have been used to assess metabolic phenotypes of their complex connections to genotype accurately. The problem of infectious disease is complex due to the multifactorial response of the host to the pathogen. Systems biology approaches and modeling allow one to study, understand, and predict emergent properties of such complex responses. The integration of the host and pathogen metabolic networks and the subsequent merger of their stoichiometric matrices is nontrivial and requires understanding of both pathogen and host metabolism and physiologies. The protocol here describes the detailed process of network and stoichiometric matrix merger using a salmonella-mouse macrophage model. The protocol also discusses the interfacial and objective functions required to actually embark on the analysis of host-pathogen interaction models.}, doi = {10.1007/978-1-4939-7528-0_9}, author = {Raghunathan, Anu and Jamshidi, Neema} } @article {44397, title = {Integrated production of diesel fuel precursors from carbohydrates and 2-methylfuran over Sn-mont catalyst}, journal = {ChemistrySelect}, volume = {3}, year = {2018}, month = {APR}, pages = {4039-4046}, abstract = {A TfOH-catalyzed highly efficient synthesis of biologically active (E)-2-cyanoacrylamides and 3-substituted azetidine-2,4-diones has been reported with 64-94\% yields under metal-free conditions. The reaction proceeds through sequential Knoevenagel condensation/stereoselective in situ monohydration of nitrile or C-N cyclization protocol in one-pot. The attractive features of this tandem process are moderate reaction conditions, high atom economy, broad substrate scope, gram-scale reaction and ease of operation.}, doi = {10.1002/slct.201800694}, author = {Shinde, Suhas H. and Rode, Chandrashekhar V.} } @article {44586, title = {Integrated transcriptomic and proteomic analyses suggest the participation of endogenous protease inhibitors in the regulation of protease gene expression in helicoverpa armigera}, journal = {Molecular \& Cellular Proteomics}, volume = {17}, year = {2018}, month = {JUL}, pages = {1324-1336}, abstract = {Insects adapt to plant protease inhibitors (PIs) present in their diet by differentially regulating multiple digestive proteases. However, mechanisms regulating protease gene expression in insects are largely enigmatic. Ingestion of multi-domain recombinant Capsicum annuum protease inhibitor-7 (CanPI-7) arrests growth and development of Helicoverpa armigera (Lepidoptera: Noctuidae). Using de novo RNA sequencing and proteomic analysis, we examined the response of H. armigera larvae fed on recombinant CanPI-7 at different time intervals. Here, we present evidence supporting a dynamic transition in H. armigera protease expression on CanPI-7 feeding with general down-regulation of protease genes at early time points (0.5 to 6 h) and significant up-regulation of specific trypsin, chymotrypsin and aminopeptidase genes at later time points (12 to 48 h). Further, coexpression of H. armigera endogenous PIs with several digestive protease genes were apparent. In addition to the differential expression of endogenous H. armigera PIs, we also observed a distinct novel isoform of endogenous PI in CanPI-7 fed H. armigera larvae. Based on present and earlier studies, we propose potential mechanism of protease regulation in H. armigera and subsequent adaptation strategy to cope with anti-nutritional components of plants.}, doi = {10.1074/mcp.RA117.000533}, author = {Lomate, Purushottam R. and Dewangan, Veena and Mahajan, Neha S. and Kumar, Yashwant and Kulkarni, Abhijeet and Wang, Li and Saxena, Smita and Gupta, Vidya S. and Giri, Ashok P.} } @article {44220, title = {Integrative analysis of rewired central metabolism in temozolomide resistant cells}, journal = {Biochemical and Biophysical Research Communications}, volume = {495}, year = {2018}, month = {JAN}, pages = {2010-2016}, type = {Article}, abstract = {

An authenticated U87MG clonal glioblastoma cell line was investigated to identify a sub-population of neurospheroidal (NSP) cells within the main epithelial population (U87MG). The NSP cells sorted using Fluorescence Assisted Cell Sorting (FACS) showed varied morphology, 30\% lower growth rates, 40\% higher IC50 values for temozolomide drug and could differentiate into the glial cell type (NDx). Metabolite profiling using HR-LCMS identified glucose, glutamine and serine in both populations and tryptophan only in U87MG as growth limiting substrates. Glycine, alanine, glutamate and proline were secreted by U87MG, however proline and glycine were re-utilized in NSP. Exo-metabolite profiling and phenotypic microarrays identified differential metabolism of primary carbon sources glucose and derived pyruvate for U87MG; glutamine and derived glutamate metabolism in NSP. Differential mRNA abundance of AKT1, PTEN, PIK3CA controlling metabolism, drug efflux, nutrient transport and epigenetic control MDM2 are potentially critical in shaping DNA methylation effects of temozolomide. Our study provides a new insight into the combined effect of these factors leading to temozolomide resistance in NSP. (C) 2017 Elsevier Inc. All rights reserved.

}, keywords = {Glutamine, Metabolic rewiring, Metabolite profiling, mRNA abundances, Temozolomide resistance, U87MG}, issn = {0006-291X}, doi = {10.1016/j.bbrc.2017.12.073}, author = {Immanuel, Selva Rupa C. and Ghanate, Avinash D. and Parmar, Dharmeshkumar S. and Marriage, Fiona and Panchagnula, Venkateswarlu and Day, Nap J. and Raghunathan, Anu} } @article {44510, title = {Integrative approaches to understand the Mastery in manipulation of host cytokine networks by protozoan parasites with emphasis on Plasmodium and Leishmania species}, journal = {Frontiers in Immunology}, volume = {9}, year = {2018}, month = {FEB}, pages = {Article Number: 296}, abstract = {cDiseases by protozoan pathogens pose a significant public health concern, particularly in tropical and subtropical countries, where these are responsible for significant morbidity and mortality. Protozoan pathogens tend to establish chronic infections underscoring their competence at subversion of host immune processes, an important component of disease pathogenesis and of their virulence. Modulation of cytokine and chemokine levels, their crosstalks and downstream signaling pathways, and thereby influencing recruitment and activation of immune cells is crucial to immune evasion and subversion. Many protozoans are now known to secrete effector molecules that actively modulate host immune transcriptome and bring about alterations in host epigenome to alter cytokine levels and signaling. The complexity of multi-dimensional events during interaction of hosts and protozoan parasites ranges from microscopic molecular levels to macroscopic ecological and epidemiological levels that includes disrupting metabolic pathways, cell cycle (Toxoplasma and Theileria sp.), respiratory burst, and antigen presentation (Leishmania spp.) to manipulation of signaling hubs. This requires an integrative systems biology approach to combine the knowledge from all these levels to identify the complex mechanisms of protozoan evolution via immune escape during host-parasite coevolution. Considering the diversity of protozoan parasites, in this review, we have focused on Leishmania and Plasmodium infections. Along with the biological understanding, we further elucidate the current efforts in generating, integrating, and modeling of multi-dimensional data to explain the modulation of cytokine networks by these two protozoan parasites to achieve their persistence in host via immune escape during host-parasite coevolution.}, doi = {10.3389/fimmu.2018.00296}, author = {Mahanta, Anusree and Ganguli, Piyali and Barah, Pankaj and Sarkar, Ram Rup and Sarmah, Neelanjana and Phukan, Saurav and Bora, Mayuri and Baruah, Shashi} } @article {44240, title = {Interaction of polymers with amyloidogenic peptides}, journal = {Polymer International}, volume = {67}, year = {2018}, month = {JAN}, pages = {15-24}, type = {Article}, abstract = {

With this review, the aim was to gather recent representative publications which describe the interaction of polymers with amyloidogenic peptides/proteins. When functional, these take part in for instance bacterial adhesion and biofilm formation. However, several of the peptides/proteins have been identified in various diseases. One of the current approaches to discover a cure against these relies on therapeutics which either prevent or accelerate peptide/protein aggregation and/or clear readily formed aggregates. Owing to the common interest of scientists from all disciplines to identify a cure against the diseases of public health concern, there are overwhelming numbers of publications dealing with these two approaches. Since amyloid aggregation could be regarded as a nucleated polymerization, which is an established mechanism of polymer self-assembly, we recently tackled the issue of amyloid aggregation using the theories and methods established in polymer science. In this review, we hence focus on gathering relevant and recent publications which describe the role of polymers in modulating the aggregation of amyloidogenic peptides/proteins. (c) 2017 Society of Chemical Industry

}, keywords = {amyloid, neurodegenerative diseases, Polymer, protein, Self-assembly}, issn = {0959-8103}, doi = {10.1002/pi.5483}, author = {Abraham, Jancy Nixon and Nardin, Corinne} } @article {45363, title = {Interconverting hydrogen-bonding and weak n -> pi* interactions in aqueous solution: A direct spectroscopic evidence}, journal = {Journal of Physical Chemistry Letters}, volume = {9}, year = {2018}, month = {SEP}, pages = {5425-5429}, type = {Article}, abstract = {

Molecular structure and function depend on myriad noncovalent interactions. However, the weak and transient nature of noncovalent interactions in solution makes them challenging to study. Information on weak interactions is typically derived from theory and indirect structural data. Solvent fluctuations, not revealed by structure analysis, further complicate the study of these interactions. Using 2D infrared spectroscopy, we show that the strong hydrogen bond and the weak n -\> pi* interaction coexist and interconvert in aqueous solution. We found that the kinetics of these interconverting interactions becomes faster with increasing water content. This experimental observation provides a new perspective on the existence of weak noncovalent interactions in aqueous solution.

}, author = {Deb, Pranab and Jin, Geun Young and Singh, Santosh K. and Moon, Juran and Kwon, Hyejin and Das, Aloke and Bagchi, Sayan and Kim, Yung Sam} } @article {45391, title = {Interlayer hydrogen-bonded covalent organic frameworks as high-performance supercapacitors}, journal = {Journal of the American Chemical Society}, volume = {140}, year = {2018}, month = {SEP}, pages = { 10941-10945}, type = {Article}, abstract = {Covalent organic frameworks (COFs) have emerged as promising electrode materials in supercapacitors (SCs). However, their insoluble powder-like nature, poor capacitive performance in pristine form, integrated with inferior electrochemical stability is a primary concern for their long-term use in electrochemical devices. Keeping this in perspective, herein we report a redox active and hydrogen bonded COF with ultrahigh stability in conc. H2SO4 (18 M), conc. HCl (12 M) and NaOH (9 M). The as-synthesized COF fabricated as thin sheets were efficiently employed as a free-standing supercapacitor electrode material using 3 M aq. H2SO4 as an electrolyte. Moreover, the pristine COF sheet showcased outstanding areal capacitance 1600 mF cm(-2) (gravimetric 169 F g(-1)) and excellent cyclic stability (>100 000) without compromising its capacitive performance or Coulombic efficiency. Moreover, as a proof-of-concept, a solid-state supercapacitor device was also assembled and subsequently tested.}, doi = {10.1021/jacs.8b06460}, author = {Halder, Arjun and Ghosh, Meena and Khayum, Abdul M. and Bera, Saibal and Addicoat, Matthew and Sasmal, Himadri Sekhar and Karak, Suvendu and Kurungot, Sreekumar and Banerjee, Rahul} } @article {44164, title = {Intrinsically microporous polyimides containing spirobisindane and phenazine units: synthesis, characterization and gas permeation properties}, journal = {Journal of Polymer Science Part A - Polymer Chemistry}, volume = {56}, year = {2018}, month = {APR }, pages = {766-775}, abstract = {A new diamine containing spirobisindane and phenazine units, namely, 3,3,3,3-tetramethyl-2,2,3,3-tetrahydro-1,1-spirobi[cyclopenta[b]phen azine]-7,7-diamine (TTSBIDA) was synthesized starting from commercially available 5,5,6,6-tetrahydroxy-3,3,3,3-tetramethyl-1,1-spirobisindane (TTSBI). TTSBI was oxidized to 3,3,3,3-tetramethyl-2,2,3,3-tetrahydro-1,1-spirobi[indene]-5,5,6,6-tet raone (TTSBIQ) which was subsequently condensed with 4-nitro-1,2-phenylenediamine to obtain 3,3,3,3-tetramethyl-7,7-dinitro-2,2,3,3-tetrahydro-1,1-spirobi[cyclope nta[b]phenazine] (TTSBIDN). TTSBIDN was converted into TTSBIDA by reduction of the nitro groups using hydrazine hydrate in the presence of Pd/C as the catalyst. A series of new polyimides of intrinsic microporosity (PIM-PIs) were synthesized by polycondensation of TTSBIDA with commercially available aromatic dianhydrides. PIM-PIs exhibited amorphous nature, high thermal stability (T-10\>480 degrees C) and intrinsic microporosity (BET surface area=59-289 m(2)/g). The gas permeation characteristics of films of selected PIM-PIs were evaluated and they exhibited appreciable gas permeability as well as high selectivity. The CO2 and O-2 permeability of PIM-PIs were in the range 185.4-39.2 and 30.6-6.2 Barrer, respectively. Notably, polyimide derived from TTSBIDA and 4,4-(hexafluoroisopropylidene)diphthalic anhydride (PIM-PI-6FDA) exhibited high CO2 and O-2 permeability of 185.4 and 30.6 Barrer with CO2/CH4 and O-2/N-2 selectivity of 43.1 and 5.1, respectively. The data of PIM-PI-6FDA for CO2/CH4 and O-2/N-2 gas pairs were located near Robeson upper bound. (c) 2018 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2018, 56, 766-775}, keywords = {Gas permeability, intrinsic microporosity, polyimides, spirobisindane}, issn = {0887-624X}, doi = {10.1002/pola.28950}, author = {Shrimant, Bharat and Dangat, Yuvraj and Kharul, Ulhas K. and Wadgaonkar, Prakash P.} } @article {45560, title = {Investigating adsorptive deep desulfurization of fuels using metal-modified adsorbents and process intensification by acoustic cavitation}, journal = {Industrial and Engineering Chemistry Research}, volume = {58}, year = {2018}, month = {MAY}, pages = {7593-7606}, type = {Article}, abstract = {

The harmful impact on the environment due to SOx emissions from fuels and increasingly strict norms over the years have amplified deep-desulfurization challenges, consequently enhancing attractiveness of adsorptive separations. The present work focuses on investigating metal modifications and process intensification using acoustic cavitation for improving sulfur removal behavior and selectivity. The proof of concept was elucidated using two model adsorbents: one commercial Shirasagi TAC adsorbent and another newer adsorbent derived from Cassia fistula biomass. Single- and double-metal modifications were studied using zinc, cobalt, nickel, and copper. An attempt was made to further improve the sulfur removal using process intensification using acoustic cavitation coupled with adsorption. The removal of three refractory sulfur compounds (viz. thiophene, benzothiophene, and dibenzothiophene) was studied, and the performance was compared for both single- and double-metal modifications apart from process intensification. In the case of TAC, a high capacity for sulfur removal, up to 23 mg S/g, was obtained, especially for dibenzothiophene. Process intensification using cavitation coupled with adsorption further improved sulfur removal to the extent of 100\%, and for metal-modified TAC, a capacity increase up to 38 mg S/g for dibenzothiophene was obtained. The results indicate that the combined effect of metal modification and process intensification can substantially improve the sulfur-removal efficiency of carbon adsorbents.

}, issn = {0888-5885}, doi = {10.1021/acs.iecr.8b04043}, author = {Suryawanshi, N.B. and Bhandari, V.M. and Sorokhaibam, L.G. and Ranade, V.V.} } @article {44595, title = {Investigation of disorder in mixed phase, sp(2)-sp(3) bonded graphene-like nanocarbon}, journal = {Journal of Nanoscience and Nanotechnology}, volume = {18}, year = {2018}, month = {APR}, pages = {2504-2512}, abstract = {

Disorder in a mixed phase, sp(2)-sp(3) bonded graphene-like nanocarbon (GNC) lattice has been extensively studied for its electronic and field emission properties. Morphological investigations are performed using scanning electron microscopy (SEM) which depicts microstructures comprising of atomically flat terraces (c-planes) with an abundance of edges (ab planes which are orthogonal to c-planes). Scanning tunneling microscopy (STM) is used to observe the atomic structure of basal planes whereas field emission microscopy (FEM) is found to be suitable for resolving nanotopography of edges. STM images revealed the hexagonal and non-hexagonal atomic arrangements in addition to a variety of defect structures. Scanning tunneling spectroscopy is carried out to study the effect of this short-range disorder on the local density of states. Current versus voltage (I-V) characteristics have been recorded at different defect sites and are compared with respect to the extent of the defect. As sharp edges of GNC are expected to be excellent field emitters, because of low work function and high electric field, enhancement in current is observed particularly when applied electric field is along basal planes. Therefore, it is worthwhile to investigate field emission from these samples. The FEM images show a cluster of bright spots at low voltages which later transformed into an array resembling ledges of ab-planes with increasing voltage. Reproducible I-V curves yield linear Fowler-Nordheim plots supporting field emission as the dominant mechanism of electron emission. Turn on field for 10 mu A current is estimated to be similar to 3 V/mu m.

}, keywords = {Field emission microscopy, Graphene-Like Nanocarbon, Scanning tunneling microscopy, Scanning Tunneling Spectroscopy}, issn = {1533-4880}, doi = {10.1166/jnn.2018.14312}, author = {Patil, Sumati and Kolekar, Sadhu and Kumar, Arvind and Alegaonkar, Prashant and Datar, Suwarna and Dharmadhikari, C. V.} } @article {44383, title = { Investigations on optical properties of ZnO decorated graphene oxide (ZnO@GO) and reduced graphene oxide (ZnO@r-GO)}, journal = {Journal of Alloys and Compounds}, volume = {744}, year = {2018}, month = {MAY}, pages = {64-74}, abstract = {The present investigation is based on the production of reduced graphene oxide (r-GO) from the graphene oxide using Hummer{\textquoteright}s (GO) and improved Hummer{\textquoteright}s methods (IGO) at elaborated conditions, named as GO and IGO, respectively hereafter. In contrast to previously known techniques, the presented process does not generate toxic gas. Meanwhile, the reduction temperature can be easily controlled. This approach provides a more significant amount of hydrophilic oxidized graphene as compared to GO and IGO with the use of additional KMnO4. Thus synthesized IGO was used to produce r-GO by thermal treatment. The morphological characteristics show that the obtained samples have a wrinkled paper-like morphology with severely folded lines. However, r-GO has double layers and multilayer at the edges. All the products (GO, IGO, and r-GO) have been decorated with ZnO nanoparticles (NPs). The XRD patterns of ZnO@GO composites have confirmed the characteristic peaks of wurtzite ZnO indicating the formation of ZnO nanoparticles onto the surface of graphene. The microscopic studies confirm the random growth/decoration of ZnO NPs on the surface of GO/IGO/r-GO sheets. However, in IGO and r-GO, loading/growth of ZnO NPs are less as compared to ZnO@GO. Overall structural studies indicate the oxidation of graphite and reduction of graphene oxide into r-GO sheets and ZnO decoration. Upon UV excitations, a bright blue emission has been exhibited by the GO that originates from geminate recombination of localized e-h pairs in sp(2) clusters those primarily act as the luminescent centers. The noteworthy enhancement in the emission intensities after the incorporation of ZnO nanoparticles on the surface of GO is observed. The improved synthesis method and low-temperature reduction technique of GO may be essential for the large-scale production of r-GO as well as the construction of devices composed of ZnO@GO/IGO/r-GO. (C) 2018 Elsevier B.V. All rights reserved.}, doi = {10.1016/j.jallcom.2018.02.057}, author = {Kumar, Pushpendra and Som, Sudipta and Pandey, Mukesh K. and Das, Subrata and Chanda, Anupama and Singh, Jai} } @article {44396, title = {Ion pairing in 1-butyl-3-methylpyridinium halide ionic liquids studied using NMR and DFT calculations}, journal = {Physical Chemistry Chemical Physics}, volume = {20}, year = {2018}, month = {APR}, pages = {11470-11480}, abstract = {We present the H-1, C-13 and N-15 NMR chemical shifts of bulk ionic liquids based on 1-butyl-3-methylimidazolium (the cation also known as 1-butyl-3-picolinium) halides (Cl-, Br- and I-) and tribromide (Br-3(-)) salts. A characterization in solution of the analogous ICl2- and I-3(-) salts is also reported. A series of DFT calculations has been run to predict the features of the NMR spectra of the pure ILs based on a few selected supramolecular ionic aggregates. To test the effect of temperature, and vibrational and conformational motions, only for the chloride salt, we also run first-principles molecular dynamics simulations of the ion pair in the gas phase, using the ADMP scheme (Atom Centered Density Matrix Propagation molecular dynamics model). The aim of our investigation is to test whether a simple DFT based approach of ion-pairing in ionic liquids is capable of providing reliable results and under which conditions the protocol is robust. We obtained a very good agreement between the calculated and experimental spectra for the three halides, where the bulk structure of the ILs is dominated by H-bond interactions between the X- anion (X = Cl, Br and I) and the ortho protons of the pyridinium ring (a structural arrangement not too different from the solid-state structure of pyridinium halides). In contrast, when the H-bond is weak, as in the Br-3(-) case, a number of supramolecular arrangements exist in solution and the simple DFT calculations of a few selected cases cannot exhaustively explore the complete energy landscape. Moreover, the dynamic effects due to thermal motion, evaluated by ADMP MD simulations of the chloride salt, appear to be not very significant.}, doi = {10.1039/c8cp01557k}, author = {Swamy, Vincent P. and Thulasiram, Hirekodathakallu V. and Rastrelli, Federico and Saielli, Giacomo} } @article {44511, title = {Iron Catalyzed Hydroformylation of Alkenes under Mild Conditions: Evidence of an Fe(II) Catalyzed Process}, journal = {Journal of the American Chemical Society}, volume = {140}, year = {2018}, month = {MAR }, pages = {4430-4439}, abstract = {

Earth abundant, first row transition metals offer a cheap and sustainable alternative to the rare and precious metals. However, utilization of first row metals in catalysis requires harsh reaction conditions, suffers from limited activity, and fails to tolerate functional groups. Reported here is a highly efficient iron catalyzed hydroformylation of alkenes under mild conditions. This protocol operates at 10-30 bar syngas pressure below 100 degrees C, utilizes readily available ligands, and applies to an array of olefins. Thus, the iron precursor [HFe(CO)(4)](-)[Ph3PNPPh3](+) (1) in the presence of triphenyl phosphine catalyzes the hydroformylation of 1-hexene (S2), 1-octene (S1), 1-decene (S3), 1-dodecene (S4), 1-octadecene (S5), trimethoxy(vinyl)silane (S6), trimethyl(vinyl)silane (S7), cardanol (S8), 2,3-dihydrofuran (S9), allyl malonic acid (S10), styrene (S11), 4-methylstyrene (S12), 4-iBu-styrene (S13), 4-tBu-styrene (S14), 4-methoxy styrene (S15), 4-acetoxy styrene (S16), 4-bromo styrene (S17), 4-chloro styrene (S18), 4-vinylbenzonitrile (S19), 4-vinylbenzoic acid (S20), and allyl benzene (S21) to corresponding aldehydes in good to excellent yields. Both electron donating and electron withdrawing substituents could be tolerated and excellent conversions were obtained for S11-S20. Remarkably, the addition of 1 mol \% acetic acid promotes the reaction to completion within 16-24 h. Detailed mechanistic investigations revealed in situ formation of an iron-dihydride complex [H2Fe(CO)(2)(PPh3)(2)] (A) as an active catalytic species. This finding was further supported by cyclic voltammetry investigations and intermediacy of an Fe(0)-Fe(II) species was established. Combined experimental and computational investigations support the existence of an iron-dihydride as the catalyst resting state, which then follows a Fe(II) based catalytic cycle to produce aldehyde.

}, issn = {0002-7863}, doi = {10.1021/jacs.8b01286}, author = {Pandey, Swechchha and Raj, K. Vipin and Shinde, Dinesh R. and Vanka, Kumar and Kashyap, Varchaswal and Kurungot, Sreekumar and Vinod, C. P. and Chikkali, Samir H.} } @article {44398, title = {Isa-NHC-catalyzed intermolecular stetter reaction of aromatic aldehydes with maleimides: an efficient access to 3-aroylsuccinimides}, journal = {Tetrahedron}, volume = {76}, year = {2018}, month = {APR}, pages = {2079-2084}, abstract = {An intermolecular Stetter reaction of aromatic aldehydes with maleimides has been developed using thiazolylidene salt derived Isa-NHC as an efficient organocatalyst. The synthesized Stetter products "3-aroylsuccinimides" are important building blocks for the synthesis of natural products and bioactive compounds. The reaction conditions are mild, and various substituents on aromatic aldehyde and maleimide nitrogen were tolerated. (C) 2018 Elsevier Ltd. All rights reserved.}, doi = {10.1016/j.tet.2018.03.009}, author = {Ahire, Milind M. and Mhaske, Santosh B.} } @article {44389, title = {Isobaric vapor-liquid equilibrium data for binary systems of anisole with methyl acetate, ethyl acetate, n-propyl acetate, and isopropyl acetate at 93.9 kPa}, journal = {Journal of Chemical and Engineering Data}, volume = {63}, year = {2018}, month = {MAY}, pages = {1761-1766}, abstract = {The present work reports experimental isobaric vapor-liquid equilibrium data at 93.9 kPa pressure using a dynamic recirculation still for four binary pairs of acetates with anisole. The suitability of the experimental data for modeling was established by performing the Herington area test, Van Ness test, and mean absolute deviation test. Binary interaction parameters necessary for process modeling were derived through the regression of the VLE data for Wilson, NRTL, and UNIQUAC activity coefficient models with a suitable objective function. VLE data in the form of T-x, y plots indicates no formation of azeotropes for all pairs.}, doi = {10.1021/acs.jced.8b00063}, author = {Bhoi, Bharat R. and Mali, Nilesh A. and Joshi, Sunil S.} } @article {46348, title = {Imidazole-linked crystalline two-dimensional polymer with ultrahigh proton-conductivity}, journal = {Journal of the American Chemical Society}, volume = {141}, year = {2019}, month = {SEP}, pages = {14950-14954}, type = {Article}, abstract = {

Proton-exchange membrane fuel cells are promising energy devices for a sustainable future due to green features, high power density, and mild operating conditions. A facile proton-conducting membrane plays a pivotal role to boost the efficiency of fuel cells, and hence focused research in this area is highly desirable. Major issues associated with the successful example of Nafion resulted in the search for alternate proton conducting materials. Even though proton carrier loaded crystalline porous organic frameworks have been used for protonconduction, the weak host-guest interactions limited their practical use. Herein, we developed a crystalline 2D-polymer composed of benzimidazole units as the integral part, prepared by the condensation of aryl acid and diamine in polyphosphoric acid medium. The imidazole linked-2D-polymer exhibits ultrahigh proton conductivity (3.2 X 10(-2) S cm(-1)) (at 95\% relative humidity and 95 degrees C) in the pristine state, which is highest among the undoped porous organic frameworks so far reported. The present strategy of a crystalline proton-conducting 2D-polymer will lead to the development of new high performing crystalline solid proton conductor.

}, issn = {0002-7863}, doi = {10.1021/jacs.9b06080}, author = {Ranjeesh, Kayaramkodath Chandran and Ilathvalappil, Rajith and Veer, Sairam Dnyaneshwar and Peter, Joseph and Wakchaure, Vivek Chandrakant and Goudappagouda and Raj, K. Vipin and Kurungot, Sreekumar and Babu, Sukumaran Santhosh} } @article {46226, title = {Immobilization studies of Candida Antarctica lipase B on gallic acid resin-grafted magnetic iron oxide nanoparticles}, journal = {International Journal of nanomedicine}, volume = {14}, year = {2019}, month = {MAY}, pages = {3235-3244}, type = {Article}, abstract = {

Purpose: Here, we present the successful preparation of a highly efficient gallic acid resin grafted with magnetic nanoparticles (MNPs) and containing a branched brush polymeric shell.

Methods: Using a convenient co-precipitation method, we prepared Fe3O4 nanoparticles stabilized by citric acid. These nanoparticles underwent further silica modification and amino functionalization followed by gallic acid functionalization on their surface. Under alkaline conditions, we used a condensation reaction that combined formaldehyde and gallic, to graft the gallic acid-formaldehyde resin on the surface. We then evaluated the polymer-grafted MNPs to assay the Candida Antarctica B lipase(Cal-B) immobilization via physical adsorption.

Conclusion: Furthermore, during optimization of parameters that defined conditions of immobilization, we found that the optimum immobilization was achieved in 15 mins Also, optimal immobilization temperature and pH were 38 degrees C and 7.5, respectively. In addition, the reusability study of immobilized lipase polymer-grafted MNPs was done by isolating the MNPs from the reaction medium using magnetic separation, which showed that grafted MNPs reached 5 cycles with 91\% activity retention.

}, doi = {10.2147/IJN.S203547}, author = {SreeHarsha, Nagaraja and Ghorpade, Ravindra, V. and Alzahrani, Abdullah Mossa and Al-Dhubiab, Bandar E. and Venugopala, Katharigatta N.} } @article {46068, title = {Impact of plasticizer addition on molecular properties of polybutadiene rubber and its manifestations to glass transition temperature}, journal = {Macromolecular Theory and Simulations}, volume = {28}, year = {2019}, month = {JUL}, pages = {1900003}, type = {Article}, abstract = {

Effect of blending low and high T-g polymer on the structural, spatial, and temporal properties of the polybutadiene rubber are investigated using molecular dynamics simulations. It is elucidated that smaller chain length counterpart of polybutadiene (5mer-OB) acts as plasticizer for the polybutadiene rubber matrix (32mer-PB). Observed flexibility at macroscopic level by plasticizer addition is corroborated at the molecular level in the form of lower conformational rigidity and faster diffusion of polybutadiene chains in the mixtures. It is inferred that plasticizers decreases T-g of the matrix, due to cooperative influence of decreased chain packing and rigidity. Opposite effect is observed in mixtures with high T-g polymer, polystyrene. T-g of the mixtures showed substantial dependence on the type, concentration, chain length as well as miscibility of plasticizers in the matrix. However, the effect of increasing chain length is more pronounced but counter-controlled by the spatially heterogeneous distribution of the plasticizer. Clustering of polystyrene chains induced significant dynamic heterogeneity in the homogeneous polybutadiene matrix, which apparently lead to reduced plasticization effect. Addition of plasticizers in rubber induce discernible changes in the structural and dynamic properties of the rubber matrix, which manifest as the variation in glass transition and explains the real-life activity of plasticizers.

}, keywords = {Glass transition temperature, MD Simulation, plasticizer action, polybutadiene rubber, Polystyrene, spatial and dynamic heterogeneity}, issn = {1022-1344}, doi = {10.1002/mats.201900003}, author = {Sharma, Pragati and Roy, Sudip and Karimi-Varzaneh, Hossein Ali} } @conference {47488, title = {Impedance analysis and equivalent circuit modelling of cells subjected to sinusoidal vibration test using electrochemical impedance spectroscopy}, booktitle = { 2019 IEEE Transportation Electrification Conference (ITEC-India)}, year = {2019}, month = {DEC}, publisher = {IEEE}, organization = {IEEE}, address = {Bengaluru, India}, abstract = {Electrochemical impedance spectroscopy is a multipurpose and non-destructive characterization technique in the analysis of electrochemical power sources such as Li-ion cells. The nyquist curve obtained by EIS spectrum of the cell gives information about its overall health. Curve fitting of the EIS nyquist plots further helps in determining the Equivalent Circuit Model (ECM) for a particular cell. In this paper commercial Li-ion cells from three different chemistries; Lithium Nickel Manganese Cobalt Oxide (NMC), Lithium Cobalt Oxide (LCO) and Lithium Iron Phosphate (LFP) are subjected to sinusoidal vibration test as per testing standard mentioned in United States Advanced Battery Consortium (USABC). The EIS measurement of the test cells have been carried out before and after the vibration tests. Curve fitting is carried out on the EIS plots and ECM for the cells is obtained. The components present in ECM and their actual values are estimated from the curve fitting analysis. The magnitude of various resistances like equivalent series resistance (R s ), charge transfer resistance (R ct ) and solid electrolyte interphase resistance (R sei ) is evaluated. This technique is also used in determining the capacitances inside the cell, mainly capacitance (C sei ) due to Solid Electrolyte Interphase layer (SEI) and capacitance due to double layer (C dl ) formation at electrode surface. The resistance in the cell is found to be increased and the capacitances values are decreased after vibration test. Bode plot for the cells are analysed and the overall change in the impedance of cell due to the vibration test is investigated as well. Scanning electron microscopy technique is used on cell electrodes, after vibration test, to validate the actual damage that took place within the cell. The study reveals that the EIS can be used as a non-destructive tool to check cell health after mechanical abuse.}, doi = {10.1109/ITEC-India48457.2019.ITECINDIA2019-232}, author = {Bangal, Ojas A. and Chaturvedi, Vikash and Babu, P. K. Ajeet and Shelke, Manjusha V.} } @article {47489, title = {Importance of conserving fragmented forest patches with high diversity of flowering plants in the northern Western Ghats: an example from Maharashtra, India}, journal = {Journal of Threatened Taxa }, volume = {11}, year = {2019}, month = {MAY}, pages = {13833-13849}, type = {Article}, abstract = {The northern Western Ghats (NWG) comprises of a patchy continuum of forests that have been severely fragmented mainly due to anthropogenic activities. We documented tree diversity within a representative fragmented forest patch of the NWG to study the effects of fragmentation on forest structure and composition. The floristic survey was conducted by replicated strip transect sampling method leading to a total sampling area of 0.3ha. A total of 444 individual trees (Girth>10cm) were sampled, which represented 49 tree species belonging to 42 genera and 23 families. Species richness per unit area and tree density were higher than previously reported values from similar forest type in various regions of NWG. These variations, however, could have resulted due to differences in the sampling area, sampling method, and girth classes used across different studies. Nevertheless, various diversity parameters such as N/S ratio, Simpson{\^a}{\texteuro}{\texttrademark}s index, Shannon{\^a}{\texteuro}{\texttrademark}s index, and Fisher{\^a}{\texteuro}{\texttrademark}s {\^I}{\textpm} index were comparable with those reported in previous studies in the Western Ghats. The observed species richness was close to species richness estimates such as abundance-based coverage estimate, Chao-1, and Jackknife estimators. The present study also enumerates 108 species of understory flowering plants, which is provided as a checklist. While access restrictions are imposed in protected areas having high conservation priority, such restrictions are not imposed in non-protected areas, which make them much more vulnerable to anthropogenic activities. Hence, this study recommends that owing to their high diversity, the fragmented forest patches of NWG should also be given high conservation priority.}, doi = {10.11609/jott.3296.11.7.13833-13849}, author = {Kasodekar, Amol and Jadhav, Amol Dilip and Bhagat, Rani and Pawar, Rakesh Mahadev and Gupta, Vidya Shrikant and Kadoo, Narendra} } @article {45537, title = {Improved efficiency of DSSC using combustion synthesized TiO2}, journal = {Materials Research Bulletin}, volume = {109}, year = {2019}, month = {JAN}, pages = {222-226}, type = {Article}, abstract = {

Combustion synthesis method is an economic, one step and an effective method for the synthesis of nanomaterials. In this work, titanium dioxide nanoparticles were synthesized by combustion method. The synthesized material was characterized by XRD, SEM and BET. Dye sensitized solar cell was fabricated using the synthesized material and its performance was compared with the solar cell fabricated using commercial TiO2. In order to evaluate the photovoltaic performance of DSSCs, photocurrent density to photovoltage (J-V) characteristic and electrochemical impedance spectroscopy (EIS) measurements were carried out. The DSSC fabricated using combustion synthesized and commercial TiO2 exhibited a power conversion efficiency of 6.11\% and 6.62\%, respectively. Combustion synthesized TiO2 which displayed similar efficiency to that of commercial material is least studied in the literature for solar cell applications.

}, keywords = {Combustion synthesis, Dye sensitized solar cell, TiO2}, issn = {0025-5408}, doi = {10.1016/j.materresbull.2018.09.044}, author = {Umale, Sanjivani and Sudhakar, V. and Sontakke, Sharad M. and Krishnamoorthy, K. and Pandit, Aniruddha B.} } @article {46181, title = {In situ study of radiation stability and associated conduction mechanisms of Nb-Doped TiO2/p-Si heterojunction diode under swift heavy ion irradiation}, journal = {IEEE Transactions on Electron Devices}, volume = {66}, year = {2019}, month = {MAR}, pages = {1475-1481}, type = {Article}, abstract = {

In situ current-voltage characteristics of Nb-doped TiO2/p-Si-based heterojunction diode have been studied under dense electronic excitations of 84-MeV Si6+ ions. The diode parameters such as ideality factor (eta), barrier height (phi(B)), reverse saturation current (J(s)), and series resistance (R-s) are found to be a strong function of ion irradiation fluence. The observed anomalies of fluence dependence of barrier height and ideality factor are explained in terms of irradiation-induced created defects complexes, modification of interface states and structural properties of Nbdoped-TiO2 (NTO) layer. Several mechanisms suchas barrier height inhomogeneity, donor defects-induced enchantment in n-NTO layer conductivity, and various current conduction mechanisms involved at different voltage ranges are discussed as a function of fluence with the help of constructed energy band diagram. Such in situ studies on n-NTO/p-Si heterojunction diode under radiation harsh environment are very appropriate for the better understanding of heterojunction interface properties and make it suitable for use in aerospace industry and nuclear reactors.

}, keywords = {Barrier height tuning, n-NTO/p-Si heterojunction, radiation stability of devices, secondary electron irradiation, space-charge limited current}, issn = {0018-9383}, doi = {10.1109/TED.2019.2893886}, author = {Gautam, Subodh Kumar and Singh, Jitendra and Singh, Ram Gopal and Gautam, Naina and Trivedi, Priyanka and Singh, Fouran} } @article {46291, title = {In vitro and in silico studies on membrane interactions of diverse Capsicum annuum flower gamma-thionin peptides}, journal = {Proteins-Structure Function and Bioinformatics}, year = {2019}, month = {AUG}, type = {Article; Early Access}, abstract = {

Thionins are small, cysteine-rich peptides that play an important role in plant defense, primarily through their interactions with membranes. Eight novel gamma-thionin peptides (CanThio1-8) were isolated from the flower of Capsicum annuum. Sequence analysis revealed that the peptides cluster into three groups. A representative peptide from each group (CanThio1, 2, and 3) was used for experimental characterization. Interestingly, peptides were found to possess some cytotoxic activity against normal human embryonic kidney cell line but higher cytotoxicity against cancer cell line MCF-7. CanThio3 peptide was chosen as a representative peptide to study the molecular mechanism of action on membranes. Microsecond timescale atomistic simulations of CanThio3 were performed in the presence of a POPC (1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine) lipid bilayer. Simulations revealed that CanThio3 interacts with the bilayer and causes lipid thinning in the vicinity. Nonpolar amino acids specific to the alpha-core region of CanThio3 along with nonpolar residues in the gamma-core region are seen to interact with the lipid tails. The differences in the amino acid sequence of CanThio peptides in these regions explain the variability in cytotoxic activities. In summary, our results demonstrate the membrane-mediated activity of a novel series of gamma-thionin peptides from C. annuum.

}, keywords = {Capsicum annuum, Cytotoxicity, gamma-thionin, MD simulations, Membrane}, issn = {0887-3585}, doi = {10.1002/prot.25791}, author = {Nikte, Siddhanta and Gahankari, Apurva and Mulla, Javed and Sengupta, Durba and Joshi, Manali and Tamhane, Vaijayanti} } @article {46019, title = {Inducing disorder in order: hierarchically porous covalent organic framework nanostructures for rapid removal of persistent organic pollutants}, journal = {Journal of the American Chemical Society}, volume = {141}, year = {2019}, month = {MAY }, pages = {7572-7581}, type = {Article}, abstract = {

The key factor responsible for fast diffusion and mass transfer through a porous material is the availability of a widely open pore interior having complete accessibility from their surface. However, because of their highly stacked nature, ordered two-dimensional (2D) materials fail to find real-world applicability, as it is difficult to take advantage of their complete structure, especially the inner cores. In this regard, three-dimensional (3D) nanostructures constructed from layered two-dimensional crystallites could prove to be advantageous. However, the real challenge is to cultivate a porous nanostructure with ordered pores where the pores are surrounded by crystalline walls. Herein, a simple yet versatile in situ gas-phase foaming technique has been employed to address these cardinal issues. The use of baking soda leads to the continuous effervescence of CO2 during the crystallization of foam, which creates ripples and fluctuations on the surface of the 2D crystallites. The induction of ordered micropores within the disordered 3D architecture synergistically renders fast diffusion of various guests through the interconnected pore network. The high-density defects in the hierarchically porous structure help in ultrafast adsorption (\<10 s) of various pollutants (removal efficiency of 99\%) from water, all of which would lead to significant environmental benefit. The pseudo-second-order rate constant for the BPA pollutant is 182.3 g mg(-1) min(-1), which is the highest among all the literature reports to date. The high removal efficiency (highest efficiency of 94\% and average efficiency of 70\%) of a persistent organic pollutant has been attended for the first time.

}, issn = {0002-7863}, doi = {10.1021/jacs.9b02706}, author = {Karak, Suvendu and Dey, Kaushik and Torris, Arun and Halder, Arjun and Bera, Saibal and Kanheerampockil, Fayis and Banerjee, Rahul} } @article {46235, title = { Influence of crowding and surfaces on protein amyloidogenesis: A thermo-kinetic perspective }, journal = {Biochimica ET Biophysica Acta-Proteins and Proteomics}, volume = {1867}, year = {2019}, month = {OCT}, pages = {941-953}, type = {Article}, abstract = {

The last few decades have irreversibly implicated protein self-assembly and aggregation leading to amyloid fibril formation in proteopathies that include several neurodegenerative diseases. Emerging studies recognize the importance of eliciting the pathways leading to protein aggregation in the context of the crowded intracellular environment rather than in conventional in vitro conditions. It is found that crowded environments can have acceleratory as well as inhibitory effects on protein aggregation, depending on the interplay of underlying factors on the crucial rate limiting steps. The aggregation mechanism and transient species formed along the pathway are further altered when they interface with natural and artificial surfaces in the cellular milieu. An increasing number of studies probe the autocatalytic nature of amyloid surfaces as well as membrane bilayer effects on amyloidogenesis. Moreover, exposure to modern nanosurfaces via nanomedicines and other sources potentially invokes beneficial or deleterious biological response that needs rigorous investigation. Mounting evidences indicate that nanoparticles can either promote or impede amyloid aggregation, spurring efforts to tune their interactions for developing effective anti-amyloid strategies. Mechanistic insights into nanoparticle mediated aggregation pathways are therefore crucial for engineering anti-amyloid nanoparticle strategies that are biocompatible and sustainable. This review is a compilation of studies that contribute to the current understanding of the altering effects of molecular crowding as well as natural and artificial surfaces on protein amyloidogenesis.

}, doi = {10.1016/j.bbapap.2019.03.009}, author = {Menon, Sneha and Sengupta, Neelanjana} } @article {45552, title = {Influence of nanocellulose on mechanics and morphology of polyvinyl alcohol xerogels}, journal = {Journal of the Mechanical Behavior of Biomedical Materials}, volume = {90}, year = {2019}, month = {FEB}, pages = {275-283}, type = {Article}, abstract = {

Xerogels are porous networks of crosslinked polymers that are useful for biomedical applications such as drug delivery, scaffold engineering, tissue regeneration, cell culture and wound dressing. However, inferior mechanical properties curtail their applications to a considerable extent. Nanocellulose fibers and crystals are often added into the polymer matrix to improve their mechanical strength. Here, nanocellulose in the mass ratios of 7\%, 13\% and 18\% are loaded into polyvinyl alcohol (PVA) matrix followed by thermo-morpho-mechanical characterization. With increase in nanocellulose content, thermal degradation occurs at a lower temperature. It is observed that addition of higher quantity of nanocellulose crystals leads to the formation of weak cellulose rich regions causing xerogel rupture. This is predominantly observed for xerogel loaded with 18\% nanocellulose crystals. Similarly, addition of higher quantity of nanocellulose fibers increase brittleness of the xerogels causing fracture. This is predominantly observed for xerogel loaded with 18\% nanocellulose fibers. Creep strain and stress relaxation is observed to decrease with addition of nanocellulose loading owing to molecular chain restriction and polymer chain immobility.

}, keywords = {Mechanics, Morphology, Nanocellulose, Xerogels}, issn = {1751-6161}, doi = {10.1016/j.jmbbm.2018.10.024}, author = {Pramanik, R. and Ganivada, B. and Ram, Farsa and Shanmuganathan, Kadhiravan and Arockiarajan, A.} } @article {46287, title = {Inorganic metal iodide mediated solution phase surface passivation for quantum dot solar cell}, journal = {Journal of Materials Science-Materials in Electronics}, volume = {30}, year = {2019}, month = {SEP}, pages = {16234-16243}, type = {Article}, abstract = {

The recent advancements in solution phase surface passivation of quantum dots (QDs) enable the development of production compatible QD ink for their large-area deposition, of a single coating. Surface passivation and colloidal stability of the QDs in polar solvents have been achieved using inorganic-organic hybrid halometallate ligands. The inorganic halometallate anions bind to the unsaturated metal sites of the QD surface, while the organic counter cations provide the colloidal stability and charge balance to the QDs. Organic ligands is a reason for concern though for the stability of the QD solar cells processed from solution-phase ligand exchange. Here, we report a solution-phase ligand exchange strategy using alkali metal halides as a substitution for the organic counterpart to facilitate solution-phase ligand exchange using all-inorganic halometallate ligands. Considering the limited solubility of the alkali halides in organic solvents a two-stage ligand-exchanged process has been commenced to help remove the excess ligands, preserve the electronic purity and allow the formation of highly passivated QD films from solution-phase deposition. A twofold increase in solar cell performance is shown with the help of the modified ligand exchange approach. The solar cell properties are further analysed through detailed characterizations of the QD solar cells.

}, doi = {10.1007/s10854-019-01992-9}, author = {Tulsani, Srikanth Reddy and Ganguly, Saptam and Rath, Arup K.} } @article {45594, title = {Insect-repellent and mosquitocidal effects of noreremophilane- and nardoaristolone-based compounds}, journal = {ACS Omega}, volume = {4}, year = {2019}, month = {JAN}, pages = {2188{\textendash}2195}, type = {Article}, abstract = {

Here, we disclose novel mosquito-repellent synthetic hydrindanes based on noreremophilanes and nardoaristolone B which show increased activity against adult females of Aedes aegypti. The noreremophilanes and nardoaristolone B with hydrindane skeleton are structurally related to nootkatone with decalin skeleton, a well-studied natural product extracted from a grape fruit. Out of our library of compounds synthesized based on the noreremophilanes and nardoaristolone B scaffolds, NDS-100598 (compound 20) exhibits higher repellent and knock-down effects at a very low concentration (0.25 mg/cm2), while a few analogues showed considerably enhanced activity compared to racemic nootkatone. This is the first report documenting insect-repellent and knock-down activity of the noreremophilanes class of compounds.

}, doi = {10.1021/acsomega.8b03652}, author = {Handore, K. L. and Kalmode, H. P. and Sayyad, S. and Seetharamsingh, B. and Gathalkar, G. and Padole, S. and Pawar, P. V. and Joseph, M. and Sen, A. and Reddy, D. S.} } @article {46276, title = {Insights into the origin of life: did it begin from HCN and H2O?}, journal = {Acs Central Science}, volume = {5}, year = {2019}, month = {SEP}, pages = {1532-1540}, type = {Article}, abstract = {

The seminal Urey-Miller experiments showed that molecules crucial to life such as HCN could have formed in the reducing atmosphere of the Hadean Earth and then dissolved in the oceans. Subsequent proponents of the "RNA World" hypothesis have shown aqueous HCN to be the starting point for the formation of the precursors of RNA and proteins. However, the conditions of early Earth suggest that aqueous HCN would have had to react under a significant number of constraints. Therefore, given the limiting conditions, could RNA and protein precursors still have formed from aqueous HCN? If so, what mechanistic routes would have been followed? The current computational study, with the aid of the ab initio nanoreactor (AINR), a powerful new tool in computational chemistry, addresses these crucial questions. Gratifyingly, not only do the results from the AINR approach show that aqueous HCN could indeed have been the source of RNA and protein precursors, but they also indicate that just the interaction of HCN with water would have sufficed to begin a series of reactions leading to the precursors. The current work therefore provides important missing links in the story of prebiotic chemistry and charts the road from aqueous HCN to the precursors of RNA and proteins.

}, doi = {10.1021/acscentsci.9b00520}, author = {Das, Tamal and Ghule, Siddharth and Vanka, Kumar} } @article {46305, title = {In-situ generated Mn3O4-reduced graphene oxide nanocomposite for oxygen reduction reaction and isolated reduced graphene oxide for supercapacitor applications}, journal = {Carbon}, volume = {154}, year = {2019}, month = {DEC}, pages = {285-291}, type = {Article}, abstract = {

We have generated in situ nanocomposite of Mn3O4 and reduced graphene oxide (rGO) upon employing wet-chemical reduction of graphene oxide (GO) by Mn(II) salt as mild-reducing agent for the first time and examined the oxygen reduction reaction (ORR) activity in 0.1 M KOH electrolyte. The half-wave potential (E-1/2) of the nanocomposite catalyst (20\% Mn3O4-rGO/C) was found to be around -0.153 V which is only similar to 87 mV negative from the commercially available catalyst (20\% Pt/C). Remarkably, after 5000 linear sweep voltammetry cycles the E-1/2 shifted marginally by 20 mV; and the number of electrons transferred during ORR was estimated to be close to 4. Such an efficient electrocatalytic performance of the nanocomposite was primarily attributed to the synergistic interaction between Mn3O4 and rGO. The fabricated all-solid-state supercapacitor of rGO (extracted from the nanocomposite) in aqueous polyvinyl alcohol-sulfuric acid (PVA-H2SO4) gel polymer electrolyte (GPE) showed C-s value of similar to 310 F/g at a current density of 1 A/g along with long durability (10,000 charge-discharge cycles). All-solid-state flexible rGO supercapacitor exhibited high-flexibility and excellent durability (30,000 cycles with 100\% retention of C-s). Our results provide an enormous opportunity in designing transition metal oxides decorated semiconducting reduced graphene oxide nanocomposite platforms for various electrochemical applications. (C) 2019 Elsevier Ltd. All rights reserved.

}, issn = {0008-6223}, doi = {10.1016/j.carbon.2019.08.012}, author = {Jha, Plawan Kumar and Kashyap, Varchaswal and Gupta, Kriti and Kumar, Vikash and Debnath, Anil Krishna and Roy, Debashree and Rana, Shammi and Kurungot, Sreekumar and Ballav, Nirmalya} } @article {45500, title = {Integrative omics analysis in Pandanus odorifer (Forssk.) Kuntze reveals the role of Asparagine synthetase in salinity tolerance}, journal = {Scientific Reports}, volume = {9}, year = {2019}, month = {JAN }, pages = {Article Number: 932}, type = {Article}, abstract = {

Pandanus odorifer (Forssk) Kuntze grows naturally along the coastal regions and withstands salt-sprays as well as strong winds. A combination of omics approaches and enzyme activity studies was employed to comprehend the mechanistic basis of high salinity tolerance in P. odorifer. The young seedlings of P. odorifer were exposed to 1 M salt stress for up to three weeks and analyzed using RNAsequencing (RNAseq) and LC-MS. Integrative omics analysis revealed high expression of the Asparagine synthetase (AS) (EC 6.3.5.4) (8.95 fold) and remarkable levels of Asparagine (Asn) (28.5 fold). This indicated that salt stress promoted Asn accumulation in P. odorifer. To understand this further, the Asn biosynthesis pathway was traced out in P. odorifer. It was noticed that seven genes involved in Asn bisynthetic pathway namely glutamine synthetase (GS) (EC 6.3.1.2) glutamate synthase (GOGAT) (EC 1.4.1.14), aspartate kinase (EC 2.7.2.4), pyruvate kinase (EC 2.7.1.40), aspartate aminotransferase (AspAT) (EC 2.6.1.1), phosphoenolpyruvate carboxylase (PEPC) (EC 4.1.1.31) and AS were up-regulated under salt stress. AS transcripts were most abundant thereby showed its highest activity and thus were generating maximal Asn under salt stress. Also, an up-regulated Na+/H+ antiporter (NHX1) facilitated compartmentalization of Na+ into vacuoles, suggesting P. odorifer as salt accumulator species.

}, issn = {2045-2322}, doi = {10.1038/s41598-018-37039-y}, author = {Rashmi, Deo and Barvkar, Vitthal T. and Nadaf, Altafhusain and Mundhe, Swapnil and Kadoo, Narendra Y.} } @article {46222, title = { Intermolecular acyl-transfer reactions in molecular crystals }, journal = {Accounts of Chemical Research}, volume = {52}, year = {2019}, month = {FEB}, pages = {437-446}, type = {Article}, abstract = {

CONSPECTUS: It is far more difficult to recognize and predict the chemical reactions that a molecule of an organic compound can undergo in crystalline (solid) state as compared to the solution state (the "organic functional group" approach), since the published data on solid-state structure reactivity investigations and correlations are scant. The discovery of the first intermolecular acyl-transfer reaction in molecular crystals of racemic 2,4-di-O-benzoyl-myo-inositol-1,3,5-orthoformate (DiBz) during our attempts to develop methods for the synthesis of phosphoinositols, motivated us to find other molecular crystals capable of supporting similar reactions. Small changes to the molecular structure of DiBz yielded analogues with different crystal structures which showed varying degrees of acyl transfer reactivity as compared to the crystals of DiBz. A systematic investigation of the structures, polymorphism, cocrystallization behavior, and the corresponding reactivity of these crystals allowed us to correlate the acyl transfer reactivity with their structures and inherent noncovalent interactions and provided crucial insights into the mechanism of these reactions. Polymorphs or cocrystals of these compounds exhibited dissimilar reactivities due to differences in the molecular conformation and/or arrangements in their crystals. The knowledge of phase transitions between polymorphs enabled us to control and tune the reactivity in the solid state. We could identify three conditions essential for intermolecular acyl transfer: (i) favorable relative geometry of the electrophile (ester C=O) and the nucleophile (OH), (ii) noncovalent interactions (C-H center dot center dot center dot pi) between the reacting molecules which help in maintaining the facility and specificity of the reaction, and (iii) the presence of channels in the lattice which enable propagation of the reaction in the crystal. Based on this supramolecular structure reactivity correlation, we identified other molecular crystals (composed of molecules of widely different molecular structure from that of DiBz) from a survey of the Cambridge Structural Database (CSD) and predicted their acyl transfer reactivity. The increased availability of user-friendly modern X-ray diffractometers and related software has enabled efficient collection, analysis and interpretation of single crystal X-ray diffraction data, essential for such studies. The rapidly expanding CSD facilitates the identification of crystals with similar structures and reactivity patterns. In a wider perspective, facile reactions in molecular crystals fascinate chemists because these reactions usually exhibit unique product selectivity and have the potential to be developed as sustainable green reactions. We are optimistic that similar approaches for the study of other group transfer reactions in molecular crystals would augment and widen the scope of chemical reactions in molecular crystals in particular and the solid state in general. The ability to predict the reactivity of molecules in their crystals could find applications in organic synthesis, material science and industry. Realization of the involvement of inositol derivatives in cellular processes led to the discovery of cellular signal transduction mechanisms. The ability of inositol derivatives to support facile acyl-transfer reactions in the crystalline state might well have opened a new avenue for research in the area of organic solid-state reactions.

}, doi = {10.1021/acs.accounts.8b00557}, author = {Shashidhar, Mysore S. and Krishnaswamy, Shobhana} } @article {45515, title = {Interplay between membrane curvature and cholesterol: role of palmitoylated caveolin-1}, journal = {Biophysical Journal}, volume = {116}, year = {2019}, month = {JAN }, pages = {69-78}, type = {Article}, abstract = {

Caveolin-1 (cav-1) is an important player in cell signaling and endocytosis that has been shown to colocalize with cholesterol-rich membrane domains. Experimental studies with varying cav-1 constructs have suggested that it can induce both cholesterol clustering and membrane curvature. Here, we probe the molecular origin of membrane curvature and cholesterol clustering by cav-1 by using coarse-grain molecular dynamics simulations. We have performed a series of simulations of a functionally important cav-1 construct, comprising the membrane-interacting domains and a C-terminal palmitoyl tail. Our results suggest that cav-1 is able to induce cholesterol clustering in the membrane leaflet to which it is bound as well as the opposing leaflet. A positive membrane curvature is observed upon cav-1 binding in cholesterol-containing bilayers. Interestingly, we observe an interplay between cholesterol clustering and membrane curvature such that cav-1 is able to induce higher membrane curvature in cholesterol-rich membranes. The role of the cav-1 palmitoyl tail is less clear and appears to increase the membrane contacts. Further, we address the importance of the secondary structure of cav-1 domains and show that it could play an important role in membrane curvature and cholesterol clustering. Our work is an important step toward a molecular picture of caveolae and vesicular endocytosis.

}, issn = {0006-3495}, doi = {10.1016/j.bpj.2018.11.3127}, author = {Krishna, Anjali and Sengupta, Durba} } @inbook {47474, title = {Introduction}, booktitle = {Fundamentals and Sensing Applications of 2D Materials}, number = {Woodhead Publishing Series in Electronic and Optical Materials}, year = {2019}, pages = {1-3}, publisher = {Elsevier}, organization = {Elsevier}, abstract = {The book provides comprehensive and updated research contribution about advances in synthesis/growth of 2D materials for various sensor applications, their working principles, and mechanism behind the sensor as well physics and chemistry of materials.}, doi = {10.1016/B978-0-08-102577-2.00001-4}, author = {Morgan, Hywel and Rout, Chandra S. and Late, Dattatray J.} } @article {45551, title = {Investigation of structural and saccharide binding transitions of Bauhinia purpurea and Wisteria floribunda lectins}, journal = {Archives of Biochemistry and Biophysics}, volume = {662}, year = {2019}, month = {FEB }, pages = {134-142}, type = {Article}, abstract = {

Two novel medicinally important legume lectins from Bauhinia purpurea (BPL) and Wisteria floribunda (WFL) possessing extended sugar binding site were investigated for functional and conformational transitions using biochemical and biophysical techniques as well as bioinformatical tools. Homology model of BPL was constructed using the Schrodinger suite and docked with N-acetyl galactosamine and T-antigen disaccharide (Gal beta 1-3GalNAc alpha O-Me). The longer loop D in the structure of WFL compared to that in BPL was found to be responsible for its specificity to LacdiNac (beta-D-GalNAc-[1 -\> 4]-DGlcNAc) over Gal beta 1-3GalNAc. BPL remained functionally stable up to 40 degrees C whereas WFL remained stable upto 70 degrees C indicating the strength of the sugar binding site geometry. Both the lectins showed intense but non-specific secondary structure in the range of 65-90 degrees C. WFL showed rapid aggregation above 80 degrees C as indicated by light scattering intensity. The lectins showed simultaneous dissociation and multistate unfolding in the vicinity of GdnHCl. At pH 1.0, both the lectins exhibited molten globule like structures, which were characterized further and were found to respond in a different way towards denaturants. The results have provided valuable insights into the molecular basis of the activity and stability of the two lectins.

}, keywords = {Conformation, Homology model, Lectin, Molten globule, saccharide binding, Thermal aggregation}, issn = {0003-9861}, doi = {10.1016/j.abb.2018.12.003}, author = {Agrawal, Sanskruthi B. and Ghosh, Deepanjan and Gaikwad, Sushama M.} } @article {46095, title = {Iodine-mediated oxidative rearrangement of alpha,beta-unsaturated diaryl ketones: a facile access to 1,2-diaryl diketones}, journal = {ACS Omega}, volume = {4}, year = {2019}, month = {JUN}, pages = {9636-9644}, type = {Article}, abstract = {

A metal-free oxidative rearrangement was explored for the synthesis of 1,2-diaryl diketones by utilizing alpha, beta-unsaturated diaryl ketones and I-2/TBHP in good to high yields. The reaction proceeds via oxidative aryl migration, followed by C-C bond cleavage. A simple and high-yielding protocol was developed for the synthesis of a wide range of 1,2-diaryl diketones, which are the backbone for a variety of medicinally important molecules.

}, issn = {2470-1343}, doi = {10.1021/acsomega.9b00833}, author = {Bansode, Ajay H. and Suryavanshi, Gurunath} } @article {46214, title = {Ionic liquid-responsive phase transfer of gold nanoparticles: anionic metathesis}, journal = {Langmuir}, volume = {35}, year = {2019}, month = {JULY}, pages = {9213-9218}, type = {Article}, abstract = {

In this work, a fresh approach has been proposed for the efficient transfer of gold nanoparticles (AuNPs) from an aqueous to organic phase by the metathesis reaction or anion exchange reaction. Here, we synthesized ionic liquid 1-butyl 3-hexadecyl imidazolium bromide [C(4)C1(6I)m]-Br-stabilized AuNPs which exhibit excellent stability in solution. Transfer of Au@[C(4)C(16)Im]Br from an aqueous to organic phase was investigated by the metathesis reaction with different hydrophobic ionic liquid-forming salts such as LiNTf2, LiClO4, and KPF6. The anionic exchange process in ionic liquids at the AuNP surface to make hydrophilic to hydrophobic AuNPs is demonstrated. It was found that hydrophobic ionic liquids provide the most effective transfer of AuNPs from the aqueous to organic phase. Interestingly, we have noticed no change in color, size, and shape of AuNPs for more than a month, indicating more efficient transfer of AuNPs in organic solvents, which remained stable for over a month. The ionic liquids with anions NTf2-, ClO4-, and PF6- make the AuNP surface hydrophobic, indicating their good dispersibility in nonpolar solvents. Finally, these AuNPs exhibit excellent sensitivity toward the refractive index of organic solvents, which is correlated with the surface plasmon resonance (SPR) lambda(SPR) bands.

}, doi = {10.1021/acs.langmuir.9b01223}, author = {Thawarkar, Sachin and Nirmale, Trupti C and More, Sahebrao and Ambekar, Jalindar D and Kale, Bharat B and Khupse, Nageshwar D} } @article {46192, title = {Ionic pyridinium-oxazole dyads: design, synthesis, and application in mitochondrial imaging}, journal = {Journal of Organic Chemistry}, volume = {84}, year = {2019}, month = {FEB }, pages = {1766-1777}, type = {Article}, abstract = {

We recently developed an oxidative intramolecular 1,2-amino-oxygenation reaction, combining gold(I)/gold(III) catalysis, for accessing structurally unique ionic pyridinium-oxazole dyads (PODs) with tunable emission wavelengths. On further investigation, these fluorophores turned out to be potential biomarkers; in particular, the one containing -NMe2 functionality (NMe2-POD) was highly selective for mitochondrial imaging. Of note, because of mitochondria{\textquoteright}s involvement in early-stage apoptosis and degenerative conditions, tracking the dynamics of mitochondrial morphology with such imaging technology has attracted much interest. Along this line, we wanted to build a library of such PODs which are potential mitochondria trackers. However, Au/Selecfluor, our first-generation catalyst system, suffers from undesired fluorination of electronically rich PODs resulting in an inseparable mixture (1:1) of the PODs and their fluorinated derivatives. In our attempt to search for a better alternative to circumvent this issue, we developed a second-generation approach for the synthesis of PODs by employing Cu(II)/PhI(OAC)(2)-mediated oxidative 1,2-amino-oxygenation of alkynes. Thes newly synthesized PODs exhibit tunable emissions as well as excellent quantum efficiency up to 0.96. Further, this powerful process gives rapid access to a library of NMe2-PODs which are potential mitochondrial imaging agents. Out of the library, the randomly chosen POD-3g was studied for cell-imaging experiments which showed high mitochondrial specificity, superior photostability, and appreciable tolerance to microenvironment changes with respect to commercially available MitoTracker green.

}, issn = {0022-3263}, doi = {10.1021/acs.joc.8b02528}, author = {Shaikh, Aslam C. and Varma, Mokshada E. and Mule, Ravindra D. and Banerjee, Somsuvra and Kulkarni, Prasad P. and Patil, Nitin T.} } @article {46182, title = {Iridium(III)-catalyzed alkynylation of 2-(Hetero)arylquinazolin-4-one scaffolds via C-H bond activation}, journal = {Journal of Organic Chemistry}, volume = {84}, year = {2019}, month = {MAR }, pages = {2951-2961}, type = {Article}, abstract = {

The directed C-H alkynylation of 2-(hetero)arylquinazolin-4-ones has been explored with the ethynylbenziodoxolone reagent TIPS-EBX employing an Ir(III) catalyst. Complementary conditions for either monoalkynylation or dialkynylation have been developed. Also demonstrated is the broad scope of this reaction and the compatibility of various functional groups such as -F, -Cl, -Br, -CF3, -OMe, -NO2, and alkyl, etc.

}, issn = {0022-3263}, doi = {10.1021/acs.joc.8b02738}, author = {Rohokale, Rajendra S. and Kalshetti, Rupali G. and Ramana, Chepuri V.} } @article {47162, title = {Isolation and molecular characterization of thermophilic coprophilous fungus malbranchea cinnamomea GSMBKU from goat dung}, journal = {Journal of Pure and Applied Microbiology}, volume = {13}, year = {2019}, month = {DEC}, pages = {2227-2233}, abstract = {

Thermophilic fungi, found in the varied habitats are valuable sources for potential enzymes and other biochemical metabolites throwing challenges to the mycologists. A study of such fungi will not only enables the biochemists, microbiologists, and the biotechnologists to understand the basic molecular process but also search for novel genes, gene products and reactions. In this study, Malbranchea cinnamomea was isolated from goat dung and characterized based on its morphological and physiological characters, and later confirmed molecularly.

}, doi = {10.22207/JPAM.13.4.36 }, author = {Ajmera, Shanthipriya and Rao, V. Koteswara and Ranipadmini, V. and Merugu, Ramchander and Girisham, Sivadevuni} } @article {46775, title = {Ice templated nanocomposites containing rod-like hematite particles: Interplay between particle anisotropy and particle-matrix interactions}, journal = {Journal of Applied Physics}, volume = {128}, year = {2020}, month = {JUL }, pages = {034702}, type = {Article}, abstract = {

We demonstrate that the mechanical response of ice templated nanocomposite scaffolds prepared from ellipsoidal hematite particles is determined by both the particle aspect ratio and the interaction between the particles and the matrix polymer. We ice template aqueous dispersions of hematite particles, polyethyleneimine, and diepoxy crosslinker and crosslink the polymer in the frozen state. This protocol results in the formation of elastic macroporous monoliths capable of complete recovery from large compressive strains. Hematite particles show an inversion of their surface charge with pH: they are negatively charged at a basic pH and positively charged under acidic conditions. This allows us to change the interaction between hematite particles and crosslinked matrix polymer that they are embedded in, simply by immersing the monoliths in aqueous solutions with different pH{\textquoteright}s. We report that under basic conditions, viz, when polyethyleneimine adsorbs on the particle surface, there is a decrease in the monolith modulus with an increase in the particle aspect ratio. We demonstrate that this correlates with a change in the mechanism of monolith response: from wall compression for isotropic particles to wall bending for anisotropic particles with an aspect ratio of 4. Under acidic conditions (pH=2), where hematite particles show a positive zeta potential, the monolith modulus increases with the aspect ratio of the ellipsoidal fillers. Understanding the interplay between filler aspect ratio and filler-matrix interaction has important implications for the control of nanocomposite mechanical properties.

}, issn = {0021-8979}, doi = {10.1063/1.5144217}, author = {Kumaraswamy, Guruswamy and Suresh, Karthika and Lama, Hisay and Basavaraj, Madivala G. and Satapathy, Dillip K.} } @article {46891, title = {Identification and expression analysis of miRNAs and elucidation of their role in salt tolerance in rice varieties susceptible and tolerant to salinity}, journal = {PloS One}, volume = {15}, year = {2020}, month = {APR}, pages = {e0230958}, type = {Article}, abstract = {

Soil salinization is a serious problem for cultivation of rice, as among cereals rice is the most salt sensitive crop, and more than 40\% of the total agricultural land amounting to approximately 80 million ha the world over is salt affected. Salinity affects a plant in a varieties of ways, including ion toxicity, osmotic stress and oxidative damage. Since miRNAs occupy the top place in biochemical events determining a trait, understanding their role in salt tolerance is highly desirable, which may allow introduction of the trait in the rice cultivars of choice through biotechnological interventions. High throughput sequencing of sRNAs in the root and shoot tissues of the seedlings of the control and NaCl treated Pokkali, a salt-tolerant rice variety, identified 75 conserved miRNAs and mapped 200 sRNAs to the rice genome as novel miRNAs. Expression of nine novel miRNAs and two conserved miRNAs were confirmed by Northern blotting. Several of both conserved and novel miRNAs that expressed differentially in root and/or shoot tissues targeted transcription factors like AP2/EREBP domain protein, ARF, NAC, MYB, NF-YA, HD-Zip III, TCP and SBP reported to be involved in salt tolerance or in abiotic stress tolerance in general. Most of the novel miRNAs expressed in the salt tolerant wild rice Oryza coarctata, suggesting conservation of miRNAs in taxonomically related species. One of the novel miRNAs, osa-miR12477, also targeted L- upon salt treatment, which was confirmed by DAB staining. Thus, salt tolerance might involve miRNA-mediated regulation of 1) cellular abundance of the hormone signaling components like EREBP and ARF, 2) synthesis of abiotic stress related transcription factors, and 3) antioxidative component like LAO for mitigation of oxidative damage. The study clearly indicated importance of osa-miR12477 regulated expression of LAO in salt tolerance in the plant.

}, issn = {1932-6203}, doi = {10.1371/journal.pone.0230958}, author = {Parmar, Shaifaly and Gharat, Sachin Ashruba and Tagirasa, Ravichandra and Chandra, Tilak and Behera, Lambodar and Dash, Sushant Kumar and Shaw, Birendra Prasad} } @article {46746, title = {Imines as acceptors and donors in N-heterocyclic carbene (NHC) organocatalysis}, journal = {Chemical Communications}, volume = {56}, year = {2020}, month = {AUG }, pages = {8537-8552}, type = {Article}, abstract = {

The synthetic potential of imines as electrophiles or as a source of nucleophilic coupling partner in N-heterocyclic carbene (NHC) catalysis for the synthesis of various nitrogen heterocycles and functionalized amines is highlighted in this Feature Article. Electrophilic imines are suitable candidates for intercepting the NHC-derived acyl anions, homoenolate equivalents, and (di)enolates for the synthesis of alpha-amino ketones and a variety of lactam derivatives. Moreover, enamines generated from imines bearing alpha-hydrogen could be trapped with alpha,beta-unsaturated acylazoliums for the synthesis of functionalized dihydropyridinones. NHCs are also useful for the umpolung of imines for the generation of aza-Breslow intermediates thus leading to the synthesis of indoles, quinolines, dihydroquinoxalinesetc.A concise account of the diverse reactivity of imines in NHC catalysis has been presented.

}, issn = {1359-7345}, doi = {10.1039/d0cc03290e}, author = {Das, Tamal Kanti and Biju, Akkattu T.} } @article {46975, title = {Improving the dissolution rate of the anticancer drug dabrafenib}, journal = {Crystal Growth \& Design}, volume = {20}, year = {2020}, month = {FEB}, pages = {1035-1046}, type = {Article}, abstract = {

Dabrafenib (DBF) is an anticancer drug with selective B-Raf (BRAF) inhibition activity. In 2013, DBF was approved by the U.S. Food and Drug Administration (US-FDA) as a dabrafenib mesylate salt (DBF center dot MS). Because of insolubility in aqueous medium, specifically at the pH 4-8 biorelevant range, DBF is a Biopharmaceutics Classification System (BCS) Class II drug (i.e., low solubility and high permeability). Therefore, screening of novel salts and cocrystals was carried out using Generally Recognized as Safe (GRAS) coformers. A total of 10 salts/cocrystals including the mesylate salt were found to be stable under the crystallization conditions. Among acidic coformers, methane sulfonic acid (MS) and saccharin (SACH) formed salts, while fumaric acid (FA), succinic acid (SA), and adipic acid (ADA) gave cocrystals. However, monoamines formed a monohydrate salt where the water molecule is hydrogen bonded with the aminopyrimidine moiety of DBF. The replacement of monoamines with ethylenediamine (EN) dislocated the water molecule near the free amine of EN in the crystal structure with a change in space group from triclinic (P (1) over bar) to monoclinic (P2(1)/n). Dissolution measurements at pH 1.2 (0.1 N HCl) showed that DBF center dot EN superset of H2O dissolved rapidly compared to the DBF.MS salt (the dissolution rate of DBF center dot EN superset of H2O and DBF center dot MS is 11 and 2 times faster than that of DBF). Structure-activity relationship analysis showed that bonding of the aminopyrimidine moiety with strong hydrogen bond synthons inhibited dissolution, whereas a loosely bound or free site at the aminopyrimidine moiety enhanced the dissolution rate. Finally, a cytotoxicity study was performed for DBF, DBF center dot MS, and DBF center dot EN superset of H2O, which showed that DBF center dot EN superset of H2O is safe for normal cells and yet equally potent against cancer cells. Crystal engineering of an improved formulation of dabrafenib center dot ethylenediamine hydrate is presented as a new anticancer drug.

}, issn = {1528-7483}, doi = {10.1021/acs.cgd.9b01365}, author = {Rai, Sunil K. and Gunnam, Anilkumar and Mannava, M. K. Chaitanya and Nangia, Ashwini K.} } @article {46761, title = {In situ cross-linked nonaqueous polymer electrolyte for zinc-metal polymer batteries and hybrid supercapacitors}, journal = {Small}, volume = {16}, year = {2020}, month = {SEP}, pages = {2002528}, type = {Article}, abstract = {

This work reports the facile synthesis of nonaqueous zinc-ion conducting polymer electrolyte (ZIP) membranes using an ultraviolet (UV)-light-induced photopolymerization technique, with room temperature (RT) ionic conductivity values in the order of 10(-3)S cm(-1). The ZIP membranes demonstrate excellent physicochemical and electrochemical properties, including an electrochemical stability window of \>2.4 V versus Zn|Zn(2+)and dendrite-free plating/stripping processes in symmetric Zn||Zn cells. Besides, a UV-polymerization-assisted in situ process is developed to produce ZIP (abbreviated i-ZIP), which is adopted for the first time to fabricate a nonaqueous zinc-metal polymer battery (ZMPB; VOPO4|i-ZIP|Zn) and zinc-metal hybrid polymer supercapacitor (ZMPS; activated carbon|i-ZIP|Zn) cells. The VOPO(4)cathode employed in ZMPB possesses a layered morphology, exhibiting a high average operating voltage of approximate to 1.2 V. As compared to the conventional polymer cell assembling approach using the ex situ process, the in situ process is simple and it enhances the overall electrochemical performance, which enables the widespread intrusion of ZMPBs and ZMPSs into the application domain. Indeed, considering the promising aspects of the proposed ZIP and its easy processability, this work opens up a new direction for the emergence of the zinc-based energy storage technologies.

}, keywords = {nonaqueous electrolytes, polymer electrolytes, postlithium batteries, Supercapacitors, zinc-metal batteries}, issn = {1613-6810}, doi = {10.1002/smll.202002528, Early Access Date = JUL 2020}, author = {Vijayakumar, Vidyanand and Ghosh, Meena and Kurian, Maria and Torris, Arun and Dilwale, Swati and Badiger, V. Manohar and Winter, Martin and Nair, Jijeesh Ravi and Kurungot, Sreekumar} } @inbook {47146, title = {Indole-based subincanadine alkaloids and their biogenetic congeners }, booktitle = {Indole-based subincanadine alkaloids and their biogenetic congeners }, volume = {83}, number = {Alkaloids-Chemistry and Biology}, year = {2020}, pages = {187-223}, abstract = {

The tryptamine-derived polycyclic bridged bioactive indole alkaloids subincanadines A-G were isolated in 2002 by Ohsaki and coworkers from the bark of the Brazilian medicinal plant Aspidosperma subincanum. Kobayashi proposed that subincanadines D-F could be biosynthetically resulting from stemmadenine via two different pathways and, furthermore, that the subincanadines A-C could be biogenetically resulting from subincanadines D and E. Kam and coworkers, in their focused efforts, isolated five indole alkaloids from Malaysian Kopsia arborea species, namely valparicine, apparicine, arboridinine, arborisidine, and arbornamine in combination with subincanadine E. On the basis of structural features, it has been proposed and proved in some examples that subincanadine E is a biogenetic precursor of these five different bioactive indole alkaloids bearing complex structural architectures. All important information on isolation, characterization, bioactivity, probable biogenetic pathways, and more specifically racemic and enantioselective total synthesis of subincanadine alkaloids and their biogenetic congeners are summarized in the present chapter. Special importance is given to the total synthesis and the synthetic strategies intended therein, comprising a set of main reactions.

}, keywords = {Aspidosperma subincanum species; Bioactive indole alkaloids; Biogenesis; Congeners; Subincanadines A{\textendash}G; Total syntheses}, doi = {10.1016/bs.alkal.2019.12.001 }, author = {Kalshetti, Manojkumar Gulabrao and Argade, Narshinha Panditrao} } @article {46871, title = {Induction of somatic embryogenesis in leaf and root explants of Digitalis lanata Ehrh.: direct and indirect method}, journal = {South African Journal of Botany}, volume = {130}, year = {2020}, month = {MAY}, pages = {356-365}, type = {Article}, issn = {0254-6299}, doi = {10.1016/j.sajb.2020.01.012}, author = {Bhusare, B. P. and John, C. K. and Bhatt, V. P. and Nikam, T. D.} } @article {46725, title = {Influence of cobalt on performance of Cu-CeO2 catalysts for preferential oxidation of CO}, journal = {Journal of Rare Earths}, volume = {38}, year = {2020}, month = {SEP}, pages = {941-950}, type = {Article}, abstract = {

{Copper and cobalt oxides supported on CeO2 were investigated for preferential oxidation of carbon monoxide (CO-PROX) in the presence of excess hydrogen and CO2. (CuO)(1-x)(Co3O4)(x/3)-(CeO2)(2.5) (x = 0, 0.25, 0.50, 0.75, 0.85 and 1) catalysts were prepared by coprecipitation method. These mixed oxide catalysts were characterized by several physicochemical techniques, such as BET surface area (SBET), X-ray diffraction (XRD), high resolution transmission electron microscopy (HRTEM), temperature programmed reduction (TPR) and X-ray photoelectron spectroscopy (XPS). XRD studies show the peaks related to CuO and Co3O4 phases in copper and cobalt containing CeO2 catalysts. The average particle size of the CeO2 crystallites is in the range of 8-10 nm as evaluated from HRTEM studies. XPS studies demonstrate that Cu, Co and Ce in (CuO)(1-x)(Co3O4)(x/3)-(CeO2)(2.5) catalysts are presented in +2 and +1, +3 and +2 and +4 and +3 oxidation states, respectively. The catalyst with x = 0.75 shows better activity and selectivity towards CO-PROX. Though the catalyst with only copper (CuO-CeO2

}, keywords = {CO-PROX, Cu-CeO2, H2O addition, Methanation, XPS, XRD}, issn = {1002-0721}, doi = {10.1016/j.jre.2019.08.001}, author = {Malwadkar, Sachin and Bera, Parthasarathi and Satyanarayana, C. V. V.} } @article {46909, title = {Influence of fluorine substitution on the molecular conformation of 3 {\textquoteleft}-deoxy-3 {\textquoteleft}-fluoro-5-methyluriaine}, journal = {Acta Crystallographica Section C-Structural Chemistry}, volume = {76}, year = {2020}, month = {APR}, pages = {346+}, type = {Article}, abstract = {

{Fluorine substitutions on the furanose ring of nucleosides are known to strongly influence the conformational properties of oligonucleotides. In order to assess the effect of fluorine on the conformation of 3{\textquoteright}-deoxy-3{\textquoteright}-fluoro-5-methyluridine (T-R(F)), C-10 H13FN2O5, we studied its stereochemistry in the crystalline state using X-ray crystallography. The compound crystallizes in the chiral orthorhombic space group P2(1)2(1)2(1) and contains two symmetry-independent molecules (A and B) in the asymmetric unit. The furanose ring in molecules A and B adopts conformations between envelope (E-2, 2{\textquoteright}-endo

}, keywords = {crystal structure, fluoro nucleoside, pseudorotation parameter, sugar puckering, uridine}, issn = {2053-2296}, doi = {10.1107/S2053229620003083}, author = {Aher, Manisha N. and Erande, Namrata D. and Kumar, Vaijayanti A. and Fernandes, Moneesha and Gonnade, Rajesh G.} } @article {46977, title = {Influence of gold nanorods on the structure and photonic bandgap in a twist grain boundary phase with smectic C* blocks}, journal = {Journal of Molecular Liquids}, volume = {299}, year = {2020}, month = {FEB }, pages = {112117}, type = {Article}, abstract = {

We describe the first report of the influence of gold nanorods (GNR) on the induced twist grain boundary smectic C* (TGBC*) phase in a binary mixture of achiral bent-core and chiral linear liquid crystals. The GNR concentration-dependent phase diagram of these nanocomposites shows that the thermal range of this twist grain boundary phase having smectic C* blocks phase increases by 50\% for an intermediate composition compared to that for the host binary mixture without nanorods. The inclusion of the nanorods is seen to have substantial effect on the structural and photonic bandgap features of the TGBC* phase. For example, the helical periodidty gets altered in all the three dimensions: while those within the block undergo a huge increase, the one which is orthogonal to the blocks, shrinks. The spacing of the square grid pattern arising normal to the TGB helix direction increases for the nanocomposites getting even doubled for a certain composition, a feature evidenced by optical microscopy as well as optical diffraction. Xray diffraction clearly brings out the feature that the presence of GNR alters the thermal character of the transition between the TGBC* and the cholesteric phase. Quantitative analysis of the data indicates that the system would remain in the vicinity of a possible tricritical point, a behavior having wider ramifications to understand the underlying critical phenomenon. Based on the experimental observations, and capturing the essence of the reported adaptive defect core targeting mechanism we propose a model wherein GNRs get confined in the grain boundary region. This feature offers a potential to have periodic and anisotropic plasmonic structure arising out of the synergetic interactions between the metal nanorod and the twisted grain boundary structure. (C) 2019 Elsevier B.V. All rights reserved.

}, keywords = {3D photonic bandgap, Gold nanorods, Induced phase, TGBC* phase, Tricritical phenomena}, issn = {0167-7322}, doi = {10.1016/j.molliq.2019.112117}, author = {Sahoo, Rajalaxmi and Rao, D. S. Shankar and Hiremath, Uma S. and Yelamaggad, V. C. and Shinde, Pravin and Bhagavatula L. V. Prasad and Prasad, S. Krishna} } @article {47001, title = {Influence of the ion size on the stability of the smectic phase of ionic liquid crystals}, journal = {Soft Matter}, volume = {16}, year = {2020}, month = {JAN}, pages = {411-420}, type = {Article}, abstract = {

The thermotropic phase behavior of ionic liquids and ionic liquid crystals based on novel N-alkyl-3-methylpyridinium halides, trihalides and dichloroiodates was experimentally studied by polarized optical spectroscopy (POM) and differential scanning calorimetry (DSC) as well as by molecular dynamics (MD) simulation. In the experiments, the existence and thermal range of stability of the smectic phase of these ionic liquid crystals are found to strongly depend on the volume ratio between the cation and anion, that is their relative size. Only compounds with a relatively large volume ratio of the cation to anion, i.e., those with longer cationic alkyl chains and monoatomic halide anions, have a stable smectic A phase. Both melting points and clearing points increase with such a ratio. The MD simulation results qualitatively agree very well with the experimental data and provide molecular details which can explain the experimentally observed phenomena: the stronger van der Waals interactions from the longer alkyl chains and the stronger electrostatic interactions from the smaller anions with a higher charge density increase the stability of both the crystal phase and the smectic phase; this also prevents the ionic layers from easily mixing with the hydrophobic regions, a mechanism that ultimately leads to a nanosegregated isotropic liquid phase.

}, issn = {1744-683X}, doi = {10.1039/c9sm02115a}, author = {Cao, Wudi and Senthilkumar, Beeran and Causin, Valerio and Swamy, Vincent P. and Wang, Yanting and Saielli, Giacomo} } @article {46672, title = {Inhibition of quorum sensing, motility and biofilm formation ofpseudomonas aeruginosaby copper oxide nanostructures}, journal = {Journal of Cluster Science}, volume = {32}, year = {2020}, month = {OCT}, pages = {1531 - 1541}, type = {Article; Early Access}, abstract = {

Quorum sensing (QS) is the communication between bacterial cells governed by their population density and regulated by the genes controlling virulence factors and biofilm formation. Multiple mechanisms of biofilms are resistive to antimicrobial chemotherapy; therefore novel strategies are required to overcome its limitations. Here, we report the effect of various copper oxide nanostructures (CuO-NSs) on quorum sensing inhibition. The two-dimensional CuO-NSs such as interlaced nanodiscs, nanodiscs and leaf-shaped nanosheets are prepared via a simple chemical method. The Quorum sensing inhibition (QSI) activity of all the CuO-NS are examined using reporter strainChromobacterium violaceumCV026 andEscherichia colipSB1142. We found that the CuO-interlaced nanodisc structures exhibit better QSI activity than nanodiscs and leaf-shaped sheets. The interlaced nanodisc structures are inhibited various long-chainN-acyl homoserine lactones (AHLs) mediated QS individually and confirmed by other QS-associated phenomena forPseudomonas aeruginosa, including biofilm inhibition, inhibition of virulence factors such as pyocyanin, protease production and swarming motility. Thus QSI activity of CuO-NSs is solely dependent on specific shape offering large surface area and more active sites. The CuO-NS is effective quorum sensing inhibitors, which has potential clinical applications in the management ofP. aeruginosaassociated infections.

}, keywords = {aeruginosa, Biofilm, Nanostructures, P, quorum sensing, Virulence factors}, isbn = {1572-8862}, issn = {1040-7278}, doi = {10.1007/s10876-020-01916-2}, author = {Desai, Dnyanada G. and Swarali, H. and Navale, Govinda R. and Prabhune, A. and Late, Dattatray J. and Dharne, Mahesh S. and Walke, Pravin S.} } @article {46968, title = {Insights into the catalytic activity of Ru/NaY catalysts for efficient H-2 production through aqueous phase reforming}, journal = {Sustainable Energy \& Fuels}, volume = {4}, year = {2020}, month = {FEB }, pages = {678-690}, type = {Article}, abstract = {

Ruthenium nanoparticles supported on NaY zeolite catalysts were synthesized by a simple ion exchange method. The structural and morphological features of the catalysts were systematically investigated using numerous techniques such as N-2-sorption, XRD, CO2-TPD, H-2-TPR, TEM, SEM, ICP-OES, TGA, CHN analysis, XPS, in situ CO-FTIR and NMR spectroscopy. These novel Ru-NaY catalysts were highly active and selective for H-2 production through aqueous phase reforming (APR) of glycerol and ethylene glycol. Among the various catalysts evaluated for H-2 production, the 3 wt\% Ru-NaY catalyst demonstrated the highest catalytic performance with excellent H-2 selectivity and this catalyst exhibits better activity as compared to many state of the art catalysts reported so far. The superior catalytic activity of 3 wt\% Ru-NaY was attributed to the appropriate Ru metal loading, good metal dispersion, small size of Ru nanoparticles, better metal-support interaction, and higher availability of catalytically active sites (Ru-0) and facilitated water gas shift (WGS) reaction. This catalytic activity result clearly shows that NaY zeolite supported Ru nanoparticles catalysts have excellent potential for H-2 production from biomass-derived compounds.

}, issn = {2398-4902}, doi = {10.1039/c9se00797k}, author = {Gogoi, Pranjal and Nagpure, Atul S. and Kandasamy, Prabu and Satyanarayana, C. V. V. and Raja, Thirumalaiswamy} } @article {46828, title = {Insights of Bipolaris sorokinianasecretome-anin silicoapproach}, journal = {Biologia}, volume = {75}, year = {2020}, month = {DEC}, pages = {2367-2381}, type = {Article}, abstract = {

The plant pathogen,Bipolaris sorokiniana(teleomorph:Cochliobolus sativus), is of global concern as it attacks many economically important cereals and grasses. During the infection process, phytopathogenic fungi are known to secrete a variety of proteins collectively known as the secretome, analyzing which can help in deciphering the mechanism of fungal pathogenesis. In this study, we performedin silicosecretome analysis ofC. sativusstrain ND90Pr using established secretome prediction pipeline involving software tools such as SignalP, TargetP, TMHMM, big-PI Fungal Predictor, ProtComp, and WoLF PSORT. Using these software and other prediction criteria, we identified 196 probable secretory proteins from theB. sorokinianaproteome. Characterization of the predicted secretome revealed proteins that may have probable functions in degradation of the plant cell wall, lipids, proteins, and nucleic acids, as well as in pathogenesis and metabolism. Further, the PHI-base analysis identified 38 proteins having a possible role in pathogenicity and virulence. This study helped to predict the composition of the secretome ofB. sorokinianaand extrapolate its role in plant infection and pathogen survival. It may provide clues for developing new control strategies targeting the vital fungal secretory proteins.

}, keywords = {Cochliobolus sativus, pathogenesis, Phytopathogenic fungi, Secretory proteins, Virulence}, issn = {0006-3088}, doi = {10.2478/s11756-020-00537-4, Early Access Date = JUN 2020}, author = {Pathak, Gauri M. and Gurjar, Gayatri S. and Kadoo, Narendra Y.} } @article {46714, title = {Integrating structurally perfect s=1/2 kagome-lattice with reduced graphene oxide}, journal = {Journal of Physical Chemistry C}, volume = {124}, year = {2020}, month = {SEP}, pages = {19753-19759}, type = {Article}, abstract = {

S = 1/2 kagome-lattice hydroxychlorides are promising candidates for realizing the elusive quantum spin liquid (QSL) state. Herbertsmithite [Cu3Zn(OH)(6)Cl-2], a naturally occurring hydroxychloride mineral from the class of atacamites {[Cu-4-xMx(OH)(6)X-2] where M = Zn, Cu, Co, Ni and X = Cl, Br, I}, is one of the most appealing systems to study the QSL state because of the presence of a structurally perfect S = 1/2 kagome-lattice. It is an electrical insulator. However, realizing phase-pure herbertsmithite without imposing harsh reaction conditions remained synthetically challenging. In this work, for the first time, we have synthesized phase-pure herbertsmithite as well as its structural analogue paratacamite, [ZnxCu4-x(OH)(6)Cl-2; 0.33 = x \< 1], at ambient reaction conditions. Furthermore, taking graphene oxide (GO) as an additional precursor in the reaction mixture, we have successfully integrated phase-pure crystallites of herbertsmithite (H) and paratacamite (P) with nanosheets of semiconducting and diamagnetic reduced graphene oxide (rGO) by in situ oxidation-reduction reaction. The isolated H-rGO and P-rGO systems were found to be magnetic semiconductors inheriting strong spin frustration from H and P, and semiconductivity from rGO. The H-rGO system in particular exhibited negative Seebeck coefficient (n-type semiconductor) with a thermoelectric power factor of 0.1 mu W center dot m(-1)center dot K-2 at 400 K. We anticipate the simple chemical principles outlined in this work to be useful for studying a variety of complex QSLs including electron doping. Also, semiconducting and rather unconventional materials of such metal oxochlorides with rGO isolated here need further exploration in view of thermoelectric applications.

}, issn = {1932-7447}, doi = {10.1021/acs.jpcc.0c06564}, author = {Gupta, Kriti and Dadwal, Arun and Ninawe, Pranay and Joy, Pattayil A. and Ballav, Nirmalya} } @article {47002, title = {Integration of heterogeneous acid and base catalysis for clean synthesis of jet-fuel precursor from carbohydrates}, journal = {ChemistrySelect}, volume = {5}, year = {2020}, month = {JAN }, pages = {392-400}, type = {Article}, abstract = {

C-12 branched alkane fuel precursor was produced from carbohydrates using an efficient integrated solid acid and base catalysis approach involving: i) isomerisation-dehydration of carbohydrates to 5-(hydroxymethyl)furfural (HMF) over solid acid catalyst having both Lewis and Bronsted sites) in a biphasic MIBK (methylisobutylketone): water + DMSO solvent system and ii) Claisen-Schmidt condensation of crude HMF with MIBK over solid base catalyst. Initially, high yield of jet fuel precursor, (E)-1-(5-(hydroxymethyl)furan-2-yl)-5-methylhex-1-en-3-one from pure HMF and MIBK was achieved over basic CaMgAl(231) catalyst. The glucose dehydration to HMF was optimized in biphasic MIBK: H2O-NaCl: DMSO (8:1.5:0.5; v/v/v) system, with complete glucose conversion and 42\% HMF yield over Zr-Mont possessing both Lewis and Bronsted acid sites. In an integrated dehydration + Claisen-Schmidt condensation sequence, Zr-Mont catalyst was filtered off and the crude HMF with MIBK underwent Claisen-Schmidt condensation over CaMgAl(231) catalyst. The overall 32\% yield of Claisen-Schmidt condensation product was achieved from glucose. MIBK acting also as a product extractant, could be recovered upto 80\%.

}, keywords = {Claisen-Schmidt condensation, dehydration, integrated, jet-fuel precursor, renewable}, issn = {2365-6549}, doi = {10.1002/slct.201903735}, author = {Shinde, Suhas and Tarade, Komal and Mitra, Gaurav and Rode, Chandrashekhar} } @article {46939, title = {Intensified reactive distillation configurations for production of dimethyl ether}, journal = {Chemical Engineering and Processing-Process Intensification}, volume = {149}, year = {2020}, month = {MAR}, pages = {107824}, type = {Article}, abstract = {

The combustion properties of dimethyl ether (DME) are similar to the conventional fuels; hence it is being used as a promising green energy source. The conventional method of DME production by methanol dehydration is highly energy consuming due to the use of a series of distillation columns. In the present study, an energy efficient reactive distillation configuration is proposed for DME production which leads to higher methanol conversion with less energy requirement as compared to reported configurations. The reactive distillation (RD) and dual reaction zone reactive divided wall column (RDWC) were analyzed using steady state ASPEN simulations. Subsequently, all the design parameters were optimized by sensitivity analysis to minimize the Total Annual Cost (TAC) of the configuration. The results showed that the RD column is more energy efficient than RDWC as it requires 10.68 \% less TAC. The proposed RD and dual reaction zone RDWC configurations were found to have less specific energy requirements and less cost per kg of DME than any other configuration reported earlier.

}, keywords = {Energy efficient configuration, Reactive distillation, Reactive divided wall column, Total annual cost}, issn = {0255-2701}, doi = {10.1016/j.cep.2020.107824}, author = {Gor, Nikhil K. and Mali, Nilesh A. and Joshi, Sunil S.} } @article {46710, title = {Interaction of Tau with the chemokine receptor, CX3CR1 and its effect on microglial activation, migration and proliferation}, journal = {Cell and Bioscience}, volume = {10}, year = {2020}, month = {SEP}, pages = {109}, type = {Review}, abstract = {

Alzheimer{\textquoteright}s disease (AD) is a neurodegenerative disease that leads to progressive loss of memory and dementia. The pathological hallmarks of AD include extracellular accumulation of amyloid-beta peptides forming senile plaques and intracellular accumulation of Tau oligomers and filamentous species. Tau is a microtubule-binding protein that stabilizes tubulin to form microtubules under physiological condition. In AD/ pathological condition, Tau detaches from microtubules and aggregates to form oligomers of different sizes and filamentous species such as paired helical filaments. Microglia are the resident brain macrophages that are involved in the phagocytosis of microbes, cellular debris, misfolded and aggregated proteins. Chemokine receptor, CX3CR1 is mostly expressed on microglia and is involved in maintaining the microglia in a quiescent state by binding to its ligand, fractalkine (CX3CL1), which is expressed in neurons as both soluble or membrane-bound state. Hence, under physiological conditions, the CX3CR1/CX3CL1 axis plays a significant role in maintaining the central nervous system (CNS) homeostasis. Further, CX3CR1/CX3CL1 signalling is involved in the synthesis of anti-inflammatory cytokines and also has a significant role in cytoskeletal rearrangement, migration, apoptosis and proliferation. In AD brain, the expression level of fractalkine is reduced, and hence Tau competes to interact with its receptor, CX3CR1. In microglia, phagocytosis and internalization of extracellular Tau species occurs in the presence of a chemokine receptor, CX3CR1 which binds directly to Tau and promotes its internalization. In this review, the pathophysiological roles of CX3CR1/fractalkine signalling in microglia and neurons at different stages of Alzheimer{\textquoteright}s disease and the possible role of CX3CR1/Tau signalling has been widely discussed.

}, keywords = {Alzheimer{\textquoteright}s disease, CX3CR1 receptor, Fractalkine, microglia, Neuron, Tau}, doi = {10.1186/s13578-020-00474-4}, author = {Chidambaram, Hariharakrishnan and Das, Rashmi and Chinnathambi, Subashchandrabose} } @article {46926, title = {Investigating effect of strain on electronic and optical properties of lead free double perovskite Cs2AgInCl6 solar cell compound: A first principle calculation}, journal = {Journal of Alloys and Compounds}, volume = {817}, year = {2020}, month = {MAR}, pages = {152758}, type = {Article}, abstract = {

Despite serious problems associated with toxicity of lead, lead halide perovskite based solar cells have resulted with remarkable efficiency and hence gained much interest. To overcome this aspect, numerous solutions are attempted by researchers which include the development of new environmental friendly lead free double perovskite (DP) photovoltaic materials. Enlightening on the same line, we report first principle calculations on electronic and optical properties of Cs2AgInCl6 solar photovoltaic materials. Present opto-electronic computations for lead free DP compound, have been performed using the full potential linearized augmented plane wave method. In present investigations, we have adopted exchange and correlation potentials prescribed by Perdew et al. and the most accurate Tran-Blaha modified Becke-Johnson. Both exchange and correlation potential computations are performed with and without spin orbit coupling. Results obtained for electronic and optical properties are validated by systematic comparison with available experimental data. Reasonable reconciliation between investigated results and the available experimental data, endorse accuracy of present computations. To identify the effect of strain on energy gap and hence on the optical properties of Cs2AgInCl6 compound, computations of electronic and optical properties have also been performed under the different values of strain application. (C) 2019 Elsevier B.V. All rights reserved.

}, keywords = {Density functional theory, Electronic Structure, Optical properties, solar cells}, issn = {0925-8388}, doi = {10.1016/j.jallcom.2019.152758}, author = {Soni, Amit and Bhamu, K. C. and Sahariya, Jagrati} } @article {46640, title = {Investigation of bond topological and electrostatic properties of plumbagin molecule: an experimental and theoretical charge density study}, journal = {Journal of Molecular Structure}, volume = {1220}, year = {2020}, month = {NOV}, pages = {128714}, type = {Article}, abstract = {

Plumbagin is a naturally occurring derivative with several medicinal properties including antioxidants, antifungal, antimalarial, leprosy and antitumor properties; their structural and electrostatic properties are yet to be determined. The crystal structure of plumbagin has been solved; it shows that the compound crystallizes in P2(1)/c space group with two molecules in the asymmetric unit. The electron density distribution of both molecules have determined from multipole model refinement. Among all the C-O bonds of both molecules (I \& II), the OH group connected C-O bond and the methyl group connected C-C bond exhibits less electron density and the negative Laplacian of electron density as well. Further, the electrostatic potential (ESP) surface of two plumbagin molecules show some difference in their electronegative regions. The carbonyl O-atoms exhibit high electronegative ESP regions which are the key reactive locations of plumbagin when bind with the active site of target protein and in the ESP map, an aromatic pi-cloud also observed in one of the molecule. The electron density distribution of O-H center dot center dot center dot O intermolecular interactions between the molecules I and II, reveals that these interactions are found very stronger than the other interactions in the crystal. (C) 2020 Elsevier B.V. All rights reserved.

}, keywords = {Dipole moment, Electron density, Electrostatic potential, intermolecular interactions, Plumbagin}, issn = {0022-2860}, doi = {10.1016/j.molstruc.2020.128714}, author = {Kalaiarasi, Chinnasamy and Sivanandam, Magudeeswaran and Suganya, Suresh and Christy, George and Gonnade, Rajesh G. and Hathwar, Venkatesha R. and Kumaradhas, Poomani} } @article {46798, title = {Iron-catalyzed C(sp(2))-H alkylation of indolines and benzo[h]quinoline with unactivated alkyl chlorides through chelation assistance}, journal = {ACS Catalysis}, volume = {10}, year = {2020}, month = {JUL }, pages = {7312-7321}, type = {Article}, abstract = {

Regioselective C-H bond alkylation of indolines and benzo[h]quinoline with a wide range of unactivated and highly demanded primary and secondary alkyl chlorides is accomplished using a low-cost iron catalyst. This reaction tolerates diverse functionalities, such as C(sp(2))-Cl, fluoro, alkenyl, silyl, ether, thioether, pyrrolyl, and carbazolyl groups including cyclic and acyclic alkyls as well as alkyl-bearing fatty-alcohol and polycyclic-steroid moieties. The demonstrated iron-catalyzed protocol proceeded via either a five-membered or a six-membered metallacycle. Intriguingly, the C-7-alkylated indolines can be readily functionalized into free-NH indolines/indoles and tryptamine derivatives. A detailed mechanistic investigation highlights the participation of an active Fe(I) catalyst and the involvement of a halogen-atom transfer process via a single-electron-based mechanism. Deuterium labeling and kinetics analysis indicate that the C-H metalation of indoline is the probable turnover-limiting step. Overall, the experimental and theoretical studies supported an Fe(I)/Fe(III) pathway for the alkylation reaction comprising the two-step, one-electron oxidative addition of alkyl chloride.

}, keywords = {alkyl chlorides, Alkylation, C-H activation, chelation assistance, indolines, iron}, issn = {2155-5435}, doi = {10.1021/acscatal.0c02030}, author = {Jagtap, Rahul A. and Samal, Pragnya Paramita and Vinod, C. P. and Krishnamurty, Sailaja and Punji, Benudhar} } @article {46745, title = {Iron-catalyzed direct julia-type olefination of alcohols}, journal = {Journal of Organic Chemistry}, volume = {85}, year = {2020}, month = {AUG }, pages = {9876-9886}, type = {Article}, abstract = {

Herein, we report an iron-catalyzed, convenient, and expedient strategy for the synthesis of styrene and naphthalene derivatives with the liberation of dihydrogen. The use of a catalyst derived from an earth-abundant metal provides a sustainable strategy to olefins. This method exhibits wide substrate scope (primary and secondary alcohols) functional group tolerance amino, nitro, halo, alkoxy, thiomethoxy, and S- and N-heterocyclic compounds) that can be scaled up. The unprecedented synthesis of 1-methyl naphthalenes proceeds via tandem methenylation/double dehydrogenation. Mechanistic study shows that the cleavage of the C-H bond of alcohol is the rate-determining step.

}, issn = {0022-3263}, doi = {10.1021/acs.joc.0c01173}, author = {Landge, Vinod G. and Babu, Reshma and Yadav, Vinita and Subaramanian, Murugan and Gupta, Virendrakumar and Balaraman, Ekambaram} } @article {47140, title = {Isolation of potent alpha-glucosidase inhibitor from a novel marine bacterium Arthrobacter enclensis}, journal = {SN Applied Sciences}, volume = {2}, year = {2020}, month = {FEB}, pages = {Article number: 474}, abstract = {

Alpha-glucosidases are involved in the hydrolyzation of glycosidic bond of di- or oligo-saccharides into mono-saccharides, thus help in the breakdown and absorption of sugars. Inhibition of alpha-glucosidases by inhibitors tend to slow break down and release of sugars into the bloodstream and can be used as therapeutic agents in the treatment of diabetes and obesity. In particular, some of the inhibitors are used in the treatment mainly acarbose, voglibose, and miglitol. In this study, we have reported the alpha-glucosidase inhibitory compound from a newly described marine bacterium Arthrobacter enclensis. The purified compound from A. enclensis was identified by HPLC, and further FTIR and tandem mass spectrometry (MS/MS) methods. The purified compound was annotated and identified by a Web tool CFM-ID (Competitive Fragmentation Modeling for Metabolite Identification). From analysis it was found that the compound showed high similarity with acarbose which is a C7N aminocyclitol compound. Further, we analyze the draft genome of A. enclensis using anti-SMASH. We observed that it matches the homology with biosynthetic gene cluster of acarviostatin and acarbose with 11\% and 7\% respectively. We demonstrated that, the purified compound from A. enclensis shows the inhibitory activity against alpha-glucosidase with an IC50 value of 500 {\textpm} 0.142\ μg/ml as compared to standard acarbose, which showed an IC50 value of 200 {\textpm} 0.012\ μg/ml. This result suggests that A. enclensis has a tendency to produce a C7N aminocyclitol like molecule which matched to acarbose and it uses different biosynthetic gene cluster for the synthesis of C7N aminocyclitol like molecule, which can be further used for the production and treatment purpose.

}, doi = {10.1007/s42452-020-2285-3}, author = {Mawlankar, Rahul B. and Dharne, Mahesh S. and Dastager, Syed G.} } @article {47141, title = {Isothermal cold crystallization kinetics of borassus powder/poly(lactic acid) biocomposites}, journal = {Polymer Crystallization}, volume = {3}, year = {2020}, month = {FEB}, type = {Article}, abstract = {

Poly(lactic acid) (PLA) is an important bioplastic which is semicrystalline with very slow crystallization rate. Therefore, the processed PLA products are usually amorphous and transparent with low mechanical properties. Currently, research efforts are focused on enhancing the crystallization rate of PLA. In this work, natural borassus fibers are incorporated into PLA and the isothermal cold crystallization kinetics is investigated using differential scanning calorimetry and Avrami equation. The isothermal cold crystallization studies revealed that, the relative crystallinity increases with the increasing content of borassus. The Avrami exponent {\textquotedblleft}n{\textquotedblright} was determined ~2.0 indicated the one-dimensional crystal growth with rod-like geometry. The overall crystallization rate increased due to the borassus content and was expressed by crystallization halftime (t1/2). This study clearly showed that borassus fibers act as nucleating agent.

}, doi = {10.1002/pcr2.10097}, author = {Marathe, Yogesh Nana and Chellaswamy, Ramesh and Badiger, Manohar Virupax} } @article {47437, title = {Ice-colloidal templated carbon host for highly efficient, dendrite free Li metal anode}, journal = {Carbon}, volume = {179}, year = {2021}, month = {JUL}, pages = {256-265}, type = {Article}, abstract = {

With its high theoretical specific capacity value, lithium metal itself would be an ideal anode material for rechargeable Li-ion batteries (LIBs). However, practical application of lithium metal is obstructed due to lithium dendrite growth during cycling leads to unstable SEI formation, volume fluctuation and safety hazard. Herein, we have developed a novel high surface area carbon network with both meso (\~{}20 nm) and micron (\~{}1{\textendash}2 μm) size porosity, via ice-colloidal templating, as a scaffold for stable lithium metal anode mitigating lithium dendrite formation. The 3D porous nitrogen doped carbon (3D PNC) network is capable of lithium deposition equivalent to 10 mAhcm-2 at 2 mAcm-2 current density with 99.96\% coulombic efficiency for 100 cycles. Moreover, 3D PNC when subjected to 3000 h of continuous plating-stripping measurements (\~{}700 cycles) depicts the coulombic efficiency of 99.84\% with no observable dendrite growth at the current density of 2 mAcm-2 and lithium intake capacity of 5 mAhcm-2. A full cell of lithium plated 3D PNC anode with LiFePO4 shows an excellently stable performance up to 50 cycles at an input current density of 50 mAg-1, with a coulombic efficiency retention of 99.73\%.

}, doi = {10.1016/j.carbon.2021.04.021}, author = {Patrike, Apurva and Kaniyamparambil, Karthika and Wahid, Malik and Chaturvedi, Vikash and Shelke, Manjusha} } @article {47806, title = {Identification of a novel series of potent organosilicon mosquito repellents}, journal = {ACS Omega}, volume = {6}, year = {2021}, month = {NOV}, pages = {31236-31243}, type = {Article}, abstract = {Mosquito control by personal protection is one of the most efficient ways of curtailing deadly diseases such as malaria and dengue with the potential to save millions of lives per year. DEET (N,N-diethyl-3-methyl benzamide) is currently considered as the gold standard for mosquito repellents, being used for the past several decades. Control by DEET, however, is being threatened by emerging resistance among mosquitoes. To address this concern and also to improve protection times, we synthesized a novel series of 25 silicon-containing acyl piperidines using acid{\textendash}amine coupling protocol and tested their activity against Aedes aegypti in mosquito-repellent assays. Several compounds from this series appear to possess good mosquito-repellent properties. Most notably, at 0.5 mg/cm2 concentrations, the mean protection time for NDS100100 was 756 min, which was higher than that of DEET (616 min). The details of design, synthesis, and biological evaluation are discussed herein.}, doi = {10.1021/acsomega.1c04961}, author = {Kulkarni, Akshay S. and Ramesh, Remya and Walia, Safal and Sayyad, Shahebaz I. and Gathalkar, Ganesh B. and Balamkundu, Seetharamsing and Joshi, Manali and Sen, Avalokiteswar and Reddy, D. Srinivasa} } @article {47355, title = {Imidazole/4,4 {\textquoteleft}-azopyridine bridging binuclear Ru(II) complexes: design, synthesis, bimolecular interactions and cytotoxicity against HeLa cell line}, journal = {Journal of the Iranian Chemical Society}, volume = {18}, year = {2021}, month = {DEC}, type = {Article}, abstract = {

Binuclear Ru(II)-arene complexes [(eta(6)-pcym)(Flq)Ru(mu-im/mu-azpy)Ru(Flq)(eta(6)-p-cym)]Cl (C1-C8) (cym = cymene; Flq = fluoroquinolones; im = imidazole; azpy = 4,4 {\textquoteleft} azo pyridine) have been synthesized and characterized by elemental analysis, molar conductivity and various spectral techniques (ESI-MS, IR, UV-Vis and H-1-NMR). The geometry of the complexes was optimized by DFT calculations, which revealed a pseudo-octahedral coordination around each metal centre. Binding of the synthesized complexes with CT-DNA and BSA was studied spectroscopically, and it has been established that the presence of two hydrophobic planar arene moieties enhances the binding efficacies of the binuclear complexes to the macromolecules, compared to their mononuclear analogues. The results of competitive binding between C1-C8 and ethidium bromide (EB) towards DNA have shown that the complexes are able to displace EB from DNA-EB adduct and interact with DNA via intercalation. The complexes display cytotoxicity against the HeLa human cervical cancer cell lines with IC50 values in the range of 30.1-120.9 mu M.

}, keywords = {Binuclear ruthenium (II) complexes, BSA binding interactions, DFT calculations, DNA, Fluoroquinolones (FQs), HeLa human cervical carcinoma}, issn = {1735-207X}, doi = {10.1007/s13738-021-02271-3, Early Access Date = MAY 2021}, author = {Khanvilkar, Priyanka and Dash, Soumya R. and Pulipaka, Ramadevi and Shirsath, Kavita and Devkar, Ranjitsinh and Chakraborty, Debjani} } @article {47103, title = {Impingement dynamics of jets in a confined impinging jet reactor}, journal = {Industrial \& Engineering Chemistry Research}, volume = {60}, year = {2021}, month = {JAN}, pages = {969-979}, type = {Article}, abstract = {

The interaction of two impinging liquid jets in a confined impinging jet reactor (CUR) is explored. Multiphase flow simulations were performed using the volume of fluids (VOF) approach to investigate the impingement dynamics of liquid impinging jets, and single-phase CFD simulations have been performed to understand the turbulence and the mixing performance in the system. At identical inlet velocities, the liquid sheet formed on the impingement axis was found to move toward the liquid jet inlet of the lesser density fluid until reaching equilibrium. The formation and transient movement of liquid sheets are characterized for different jet velocities. An improved reactor geometry is proposed that reduces the wall effect on sheet formation and wall deposition on discharge points of jets. Upon breaking away from the impinging film, the two liquid phases are found to be intertwined in the form of ligaments and droplets after fragmentation of the sheet, providing a higher interfacial confirmed by performing high-throughput continuous antisolvent precipitation.

}, issn = {0888-5885}, doi = {10.1021/acs.iecr.0c04717}, author = {Pal, Sayan and Madane, Ketan and Mane, Mayur and Kulkarni, Amol A.} } @article {47571, title = {Implication of adsorption preferences of ions and surfactants on the shape control of gold nanoparticles: a microscopic, atomistic perspective}, journal = {Nanoscale}, volume = {13}, year = {2021}, month = {DEC }, pages = {19549-19560}, type = {Article}, abstract = {Shape modulation of nanoparticles is crucial for their tailored applications; however, it depends on surfactants, ions, reactants, and other additives present in the growth solution. Here we dissect the role of surfactants, their counterions (halide ions), silver ions, and gold reactant in gold nanoparticle anisotropic growth using polarizable surfaces and nanoseed molecular dynamics simulation models. Our planar surface models predict a 14\%-16\% increment in cetyltrimethylammonium bromide (CTAB) coverage on Au(111) and Au(100) due to the surface polarization effect. The CTAB micelle adsorbs compactly similar to that observed on non-polarizable surfaces. The cetyltrimethylammonium chloride (CTAC) micelle remains in solution leaving the polarizable gold surfaces unprotected, similar to that observed with the non-polarizable surfaces, which favors isotropic growth. The cetyltrimethylammonium iodide (CTAI) micelle adsorbs with higher surface densities than CTAB on all the surfaces. The surface polarizable penta-twinned nanoseed model predicts the total surface coverage of the cetyltrimethylammonium cation (CTA(+)), Br- and Ag+ to be around two times higher on the side as compared to the tip of the nanoseed, leading to a 2.6 times higher initial rate of adsorption of AuCl2- on the tip than on the side. Predicted CTA(+) surface densities on the tip and the side of the nanoseed are consistent with experimental results. Our simulations explain the growth mechanism of anisotropic nanoparticles and the microscopic origin of their controlled shapes.}, issn = {2040-3364}, doi = {10.1039/d1nr05244f}, author = {Meena, Santosh Kumar and Meena, Chandrakala} } @article {47601, title = {Implications of valosin-containing protein in promoting autophagy to prevent tau aggregation}, journal = {Neuroscience}, volume = {476}, year = {2021}, month = {NOV}, pages = {125-134}, type = {Review}, abstract = {and cellular degradative mechanisms modulate Tau aggregation. During aging and neu-rodegenerative disorders, the cellular proteostasis is disturbed due to impaired protective mechanisms. This results in accumulation of aberrant Tau aggregates in the neuron that leads to microtubule destabilization and neuronal degeneration. The intricate mechanisms to prevent Tau aggregation involve chaperones, autophagy, and proteasomal system have gained main focus about concerning to therapeutic intervention. However, the thor-ough understanding of other key proteins, such as Valosin-containing protein (VCP), is limited. In various neu-rodegenerative diseases, the chaperone-like activity of VCP is involved in preventing protein aggregation and mediating the degradation of aberrant proteins by proteasome and autophagy. In the case of Tau aggregation associated with Alzheimer{\textquoteright}s disease, the importance of VCP is poorly understood. VCP is known to co-localize with Tau, and alterations in VCP cause aberrant accumulation of Tau. Nevertheless, the direct mechanism of VCP in altering Tau aggregation is not known. Hence, we speculate that VCP might be one of the key modulators in preventing Tau aggregation and can disintegrate Tau aggregates by directing its clearance by autophagy. = 2021 IBRO. Published by Elsevier Ltd. All rights reserved.}, keywords = {Autophagy, segregase, Tau aggregates, Ubiquitin-proteasome system, valosin-containing protein}, issn = {0306-4522}, doi = {10.1016/j.neuroscience.2021.09.003}, author = {Chinnathambi, Subashchandrabose and Gorantla, Nalini Vijay} } @article {47122, title = {Improved photocatalytic efficiency of TiO2 by doping with tungsten and synthesizing in ionic liquid: precise kinetics-mechanism and effect of oxidizing agents}, journal = {Environmental Science and Pollution Research}, volume = {28}, year = {2021}, month = {APR}, pages = {17532-17545}, type = {Article}, abstract = {

The degradation of nitroaromatics/toxic energetic compounds contaminated water is a major cause of concern. W-doped TiO2 nanoparticles (NPs) were synthesized in ionic liquid, ethyl methyl imidazolium dicyanamide (EMIM-DCA) by a solvothermal method. The developed NPs were sintered at 500 degrees C and characterized by UV-Vis-DRS, FT-IR, FE-SEM, XRD, XPS, and BET techniques. The 30-40-nm-sized NPs were subjected to photocatalytic degradation of the toxic energetic compound, tetryl (2,4,6-trinitrophenylmethylnitramine) under UV-Vis light. Various operating parameters such as the effect of concentration of catalyst, pH of feed phase, oxidizing agents, and recycling of catalyst were studied in detail. For the first time, the degradation-mechanism pathway and kinetics of tetryl were evaluated. The degradation products were precisely analyzed by using HPLC, GC-MS, and TOC techniques. The USEPA has prescribed a drinking water limit of 0.02 mg L-1, and it was found that 0.5 g of 4\% W-TiO2 could totally degrade tetryl (50 mg L-1) within 8 h. The kinetic rate constant of 4\% W-TiO2 was 0.356 h(-1), whereas pure TiO2 showed 0.207 h(-1).

}, keywords = {Ionic liquid, Nitroaromatics, Photocatalysis, Recycling of catalyst, W-doped TiO2, wastewater}, issn = {0944-1344}, doi = {10.1007/s11356-020-12107-x, Early Access Date = JAN 2021}, author = {Raut, Sandesh S. and Kamble, Sanjay P. and Kulkarni, Prashant S.} } @article {47053, title = {Improvement in serum amylase and glucose levels in diabetic rats on oral administration of bisdemethoxycurcumin from Curcuma longa and limonoids from Azadirachta indica}, journal = {Journal of Food Biochemistry}, volume = {45}, year = {2021}, month = {APR}, pages = {e13674}, type = {Article}, abstract = {

Curcuma longa and Azadirachta indica are traditionally used in Indian cuisine and Ayurvedic medicine as nutraceuticals against diabetes. The crude C. longa isopropanol extract, bisdemethoxycurcumin (BDMC), the purified bioactive component from C. longa, and limonoids azadiradione, gedunin from A. indica, are able to inhibit in vitro the antidiabetic target human pancreatic alpha-amylase independently. However, no reports on their in vivo efficacy in animal models exist. Thus, the antidiabetic effect of these orally administered human pancreatic alpha-amylase inhibitors was performed on streptozotocin-induced Sprague-Dawley rats. Initially, the normal rats were treated with test compounds (10-100 mg/kg of body weight) in corn oil (5 ml/kg), and as no lethality was observed in these doses, further studies were carried out with lowest concentration of 10 mg/kg of body weight. A reduction in area under curve (AUC) suggested glucose-lowering effect of these compounds in starch fed diabetic rats. The efficacy study showed a significant improvement in body weight, blood glucose levels, serum amylase, and fructosamine levels as well in other serum parameters associated with diabetes with respect to liver and renal functions. Hence, under in vivo conditions, inhibition of alpha-amylase activity by BDMC and limonoids affirms it as one of the mechanisms of action resulting in reduction of blood glucose levels. Practical applications Bisdemethoxycurcumin from C. longa and limonoids, namely, azadiradione and gedunin, from A. indica are potent inhibitors of the antidiabetic target human pancreatic alpha-amylase. Oral Starch Tolerance Test (OSTT) and 28-day efficacy study to check the effect of these orally administered inhibitors in diabetic rat models showed significant improvements in serum blood glucose and amylase levels as well as in other diabetes related serum parameters, namely, bilirubin, lipids, lactate dehydrogenase, alkaline phosphatase, and urea. The study contributes to understanding the action and efficacy of these pancreatic alpha-amylase inhibitors and suggests a potential role for them as nutraceuticals/therapeutics in management of post-prandial hyperglycemia.

}, keywords = {\&\#8208, \&\#945, Amylase inhibitors, Azadiractha indica, BDMC, Curcuma longa, in vivo rat studies, Limonoids}, issn = {0145-8884}, doi = {10.1111/jfbc.13674, Early Access Date = FEB 2021}, author = {Ramkumar, Sudha and Thulasiram, V. H. and RaviKumar, Ameeta} } @article {47133, title = {Improving efficiency for removal of ammoniacal nitrogen from wastewaters using hydrodynamic cavitation}, journal = {Ultrasonics Sonochemistry}, volume = {70}, year = {2021}, month = {JAN}, pages = {105306}, type = {Article}, abstract = {

The present study reports significant improvements in the removal of ammoniacal nitrogen from wastewater which is an important problem for many industries such as dyes and pigment, distilleries and fisheries. Pilot plant studies (capacity, 1 m(3)/h) on synthetic wastewater using 4-amino phenol as model nitrogen containing organic compound and two real industrial effluents of high ammoniacal nitrogen content were carried out using hydrodynamic cavitation. Two reactor geometries were evaluated for increased efficiency in removal-orifice and vortex diode. Effect of initial concentration (100-500 mg/L), effect of pressure drop (0.5-5 bar) and nature of cavitating device (linear and vortex flow for cavitation) were evaluated along with effect of salt content, effect of hydrogen peroxide addition and aeration. Initial concentration was found to have significant impact on the extent of removal: similar to 5 g/m(3) removal for initial concentration of 100 mg/L and up to 12 g/m(3) removal at high concentration of 500 mg/L. Interestingly, significant improvement of the order of magnitude (up to 8 times) in removal of ammoniacal nitrogen could be obtained by sparging air or oxygen in hydrodynamic cavitation and a very high removal of above 80\% could be achieved. The removal of ammoniacal nitrogen by vortex diode was also found to be effective in the industrial wastewaters and results on two different effluent samples of distillery industry indicated up to 75\% removal, though with longer time of treatment compared to that of synthetic wastewater. The developed methodology of hydrodynamic cavitation technology with aeration and vortex diode as a cavitating device was found to be highly effective for improving the efficiency of the conventional cavitation methods and hence can be highly useful in industrial wastewater treatment, specifically for the removal of ammoniacal nitrogen.

}, keywords = {Amino phenol, Cavitation, Oxidation, pollution, Wastewater treatment}, issn = {1350-4177}, doi = {10.1016/j.ultsonch.2020.105306}, author = {Patil, Pravin B. and Bhandari, Vinay M. and Ranade, Vivek V.} } @article {47072, title = {Improving the optical and thermoelectric properties of Cs2InAgCl6 with heavy substitutional doping: a DFT insight}, journal = {RSC Advances}, volume = {11}, year = {2021}, month = {FEB }, pages = {5521-5528}, type = {Article}, abstract = {

The next-generation indium-based lead-free halide material Cs2InAgCl6 is promising for photovoltaic applications due to its good air stability and non-toxic behavior. However, its wide bandgap (\>3 eV) is not suitable for the solar spectrum and hence reduces its photoelectronic efficiency for device applications. Here we report a significant bandgap reduction from 2.85 eV to 0.65 eV via substitutional doping and its effects on the optoelectronic and opto-thermoelectric properties from a first-principles study. The results predict that Sn/Pb and Ga and Cu co-doping will enhance the density of states significantly near the valence band maximum (VBM) and thus reduce the bandgap via shifting the VBM upward, while alkali metals (K/Rb) slightly increase the bandgap. A strong absorption peak near the Shockley-Queisser limit is observed in the co-doped case, while in the Sn/Pb-doped case, we notice a peak in the middle of the visible region of the solar spectrum. The nature of the bandgap is indirect with Cu-Ga/Pb/Sn doping, and a significant reduction in the bandgap, from 2.85 eV to 0.65 eV, is observed in the case of Ga-Cu co-doping. We observe a significant increase in the power factor (PF) (2.03 mW m(-1) K-2) for the n-type carrier after Pb-doping, which is similar to 3.5 times higher than in the pristine case (0.6 mW m (-1) K-2) at 500 K.

}, doi = {10.1039/d0ra01840f}, author = {Bhamu, K. C. and Haque, Enamul and Praveen, C. S. and Kumar, Nandha and Yumnam, G. and Hossain, Md. Anwar and Sharma, Gautam} } @article {47125, title = {In silico studies, synthesis and antitubercular activity of some novel quinoline - azitidinone derivatives}, journal = {Current Computer-Aided Drug Design}, volume = {17}, year = {2021}, month = {JAN}, pages = {134-143}, type = {Article}, abstract = {

Background: Diarylquinolines like Bedaquiline have shown promising antitubercular activity by their action of Mycobacterial ATPase. Objective: The structural features necessary for a good antitubercular activity for a series of quinoline derivatives were explored through computational chemistry tools like QSAR and combinatorial library generation. In the current study, 3-Chloro-4-(2-mercaptoquinoline-3-yl)-1-substitutedphenylazitidin-2-one derivatives have been designed and synthesized based on molecular modeling studies as anti-tubercular agents. Methods: 2D and 3D QSAR analyses were used to designed compounds having a quinoline scaffold. The synthesized compounds were evaluated against active and dormant strains of Mycobacterium tuberculosis (MTB) H37 Ra and Mycobacterium bovis BCG. The compounds were also tested for cytotoxicity against MCF-7, A549 and Panc-1 cell lines using MTT assay. The binding affinity of designed compounds was gauged by molecular docking studies. Results: Statistically significant QSAR models generated by the SA-MLR method for 2D QSAR exhibited r(2) = 0.852, q(2) = 0.811, whereas 3D QSAR with SA-kNN showed q(2) = 0.77. The synthesized compounds exhibited MIC in the range of 1.38-14.59(mu g/ml). These compounds showed some crucial interaction with MTB ATPase. Conclusion: The present study has shown some promising results which can be further explored for lead generation.

}, keywords = {combilib, Molecular docking, mycobacterial ATPase, QSAR, Quinoline}, issn = {1573-4099}, doi = {10.2174/1573409916666200129095952}, author = {Chitre, Trupti S. and Asgaonkar, Kalyani D. and Vikhe, Amrut B. and Patil, Shital M. and Garud, Dinesh R. and Khedkar, Vijay M. and Sarkar, Dhiman and Nawale, Laxman U. and Yeware, Amar} } @article {47432, title = {In situ polymerization process: an essential design tool for lithium polymer batteries dagger}, journal = {Energy \& Environmental Science}, volume = {14}, year = {2021}, month = {MAY }, pages = {2708-2788}, type = {Review}, abstract = {

Polymer electrolytes (PEs), a type of solid-state electrolytes (SSEs), have been in contention for nearly half a century to replace organic liquid electrolytes (LEs) that are used in state-of-the-art lithium-ion batteries (LIBs). They are envisaged to accelerate the industrial-scale production of safe, energy-dense, flexible, and thin lithium polymer batteries (LPBs). LPBs are expected to be widely employed for electric propulsion and other futuristic applications, such as flexible electronics and the Internet of Things (IoT). Even though several polymer architectures and chemistries have been attempted so far, PEs that can outperform LEs remain a real challenge. Apart from inadequate Li+-ion transport properties, challenges concerning the integration of PEs and the engineering of compatible, robust, and durable interfaces and interphases at both the electrodes of LPBs must be appropriately addressed. Recently, the in situ polymerization process has been widely employed as a robust fabrication tool for surpassing the intricacies related to the integration of PEs in LPBs. Hence, in this review, we focus on the in situ polymerization processes that employ various polymerization methods (e.g., free-radical polymerization, ionic polymerization, electropolymerization, condensation polymerization, etc.), functional monomers and oligomers (e.g., acrylate, methacrylate, allyl and vinyl ethers, epoxides, etc.), and PE integration strategies for the fabrication of lithium (ion and metal) polymer batteries (LIPBs and LMPBs). Additionally, this review also evaluates the approaches that have been developed until now to implement the in situ processing of LPBs from large-sized pouch cells to flexible-/printable-batteries and even microbatteries.

}, issn = {1754-5692}, doi = {10.1039/d0ee03527k, Early Access Date = FEB 2021}, author = {Vijayakumar, Vidyanand and Anothumakkool, Bihag and Kurungot, Sreekumar and Winter, Martin and Nair, Jijeesh Ravi} } @article {46766, title = {In situ preparation of ionomer as a tool for triple-phase boundary enhancement in 3D graphene supported Pt catalyst}, journal = {Advanced Sustainable Systems}, volume = {5}, year = {2021}, month = {JAN}, pages = {2000125}, type = {Article}, abstract = {

For improving the performance of platinum electrocatalysts in polymer electrolyte membrane fuel cells (PEMFCs), it is important to enhance the Pt utilization level in the catalyst systems. A high performing electrocatalyst (Pt/3DNG) is developed for PEMFC applications by using nitrogen-doped 3D graphene (3DNG) as the support material and an in situ grafted active {\textquoteleft}{\textquoteleft}triple-phase boundary{\textquoteright}{\textquoteright} to more precisely control the formation of the proton conducting ionomer interface at the active sites. Considering the 3D morphology of the system, during the electrode fabrication for realistic single-cell evaluation, the concept of in situ generation of the proton conducting-ionomer based {\textquoteleft}{\textquoteleft}active triple-phase boundary{\textquoteright}{\textquoteright} is introduced, which could potentially replace the conventional method of using Nafion ionomer for the electrode preparation. The monomers owing to their small-size can access the pores and inner regions of the 3DNG support, which on UV-curing, undergo polymerization and transform into an ionomer with an extended interfacial network into the nanoregimes of 3DNG. Single cell evaluation of the membrane electrode assembly in a high-temperature PEMFC by using phosphoric acid doped polybenzimidazole membrane demonstrates the utility of the present strategy.

}, keywords = {electrocatalysts, fuel cells, graphene, oxygen reduction reaction}, issn = {2366-7486}, doi = {10.1002/adsu.202000125, Early Access Date = JUL 2020}, author = {Gangadharan, Pranav K. and Vijayakumar, Vidyanand and Nediyirakkal, Shijil A. and Fernandez, Roshni Tresa and Siddharthan, V. Adhrika and Kurungot, Sreekumar} } @article {47807, title = {In vitro antitubercular screening and in silico study of germacradienolide from blainvillea latifolia}, journal = {Asian Journal of Chemistry}, volume = {33}, year = {2021}, month = {JAN}, pages = {3129-3133}, type = {Article}, abstract = {Bioassay-guided isolation from acetone extract of Blainvillea latifolia yielded one compound. The acetone extract, fractions and the compound 1 were investigated for antitubercular activity against Mycobacterium tuberculosis H37Ra. Compound 1 showed the activity with IC50 and MIC values at 8.9 and >100 μg/mL. However, the acetone extract of Blainvillea latifolia was inactive against two Gram negative (E. coli, P. flurescence) and two Gram-positive (S. aureus, B. subtilis) bacterial strains. Hence, it was concluded that the extract and the compound 1 are specifically active against MTB and not against bacterial strains. Molecular docking study was performed against crucial mycobacterial target MtInhA to gain an insight into the binding mode and the thermodynamic interactions governing the binding affinity of this molecule. }, doi = {10.14233/ajchem.2021.23537}, author = {Honmore, Varsha and Kalyankar, Vidya and Natu, Arun and Khedkar, Vijay and Sarkar, Dhiman and Rojatkar, Supada} } @article {47083, title = {Influence of domestication on specialized metabolic pathways in fruit crops}, journal = {Planta}, volume = {253}, year = {2021}, month = {FEB }, pages = {61}, type = {Review}, abstract = {

Main conclusionDuring the process of plant domestication, the selection and traditional breeding for desired characters such as flavor, juiciness and nutritional value of fruits, probably have resulted in gain or loss of specialized metabolites contributing to these traits. Their appearance in fruits is likely due to the acquisition of novel and specialized metabolic pathways and their regulation, driven by systematic molecular evolutionary events facilitated by traditional breeding.AbstractPlants change their armory of specialized metabolism to adapt and survive in diverse ecosystems. This may occur through molecular evolutionary events, such as single nucleotide polymorphism, gene duplication and transposition, leading to convergent or divergent evolution of biosynthetic pathways producing such specialized metabolites. Breeding and selection for improved specific and desired traits (fruit size, color, taste, flavor, etc.) in fruit crops through conventional breeding approaches may further alter content and profile of specialized metabolites. Biosynthetic routes of these metabolites have been studied in various plants. Here, we explore the influence of plant domestication and breeding processes on the selection of biosynthetic pathways of favorable specialized metabolites in fruit crops. An orderly clustered arrangement of genes associated with their production is observed in many fruit crops. We further analyzed selection-based acquisition of specialized metabolic pathways comparing first the metabolic profiles and genes involved in their biosynthesis, followed by the genomic organization of such genes between wild and domesticated horticultural crops. Domestication of crop plants favored the acquisition and retention of metabolic pathways that enhanced the fruit value while eliminated those which produced toxic or unfavorable metabolites. Interestingly, unintentional reorganization of complex metabolic pathways by selection and traditional breeding processes has endowed us with flavorful, juicy and nutritionally rich fruits.

}, keywords = {Aroma, Domestication, Flavour, Fruit crops, Gene cluster, Specialized metabolites, Taste}, issn = {0032-0935}, doi = {10.1007/s00425-020-03554-4}, author = {Dar, M. Saleem and Dholakia, Bhushan B. and Kulkarni, Abhijeet P. and Oak, Pranjali S. and Shanmugam, Dhanasekaran and Gupta, Vidya S. and Giri, Ashok P.} } @article {47445, title = {Influence of sodium caseinate, maltodextrin, pectin and their Maillard conjugate on the stability, in vitro release, anti-oxidant property and cell viability of eugenol-olive oil nanoemulsions}, journal = {International Journal of Biological Macromolecules}, volume = {183}, year = {2021}, month = {JUL}, pages = {158-170}, type = {Article}, abstract = {

The influence of protein (sodium caseinate-SC), polysaccharide (maltodextrin-MD; pectin-PC) and their Maillard conjugates (sodium caseinate maltodextrin conjugate-SCMDC; sodium caseinate pectin conjugate-SCPCC) were studied on the physico-chemical and biological properties of eugenol nanoemulsions/powder. The chemical composition was optimized using Taguchi design. The particles size of eugenol nanoemulsions with SC, MD, PC, SCMDC and SCPCC were 104.6, 323.5, 1872, 181.7, and 454.4 nm, respectively while their zeta potentials were -31.2, -28.5, -21.4, -40.1 and -25.1 mV, respectively. Turbidity studies revealed higher stability of nanoemulsion prepared with Maillard conjugate (SCMDC) compared to protein or polysaccharides alone. The dispersion of SCMDC eugenol nanoparticles in buffer was prepared to study its stability at different pH (3.0, 5.0, and 7.0) and temperature (4{\textdegree}, 37{\textdegree}, 60 {\textdegree}C) range. In-vitro enzymatic release study showed 31 and 74\% release of eugenol after 6 h at pH 2.4 and 7.4, respectively. In vitro antioxidant capacity of SCMDC encapsulated eugenol was higher than native eugenol, as demonstrated by free radical scavenging assays. In comparison to native eugenol, E:SCMDC eugenol showed reduced toxicity. These findings suggested that nanoencapsulated eugenol (E:SCMDC) have a huge potential in nutraceutical and therapeutic applications.

}, doi = {10.1016/j.ijbiomac.2021.04.122}, author = {Nagaraju, Pramod G. and Sindhu, P. and Dubey, Tushar and Chinnathambi, Subashchandrabose and Priyadarshini, Poornima and Rao, Pooja J.} } @article {46705, title = {Injectabledextran-fluorenylmethoxycarbonylphenylalanine composite hydrogels with improved mechanical properties}, journal = {Polymer International}, volume = {70}, year = {2021}, month = {FEB}, pages = {222-229}, type = {Article}, abstract = {

Low molecular weight hydrogels are recently gaining importance owing to their applications in material sciences and biology. A new class of composite hydrogel was developed using polysaccharides such as dextran and fluorenylmethoxycarbonyl phenylalanine (FmocF) in a phosphate buffer. The molecular weight and concentration of the dextran were varied to obtain rigid but injectable hydrogels without using other crosslinking agents. From the different molecular weights of dextran studied (5k, 40k and 70k), a combination of FmocF (0.6\% w/v) and dextran 40k (0.012\% w/v) composite gels yielded a maximum value of storage modulus of approximately 1500 Pa, which is 3.5 times higher than the storage modulus of pure FmocF gels. Scanning electron microscopy of FmocF/dextran composite gels revealed highly tangled fibrous structures with dense branches and lower fiber diameter compared to pure FmocF gels. The high-intensity hydrogen-bonded N-H peak in the infrared spectra showed enhanced hydrogen bonding in FmocF/dextran composite gels compared to pure FmocF gels. The dextran acts as an impurity in the process of fibrillation, leading to a crystallographic mismatch, and densely packed thin fibers are formed. These gels exhibited gel to sol and sol to gel conversion with temperature or external stress and showed injectable behavior. (c) 2020 Society of Industrial Chemistry

}, keywords = {Dextran, Fmoc-Phe, hydrogels, injectable gels, Rheology}, issn = {0959-8103}, doi = {10.1002/pi.6118, Early Access Date = SEP 2020}, author = {Abraham, Jancy N. and Joseph, Seena and Trivedi, Rishabh and Karle, Mrunal} } @article {47117, title = {Inkjet printing of silver nanowires on flexible surfaces and methodologies to improve the conductivity and stability of the printed patterns}, journal = {Nanoscale Advances}, volume = {3}, year = {2021}, month = {JAN }, pages = {240-248}, type = {Article}, abstract = {

Silver nanowires (AgNWs) are known to be used for printing on rigid as well as flexible surfaces. Here we have developed a systematic approach for using AgNWs synthesized by the polyol method for printing on flexible surfaces using a simple inkjet printing method. Optimized ink formulation used in this work comprises a mixture of Ag NWs suspended in ethylene glycol directly taken after synthesis and isopropyl alcohol. Using such formulation saves time and loss of material while transferring to other solvents, which is the usual practice. The printed patterns demonstrate high conductivity and stability over many months, which can revolutionize the applications of functional nanomaterials in low-cost printed electronics. The importance of fragmentation of nanowires only to achieve specific aspect ratios, to facilitate easy jetting and to prevent clogging is demonstrated. Varied concentrations (10 mg mL(-1) to 50 mg mL(-1)) of Ag NWs are used in ink formulations in order to print highly conductive patterns (resistance \< 50 Omega sq(-1)) in a minimal number of passes. The same composition was also seen to facilitate simple and time-efficient nano-welding at room temperature, which improves the conductivity and stability of the printed patterns.

}, issn = {2516-0230}, doi = {10.1039/d0na00684j}, author = {Patil, Prathamesh and Patil, Suneha and Kate, Prachi and Kulkarni, Amol A.} } @article {47708, title = {An innovative light assisted production of acetic acid from CO2 and methanol: a first photocatalytic approach using a reusable cobalt(ii) molecular hybrid at atmospheric pressure}, journal = {Green Chemistry}, volume = {23}, year = {2021}, month = {NOV}, pages = {9048-9060}, type = {Article}, abstract = {Acetic acid is an important commodity chemical that is produced either by fermentation processes, or more commonly, through chemical routes such as methanol carbonylation with CO and H-2, acetaldehyde oxidation, or hydrocarbon oxidation. More recently, methanol hydrocarboxylation with CO2 and H-2 under thermal catalytic conditions has attracted interest. The synthesis of acetic acid from easily available CO2 is of great significance yet rarely reported. The present paper describes the first photocatalytic approach for the synthesis of acetic acid from methanol and CO2 under ambient reaction conditions without using molecular hydrogen. The maximum conversion of methanol achieved is 60\% with a selectivity of 81\% towards acetic acid using an octa-sulfur bound cobalt phthalocyanine (CoPc/S8) photocatalyst without an additional sacrificial electron donor. Product analysis, controlled experiments and DFT calculations suggest the formation of methylene carbene as a reactive intermediate. The developed methodology represents a potentially exciting approach for synthesizing acetic acid utilizing CO2 in a sustainable manner.}, issn = {1463-9262}, doi = {10.1039/d1gc02728j}, author = {Saini, Sandhya and Samal, Pragnya Paramita and Krishnamurty, Sailaja and Ray, Anjan and Jain, Suman L.} } @article {47107, title = {Insertion copolymerization of functional olefins: Quo Vadis?}, journal = {European Polymer Journal}, volume = {143}, year = {2021}, month = {JAN }, pages = {110183}, type = {Article}, abstract = {

Functional polyethylene is a specialty polymer with unique set of properties and caters to a niche market. Currently, it is manufactured using high-pressure, high-temperature radical polymerization, or post-reactor (indirect) modification methods. Insertion copolymerization of functional olefins with ethylene provides a low pressure, direct route to prepare functional polyethylenes. However, insertion copolymerization of functional olefins with ethylene poses several impediments and requires special considerations. This review presents the current strategies, examines the progress, and attempts to gauge the commercial potential of direct synthesis of functional polyethylene. The performance of late transition metal catalysts derived from a-diimine, imine-phenolate, phosphine-sulfonate, bis-phosphine-mono-oxide, carbene-phenolate, phosphine-phenolate and their derivatives in the insertion copolymerization of functional olefins with ethylene is evaluated. While catalyst designing is crucial, incorporation of polar olefins that can serve an additional purpose is equally important. Therefore, we have organized the review in the following sections, polar alkenes with- acrylates, acrylic acids, acetates, nitriles, ethers, halides, two functional groups, cross-linking groups, dynamic interactions/self-healing properties, additional function/purpose, renewable functional olefins, and examine the progress. Among these, acrylates have been most intensively investigated and have been successfully incorporated in the polyethylene main-chain. Ethylene, methyl acrylate copolymers prepared by direct copolymerization reveal comparable melting temperature to that of LLDPE (at similar co-monomer content) and unfold the commercial potential of these materials. Recent developments on the insertion copolymerization of renewable functional olefins and di-functional olefins have elicited significant interest. This strategy is being viewed as a means of reducing environmental impact and enabling high functional group density at the same extent of incorporation. The overview thus offers a succinct account of insertion copolymerization of functional olefins, sheds light on the copolymer microstructure/material properties, and initiates a discussion on the commercial potential of functional polyethylene.

}, keywords = {Catalyst, Functional polyethylene, functional polyolefins, Hydrophilic polyethylene, insertion copolymerization, Polyethylene}, issn = {0014-3057}, doi = {10.1016/j.eurpolymj.2020.110183}, author = {Birajdar, Rajkumar S. and Chikkali, Samir H.} } @article {47390, title = {Insights from a pan India Sero-epidemiological survey (Phenome-India Cohort) for SARS-CoV2}, journal = {eLife}, volume = {10}, year = {2021}, month = {APR }, pages = {e66537}, type = {Article}, abstract = {

To understand the spread of SARS-CoV2, in August and September 2020, the Council of Scientific and Industrial Research (India) conducted a serosurvey across its constituent laboratories and centers across India. Of 10,427 volunteers, 1058 (10.14\%) tested positive for SARS-CoV2 anti-nucleocapsid (anti-NC) antibodies, 95\% of which had surrogate neutralization activity. Three-fourth of these recalled no symptoms. Repeat serology tests at 3 (n = 607) and 6 (n = 175) months showed stable anti-NC antibodies but declining neutralization activity. Local seropositivity was higher in densely populated cities and was inversely correlated with a 30-day change in regional test positivity rates (TPRs). Regional seropositivity above 10\% was associated with declining TPR. Personal factors associated with higher odds of seropositivity were high-exposure work (odds ratio, 95\% confidence interval, p value: 2.23, 1.92-2.59, \<0.0001), use of public transport (1.79, 1.43-2.24, \<0.0001), not smoking (1.52, 1.16-1.99, 0.0257), non-vegetarian diet (1.67, 1.41-1.99, \<0.0001), and B blood group (1.36, 1.15-1.61, 0.001).

}, issn = {2050-084X}, doi = {10.7554/eLife.66537}, author = {Naushin, Salwa and Sardana, Viren and Ujjainiya, Rajat and Bhatheja, Nitin and Kutum, Rintu and Bhaskar, Akash Kumar and Pradhan, Shalini and Prakash, Satyartha and Khan, Raju and Rawat, Birendra Singh and Tallapaka, Karthik Bharadwaj and Anumalla, Mahesh and Chandak, Giriraj Ratan and Lahiri, Amit and Kar, Susanta and Mulay, Shrikant Ramesh and Mugale, Madhav Nilakanth and Srivastava, Mrigank and Khan, Shaziya and Srivastava, Anjali and Tomar, Bhawana and Veerapandian, Murugan and Venkatachalam, Ganesh and Vijayakumar, Selvamani Raja and Agarwal, Ajay and Gupta, Dinesh and Halami, Prakash M. and Peddha, Muthukumar Serva and Sundaram, Gopinath M. and Veeranna, Ravindra P. and Pal, Anirban and Agarwal, Vinay Kumar and Maurya, Anil Ku and Singh, Ranvijay Kumar and Raman, Ashok Kumar and Anandasadagopan, Suresh Kumar and Karuppanan, Parimala and Venkatesan, Subramanian and Sardana, Harish Kumar and Kothari, Anamika and Jain, Rishabh and Thakur, Anupama and Parihar, Devendra Singh and Saifi, Anas and Kaur, Jasleen and Kumar, Virendra and Mishra, Avinash and Gogeri, Iranna and Rayasam, Geethavani and Singh, Praveen and Chakraborty, Rahul and Chaturvedi, Gaura and Karunakar, Pinreddy and Yadav, Rohit and Singhmar, Sunanda and Singh, Dayanidhi and Sarkar, Sharmistha and Bhattacharya, Purbasha and Acharya, Sundaram and Singh, Vandana and Verma, Shweta and Soni, Drishti and Seth, Surabhi and Vashisht, Sakshi and Thakran, Sarita and Fatima, Firdaus and Singh, Akash Pratap and Sharma, Akanksha and Sharma, Babita and Subramanian, Manikandan and Padwad, Yogendra S. and Hallan, Vipin and Patial, Vikram and Singh, Damanpreet and Tripude, Narendra Vijay and Chakrabarti, Partha and Maity, Sujay Krishna and Ganguly, Dipyaman and Sarkar, Jit and Ramakrishna, Sistla and Kumar, Balthu Narender and Kumar, Kiran A. and Gandhi, Sumit G. and Jamwal, Piyush Singh and Chouhan, Rekha and Jamwal, Vijay Lakshmi and Kapoor, Nitika and Ghosh, Debashish and Thakkar, Ghanshyam and Subudhi, Umakanta and Sen, Pradip and Chaudhury, Saumya Ray and Kumar, Rashmi and Gupta, Pawan and Tuli, Amit and Sharma, Deepak and Ringe, Rajesh P. and Amarnarayan, D. and Kulkarni, Mahesh and Shanmugam, Dhansekaran and Dharne, Mahesh S. and Dastager, Sayed G. and Joshi, Rakesh and Patil, Amita P. and Mahajan, Sachin N. and Khan, Abujunaid Habib and Wagh, Vasudev and Yadav, Rakesh Kumar and Khilari, Ajinkya and Bhadange, Mayuri and Chaurasiya, Arvindkumar H. and Kulsange, Shabda E. and Khairnar, Krishna and Paranjape, Shilpa and Kalita, Jatin and Sastry, Narahari G. and Phukan, Tridip and Manna, Prasenjit and Romi, Wahengbam and Bharali, Pankaj and Ozah, Dibyajyoti and Sahu, Ravi Kumar and Babu, Elapavalooru Vssk and Sukumaran, Rajeev and Nair, Aiswarya R. and Valappil, Prajeesh Kooloth and Puthiyamadam, Anoop and Velayudhanpillai, Adarsh and Chodankar, Kalpana and Damare, Samir and Madhavi, Yennapu and Aggarwal, Ved Varun and Dahiya, Sumit and Agrawal, Anurag and Dash, Debasis and Sengupta, Shantanu} } @article {47602, title = {Insights into chemical reactions at the beginning of the universe: from HeH+ to H-3 (+)}, journal = {Frontiers in Chemistry}, volume = {9}, year = {2021}, month = {JUN }, pages = {679750}, type = {Article}, abstract = {At the dawn of the Universe, the ions of the light elements produced in the Big Bang nucleosynthesis recombined with each other. In our present study, we have tried to mimic the conditions in the early Universe to show how the recombination process would have led to the formation of the first ever formed diatomic species of the Universe: HeH+, as well as the subsequent processes that would have led to the formation of the simplest triatomic species: H-3 (+). We have also studied some special cases: higher positive charge with fewer number of hydrogen atoms in a dense atmosphere, and the formation of unusual and interesting linear, dicationic He chains beginning from light elements He and H in a positively charged atmosphere. For all the simulations, the ab initio nanoreactor (AINR) dynamics method has been employed.}, keywords = {ab initio molecular dynamics, ab initio nanoreactor, Density functional theory, origin of molecules in the universe, the earliest lewis acid}, issn = {2296-2646}, doi = {10.3389/fchem.2021.679750}, author = {Dash, Soumya Ranjan and Das, Tamal and Vanka, Kumar} } @article {46630, title = {Insights into the nature of self-extinguishing external donors for ziegler-natta catalysis: a combined experimental and DFT study}, journal = {ChemCatChem}, volume = {13}, year = {2021}, month = {JAN }, pages = {674-681}, type = {Article}, abstract = {

Developing donors for Ziegler-Natta (ZN) catalysis to control the polymerization reaction and produce polymers with desirable properties has always been challenging due to the multi-component nature of the catalytic systems. Here, we have developed a new synthetic protocol for making two external donors, D-1 (2,2,2-trifluoroethyl myristate) and D-2 (2,2,2-trifluoroethyl palmitate) that show self-extinguishing properties, followed by a systematic DFT study to understand this peculiar property of these donors. D-1 and D-2 can undergo parallel reactions with aluminum and titanium species present in the system to produce ketones and aldehydes, which are poisons for ZN catalytic systems, thus explaining their self-extinguishing nature. The non-covalent interaction between the long alkyl chain of the donors with the surface plays a vital role in determining the donors {\textquoteleft} self-extinguishing nature. There is a significant thermodynamic preference for the binding of the donor with the longer alkyl chain at the titanium center. The current work, therefore, provides interesting insights into how self-extinguishing donors function in ZN catalytic systems.

}, keywords = {DFT, donors, non-covalent interactions, self-extinguishing, Ziegler-Natta catalysis}, issn = {1867-3880}, doi = {10.1002/cctc.202001493, Early Access Date = NOV 2020}, author = {Vipin Raj, K. and Kumawat, Jugal and Dhamaniya, Sunil and Subaramanian, Murugan and Balaraman, Ekambaram and Kumar Gupta, Virendra and Vanka, Kumar and Grubbs, Robert H.} } @article {47754, title = {In-situ experimental and computational approach to investigate the nature of active site in low-temperature CO-PROX over CuOx-CeO2 catalyst}, journal = {Applied Catalysis A-General}, volume = {624}, year = {2021}, month = {AUG }, pages = {118305}, type = {Article}, abstract = {Preferential oxidation (PROX) of carbon monoxide (CO) in presence of excess hydrogen is a necessity to prevent poisoning of the Pt-anode by CO in PEMFCs (Polymer Electrolyte Membrane Fuel Cell). A highly active catalyst, 5 wt\% Cu-CeO2 showed 100 \% CO conversion at 65 degrees C without any undesirable oxidation of H-2. The catalyst showed no deactivation even after 100 h on stream, making it viable for practical fuel cell application. Operando EPR in the PROX reaction condition revealed highly dispersed mixed valent cations with oxygen vacancies, responsible for the low-temperature PROX activity. At the active site, both Cu and Ce ions were shown to reversibly change their valence states to facilitate the abstraction of bridging lattice oxygen for CO oxidation to CO2. This surface oxygen mediated CO oxidation was found to be much faster than that of H-2 to H2O, which could explain the complete selectivity of oxygen for CO2 formation.}, keywords = {CuOx-CeO2, interface, Oxygen vacancy, PROX, Synergistic}, issn = {0926-860X}, doi = {10.1016/j.apcata.2021.118305}, author = {Adak, Shubhadeep and Rabeah, Jabor and Ranjan, Ravi and Khan, Tuhin Suvra and Poddar, Mukesh Kumar and Gupta, Rishi Kumar and Sasaki, Takehiko and Kumar, Sagar and Bordoloi, Ankur and Gopinath, Chinnakonda S. and Bruckner, Angelika and Bal, Rajaram} } @article {47113, title = {Integrated genetic and metabolic landscapes predict vulnerabilities of temozolomide resistant glioblastoma cells}, journal = {npj Systems Biology and Applications}, volume = {7}, year = {2021}, month = {JAN }, pages = {2}, type = {Article}, abstract = {

Metabolic reprogramming and its molecular underpinnings are critical to unravel the duality of cancer cell function and chemo-resistance. Here, we use a constraints-based integrated approach to delineate the interplay between metabolism and epigenetics, hardwired in the genome, to shape temozolomide (TMZ) resistance. Differential metabolism was identified in response to TMZ at varying concentrations in both the resistant neurospheroidal (NSP) and the susceptible (U87MG) glioblastoma cell-lines. The genetic basis of this metabolic adaptation was characterized by whole exome sequencing that identified mutations in signaling pathway regulators of growth and energy metabolism. Remarkably, our integrated approach identified rewiring in glycolysis, TCA cycle, malate aspartate shunt, and oxidative phosphorylation pathways. The differential killing of TMZ resistant NSP by Rotenone at low concentrations with an IC50 value of 5 nM, three orders of magnitude lower than for U87MG that exhibited an IC50 value of 1.8 mM was thus identified using our integrated systems-based approach.

}, doi = {10.1038/s41540-020-00161-7}, author = {Immanuel, Selva Rupa Christinal and Ghanate, Avinash D. and Parmar, Dharmeshkumar S. and Yadav, Ritu and Uthup, Riya and Panchagnula, Venkateswarlu and Raghunathan, Anu} } @article {47073, title = {Interatomic Coulombic decay in Neon-Helium cluster: a complex absorbing potential based equation-of-motion coupled cluster investigation}, journal = {Molecular Physics}, volume = {119}, year = {2021}, month = {MAY}, pages = {e1884300}, type = {Article}, abstract = {

The interatomic Coulombic decay (ICD) of the Ne(2s(-1)) and Ne(2s(-1)2p(-1)) states in neon-helium dimer is studied using highly accurate complex absorbing potential based equation-of-motion coupled cluster (CAP-EOMCC) method. The ICD decay process for the Ne(2s(-1)) state in neon-helium dimer is closed at its equilibrium bond distance. However, the decay channel is open at large bond distance of 6.2 angstrom. The decay channel for the double ionised Ne(2s(-1)2p(-1)) state is open at 3.46 angstrom. From our calculations, we have noticed that the decay rate of Ne(2s(-1)2p(-1)) state in neon-helium dimer is four times faster compared to the Ne(2s(-1)) state. We have also investigated how the decay rate of Ne(2s(-1)) state in neon-helium cluster varies in the presence of different helium environment. [GRAPHICS] .

}, keywords = {double ionised state, equation-of-motion coupled cluster (EOMCC), He droplet, interatomic Coulombic decay (ICD)}, issn = {0026-8976}, doi = {10.1080/00268976.2021.1884300, Early Access Date = FEB 2021}, author = {Ghosh, Aryya and Pal, Sourav and Vaval, Nayana} } @article {47120, title = {Interconnected polyaniline nanostructures: enhanced interface for better supercapacitance retention}, journal = {Polymer}, volume = {212}, year = {2021}, month = {JAN }, pages = {123169}, type = {Article}, abstract = {

Polyaniline and its nanocomposites have emerged as desirable electrode materials for supercapacitors. However, achieving specific capacitance with long-term cyclic stability is still a challenge. The present study reports on novel hierarchically porous and cross-linked polyaniline synthesized by a method employing aniline (monomer) and phytic acid (dopant acid) in the presence of octyltrimethyl ammonium bromide (OTAB) surfactant. The electrochemical performance of the phytic acid doped sample has been compared with HCl doped samples, the former being superior, i.e., a specific capacitance of 523 and 325 F g(-1) at current densities of 0.25 and 10 A g(-1), respectively. Additionally, the same possess excellent cycling stability with retention of similar to 88\% of its initial capacitance over 10,000 charge-discharge cycles. Further, the phytic acid doped sample exhibited a lower equivalent series resistance (0.98 Omega cm(2)) than the HCl doped sample (1.26 Omega cm(2)). These results reveal the capability of the phytic acid doped hierarchical polyaniline sample as a promising active material for electrochemical applications.

}, keywords = {Cyclic stability, Hierarchical polyaniline, Supercapacitance retention}, issn = {0032-3861}, doi = {10.1016/j.polymer.2020.123169}, author = {Mooss, Vandana A. and Vijayakumar, Vidyanand and Kurungot, Sreekumar and Athawale, Anjali A.} } @article {47625, title = {Intermolecular interception of alpha-oxo gold carbenes of nitroalkyne cycloisomerization with 1, 2-benzo[d]isoxazole: synthesis of functionalized quinazoline 1-oxides}, journal = {Journal of Organic Chemistry}, volume = {86}, year = {2021}, month = {AUG }, pages = {10874-10882}, type = {Article}, abstract = {The known nitrogen-transfer reagent 1,2-benzo[d]isoxazole has been used to trap the postulated a-oxo gold carbene intermediate involved in the [Au]-catalyzed internal redox process of 2-alkynylnitrobenzenes. This process led us to develop a general convergent method for the synthesis of highly functionalized quinazoline 1-oxides.}, issn = {0022-3263}, doi = {10.1021/acs.joc.1c01221}, author = {Dhote, Pawan S. and Pund, Kishor A. and Ramana, V, Chepuri} } @article {47407, title = {Interrupting the [Au]-catalyzed nitroalkyne cycloisomerization: trapping the putative alpha-oxo gold carbene with benzo[c]isoxazole}, journal = {Organic Letters}, volume = {23}, year = {2021}, month = {APR }, pages = {2632-2637}, type = {Article}, abstract = {

The [Au]-catalyzed nitroalkyne cycloisomerization of 2-alkynylnitrobenzenes leading to anthranils has been interrupted by possible trapping of the postulated intermediate alpha-oxo gold carbene with an external nucleophile such as benzo[c]isoxazole (anthranil). At the outset, this provides a simple synthesis of highly functionalized 3-acyl-(2-formylphenyl)-2H-indazoles with the sequential C-O, C-N, and N-N bond formations. This provides indirect support for the existence of alpha-oxo gold carbenes in the [Au]-catalyzed internal redox processes of nitroalkynes.

}, issn = {1523-7060}, doi = {10.1021/acs.orglett.1c00539}, author = {Dhote, Pawan S. and Ramana, V, Chepuri} } @article {47587, title = {Intramolecularly double-donor-stabilized stannylene and its coordination towards Ag(I) and Au(I) centers}, journal = {Chemistry-An Asian Journal}, volume = {16}, year = {2021}, month = {AUG }, pages = {2118-2125}, type = {Article}, abstract = {The intramolecularly double-donor-stabilized stannylene 1 has been synthesized from the salt-metathesis reaction between two equivalents of lithium pyridine ene-amide L1 and SnCl2. Compound 1 exhibits dipolar behavior when reacted with B(C6F5)(3) leading to the zwitterionic compound 2. The reaction of 1 with one equivalent and 0.5 equivalent of AgOTf (OTf=trifluoromethane sulfonate) result in the formation of a stannylene-AgOTf complex 3 and a homoleptic distannylene-silver ionic complex 4, respectively. Analogous to complex 4, the gold(I) complex 5 has been synthesized from the reaction between two equivalents of 1 and 0.5 equivalent of AuCl.SMe2/Me3SiOTf. Complex 5 is the first example of homoleptic stannylene-Au(I) ionic complex among the very scarce reports on stannylene-gold(I) coordination complexes. All compounds have been structurally characterized using single crystal X-ray crystallography. Solution-state characterization have been performed using multinuclear NMR techniques. Detailed DFT calculations on the optimized geometries 1 o, 3 o-5 o reveal the change in sp- hybridization on the pyramidal Sn(II) center upon metal coordination and their bonding overlaps.}, keywords = {coordination, gold cation, hybridization, intramolecular donor, stannylene}, issn = {1861-4728}, doi = {10.1002/asia.202100523}, author = {Chibde, Purva and Raut, Ravindra K. and Kumar, Vikas and Deb, Rahul and Gonnade, Rajesh and Majumdar, Moumita} } @article {47751, title = {Ionic conductivity of Na3Al2P3O12 glass electrolytes role of charge compensators}, journal = {Inorganic Chemistry}, volume = {60}, year = {2021}, month = {SEP }, pages = {12893-12905}, type = {Article}, abstract = {In glasses, a sodium ion (Na+) is a significant mobile cation that takes up a dual role, that is, as a charge compensator and also as a network modifier. As a network modifier, Na+ cations modify the structural distributions and create nonbridging oxygens. As a charge compensator, Na+ cations provide imbalanced charge for oxygen that is linked between two network-forming tetrahedra. However, the factors controlling the mobility of Na+ ions in glasses, which in turn affects the ionic conductivity, remain unclear. In the current work, using high-fidelity experiments and atomistic simulations, we demonstrate that the ionic conductivity of the Na3Al2P3O12 (Si0) glass material is dependent not only on the concentration of Na+ charge carriers but also on the number of charge-compensated oxygens within its first coordination sphere. To investigate, we chose a series of glasses formulated by the substitution of Si for P in Si0 glass based on the hypothesis that Si substitution in the presence of Na+ cations increases the number of SiOAl bonds, which enhances the role of Na as a charge compensator. The structural and conductivity properties of bulk glass materials are evaluated by molecular dynamics (MD) simulations, magic angle spinning-nuclear magnetic resonance, Raman spectroscopy, and impedance spectroscopy. We observe that the increasing number of charge-imbalanced bridging oxygens (BOs) with the substitution of Si for P in Si0 glass enhances the ionic conductivity by an order of magnitudefrom 3.7 x 10(-8) S.cm(-1) to 3.3 x 10(7) S.cm(-1) at 100 degrees C. By rigorously quantifying the channel regions in the glass structure, using MD simulations, we demonstrate that the enhanced ionic conductivity can be attributed to the increased connectivity of Na-rich channels because of the increased charge-compensated BOs around the Na atoms. Overall, this study provides new insights for designing next-generation glass-based electrolytes with superior ionic conductivity for Na-ion batteries}, issn = {0020-1669}, doi = {10.1021/acs.inorgchem.1c01280}, author = {Keshri, Shweta R. and Ganisetti, Sudheer and Kumar, Rajesh and Gaddam, Anuraag and Illath, Kavya and Ajithkumar, Thalasseril G. and Balaji, Sathravada and Annapurna, K. and Nasani, Narendar and Krishnan, N. M. Anoop and Allu, Amarnath R.} } @article {47652, title = {Iron catalyzed tandem ring opening/1,6-conjugate addition of cyclopropanols with p-quinone methides: new access to gamma,gamma-diaryl ketones}, journal = {Chemical Communications}, volume = {57}, year = {2021}, month = {DEC }, pages = {13582-13585}, type = {Article}, abstract = {An iron(iii) catalyzed tandem ring opening/1,6-conjugate addition of cyclopropanols to p-quinone methides leading to gamma,gamma-diaryl ketones has been described. This catalytic protocol provides a novel and efficient method to access gamma,gamma-diaryl ketone derivatives in good to excellent yields with high functional group tolerance. Importantly, gamma,gamma-diaryl ketone can be further functionalized to give a versatile set of useful products.}, issn = {1359-7345}, doi = {10.1039/d1cc05997a}, author = {Shirsath, Sachin R. and Chandgude, Sagar M. and Muthukrishnan, M.} } @article {48397, title = {Identification and characterization of the key enzyme in the biosynthesis of the neurotoxin beta-ODAP in grass pea}, journal = {Journal of Biological Chemistry}, volume = {298}, year = {2022}, month = {MAY}, pages = {101806}, type = {Article}, abstract = {

Grass pea (Lathyrus sativus L.) is a grain legume commonly grown in Asia and Africa for food and forage. It is a highly nutritious and robust crop, capable of surviving both droughts and floods. However, it produces a neurotoxic compound, beta-N- oxalyl-L-alpha,beta-diaminopropionic acid (beta-ODAP), which can cause a severe neurological disorder when consumed as a primary diet component. While the catalytic activity associated with beta-ODAP formation was demonstrated more than 50 years ago, the enzyme responsible for this activity has not been identified. Here, we report on the identity, activity, 3D structure, and phylogenesis of this enzyme-beta-ODAP synthase (BOS). We show that BOS belongs to the benzylalcohol O-acetyltransfer-ase, anthocyanin O-hydroxycinnamoyltransferase, anthranilate N-hydroxycinnamoyl/benzoyltransferase, deacetylvindoline 4-O-acetyltransferase superfamily of acyltransferases and is structurally similar to hydroxycinnamoyl transferase. Using molecular docking, we propose a mechanism for its catalytic activity, and using heterologous expression in tobacco leaves (Nicotiana benthamiana), we demonstrate that expression of BOS in the presence of its substrates is sufficient for beta-ODAP production in vivo. The identification of BOS may pave the way toward engineering beta-ODAP-free grass pea cultivars, which are safe for human and animal consumption.

}, doi = {10.1016/j.jbc.2022.101806}, author = {Goldsmith, Moshe and Barad, Shiri and Knafo, Maor and Savidor, Alon and Ben-Dor, Shifra and Brandis, Alexander and Mehlman, Tevie and Peleg, Yoav and Albeck, Shira and Dym, Orly and Ben-Zeev, Efrat and Barbole, Ranjit S. and Aharoni, Asaph and Reich, Ziv} } @article {48155, title = {Identifying structural signature of dynamical heterogeneity via the local softness parameter}, journal = {Physical Review E}, volume = {105}, year = {2022}, month = {APR}, pages = {044604}, type = {Article}, abstract = {

In this work we study the relationship between the softness of a mean-field caging potential and dynamics at the local level. We first describe the local softness, which shows a distribution, thus identifying structural heterogeneity. We show that the lifetime of the softness parameter is connected to the lifetime of the well-known cage structure in supercooled liquids. Finally, our theory predicts that the local softness and the local dynamics is causal below the onset temperature where there is a decoupling between the short and long time dynamics, thus allowing a static description of the cage. With the decrease in temperature, the correlation between structure and dynamics increases. The study shows that at lower temperatures, the structural heterogeneity increases, and since the structure becomes a better predictor of the dynamics, it leads to an increase in the dynamical heterogeneity. We also find that the softness of a hard, immobile region evolves with time and becomes soft and eventually mobile due to the rearrangements in the neighborhood, confirming the well-known facilitation effect.

}, issn = {2470-0045}, doi = {10.1103/PhysRevE.105.044604}, author = {Sharma, Mohit and Nandi, Manoj Kumar and Bhattacharyya, Sarika Maitra} } @article {48029, title = {Immobilization of HPW on UiO-66-NH2 MOF as efficient catalyst for synthesis of furfuryl ether and alkyl levulinate as biofuel}, journal = {Molecular Catalysis}, volume = {531}, year = {2022}, month = {OCT}, pages = {112689}, type = {Article}, abstract = {

Phosphotungustic Acid (HPW) is an inorganic super acid, that is highly soluble in polar solvents limiting its applicability as acid catalysis. To overcome these limitations immobilization of HPW was carried out at room temperature by protonation of-NH2 group of UiO-66-NH2 MOF to UiO-66-NH2-HPW. ATR-FTIR spectroscopy and XPS results confirmed the protonation and chemical interaction between HPW and UiO-66-NH2. STEM-EDS mapping showed homogeneous distribution of HPW on UiO-66-NH2. BET and NH3-TPD confirmed the reduction in specific surface area, total pore volume, and increase in total acidity for UiO-66-NH2-HPW. Further, powder XRD, SEM, and HR-TEM prevailed that there is no change in phase and morphology after post-synthetic modification of UiO-66-NH2. The prepared catalyst is found to be effective for etherification and alcoholysis of furfuryl alcohol (FALc) to Furfuryl ether (FE) and Alkyl levulinate (AL). UiO-66-NH2-HPW has shown 97 mol \% FALc conversions in ethanolic media and 31 mol\% Ethyl furfuryl ether (EFE) yield and 29 mol\% Ethyl lev-ulinate (EL) yield. UiO-66-NH2-HPW is also found to be efficient for the multistep conversion of Furfural (FFR) to FALc, FE, and AL.

}, keywords = {Alcoholysis, etherification, Immobilization, Phosphotungstic acid, UiO-66-NH2-HPW}, issn = {2468-8231}, doi = {10.1016/j.mcat.2022.112689}, author = {Mulik, Nagesh and Bokade, Vijay} } @article {48406, title = {Improved mucoadhesion, permeation and in vitro anticancer potential of synthesized thiolated acacia and karaya gum combination: a systematic study}, journal = {Molecules}, volume = {27}, year = {2022}, month = {OCT}, pages = {6829}, type = {Article}, abstract = {

Thiolation of polymers is one of the most appropriate approaches to impart higher mechanical strength and mucoadhesion. Thiol modification of gum karaya and gum acacia was carried out by esterification with 80\% thioglycolic acid. FTIR, DSC and XRD confirmed the completion of thiolation reaction. Anticancer potential of developed thiomer was studied on cervical cancer cell lines (HeLa) and more than 60\% of human cervical cell lines (HeLa) were inhibited at concentration of 5 mu g/100 mu L. Immobilized thiol groups were found to be 0.8511 mmol/g as determined by Ellman{\textquoteright}s method. Cytotoxicity studies on L929 fibroblast cell lines indicated thiomers were biocompatible. Bilayered tablets were prepared using Ivabradine hydrochloride as the model drug and synthesized thiolated gums as mucoadhesive polymer. Tablets prepared using thiolated polymers in combination showed more swelling, mucoadhesion and residence time as compared to unmodified gums. Thiol modification controlled the release of the drug for 24 h and enhanced permeation of the drug up to 3 fold through porcine buccal mucosa as compared to tablets with unmodified gums. Thiolated polymer showed increased mucoadhesion and permeation, anticancer potential, controlled release and thus can be utilized as a novel excipient in formulation development.

}, keywords = {buccal tablets, enhanced permeation, ivabradine HCl, mucoadhesion, thiolated gums}, doi = {10.3390/molecules27206829}, author = {Munot, Neha and Kandekar, Ujjwala and Rikame, Chaitali and Patil, Abhinandan and Sengupta, Poulomi and Urooj, Shabana and Bilal, Anusha} } @article {48210, title = {Improvement in oxygen evolution performance of NiFe layered double hydroxide grown in the presence of 1T-Rich MoS2}, journal = {ACS Applied Materials \& Interfaces}, volume = {14}, year = {2022}, month = {JUL}, pages = {31951-31961}, type = {Article}, abstract = {

NiFe layered double hydroxide (NiFe LDH) grown in the presence of MoS2 (rich in 1T phase) shows exceptional performance metrics for alkaline oxygen evolution reaction (OER) in this class of composites. The as-prepared NiFe LDH/MoS2 composite (abbreviated as MNF) exhibits a low overpotential (eta(10)) of 190 mV; a low Tafel slope of 31 mV dec(-1); and more importantly, a high stability in its performance manifested by the delivery of current output for 45 h. It is important to note that this could be achieved with an exceedingly low loading of 0.14 mg cm(-2). The mass activity of this composite (97 A g(-1)) is about 14 times greater than that of the conventional RuO2 (7 A g(-1) ) at eta = 200 mV. When normalized with respect to the total metal content, a mass activity of 1000 A g(-1) (eta = 300 mV) was achieved. Impedance analysis further reveals that the significant reduction in charge-transfer resistance and hence high current density (5 times greater as compared to NiFe LDH at eta = 300 mV) observed for MNF is associated with interfacial adsorption kinetics of intermediates (R-1). Significant enhancement in the intrinsic activity of MNF over LDH has been observed through normalization of current with the electrochemically active surface area. Computational studies suggest that the Ni centers in the composite act as the active sites for OER, which is well-corroborated with the observed postreaction appearance of Ni3+ species.

}, keywords = {Impedance, LDH-MoS2 hybrid electrocatalyst, mass activity, OER, overpotential}, issn = {1944-8244}, doi = {10.1021/acsami.2c06210}, author = {Chakraborty, Soumita and Marappa, Shivanna and Agarwal, Sakshi and Bagchi, Debabrata and Rao, Ankit and Vinod, Chathakudath P. and Peter, Sebastian C. and Singh, Abhishek and Eswaramoorthy, Muthusamy} } @article {48028, title = {In situ direct transesterification process optimization for biodiesel production from aspergillus terreus wet biomass}, journal = {Journal of the American Oil Chemists Society}, volume = {99}, year = {2022}, month = {OCT}, pages = {52-53}, type = {Meeting Abstract}, issn = {0003-021X}, author = {Bed, Rashmi Karamchand and Ravi-Kumar, Ameeta and Kumar, V. Ravi} } @article {48132, title = {Incorporating conducting polypyrrole into a polyimide COF for carbon-free ultra-high energy supercapacitor}, journal = {Advanced Energy Materials}, volume = {12}, year = {2022}, month = {SEP}, pages = {2200754}, type = {Article}, abstract = {

Redox-active covalent organic frameworks (COFs) store charges but possess inadequate electronic conductivity. Their capacitive action works by storing H+ ions in an acidic electrolyte and is typically confined to a small voltage window (0-1 V). Increasing this window means higher energy and power density, but this risks COF stability. Advantageously, COF{\textquoteright}s large pores allow the storage of polarizable bulky ions under a wider voltage thus reaching higher energy density. Here, a COF-electrode-electrolyte system operating at a high voltage regime without any conducting carbon or redox active oxides is presented. Conducting polypyrrole (Ppy) chains are synthesized within a polyimide COF to gain electronic conductivity (approximate to 10 000-fold). A carbon-free quasi-solid-state capacitor assembled using this composite showcases high pseudo-capacitance (358 mF cm(-2)@1 mA cm(-2)) in an aqueous gel electrolyte. The synergy among the redox-active polyimide COF, polypyrrole and organic electrolytes allows a wide-voltage window (0-2.5 V) leading to high energy (145 mu Wh cm(-2)) and power densities (4509 mu W cm(-2)). Amalgamating the polyimide-COF and the polypyrrole as one material minimizes the charge and mass transport resistances. Computation and experiments reveal that even a partial translation of the modules/monomers intrinsic electronics to the COF imparts excellent electrochemical activity. The findings unveil COF-confined polymers as carbon-free energy storage materials.

}, keywords = {carbon free capacitors, cation-anion co-storage, conductivity, high energy capacitors, polypyrrole doped COFs}, issn = {1614-6832}, doi = {10.1002/aenm.202200754}, author = {Haldar, Sattwick and Rase, Deepak and Shekhar, Pragalbh and Jain, Chitvan and Vinod, Chathakudath Prabhakaran and Zhang, En and Shupletsov, Leonid and Kaskel, Stefan and Vaidhyanathan, Ramanathan} } @article {48019, title = {Indoline-based donor-pi-acceptor visible-light responsive organic dyes for dye-sensitized solar cells: co-sensitization with squaraine dye for panchromatic IPCE response}, journal = {ACS Applied Energy Materials}, volume = {5}, year = {2022}, month = {FEB}, pages = {1858-1868}, type = {Article}, abstract = {

A series of metal-free indoline-based donor-pi-acceptor (D-pi-A) visible-light active organic dyes, where an indoline unit wrapped with alkyl or alkyl and glycolic (TEG) groups is used as a donor, a mono- or bi-thiophene unit is used as a pi-spacer, and cyanoacrylic acid acts as an acceptor unit, have been designed and synthesized for dye-sensitized solar cell (DSSC) application. These dyes showed three absorption bands in a dichloromethane solution: the first and second transitions are observed in the UV (337-385 nm) and visible (477-514 nm) regions and correspond to pi-pi* and intramolecular charge transfer (ICT) transition, respectively, whereas the third absorption band obtained in the near-IR (629-758 nm) region has been observed for the first time for a D-pi-A type dye architecture. Furthermore, the ICT transition band for AKT dyes showed negative solvatochromism with increasing polarity of solvents. Photovoltaic characterizations for AKT dyes have been systematically studied with a cobalt electrolyte to evaluate the effect of thiophene incorporation and alkyl group substitution by the TEG group on the DSSC device performance. Here, AKT2 showed the highest DSSC efficiency of 3.16\% with V-OC of 0.680 V and J(SC) of 6.24 mA/cm(2) without chenodeoxycholic acid (CDCA) in the AKT dye series, whereas DSSC efficiencies for AKT dyes were not affected much upon further addition of CDCA. Furthermore, AKT dyes were co-sensitized with a complementary optical responsive indoline-based SQS4 dye and showed enhanced efficiency. The combination of AKT2/SQS4 dyes with a ratio of 1:1 showed a maximum of 5.20\% co-sensitized solar cell efficiency compared to other dye combinations with the cobalt electrolyte.

}, keywords = {Dye-sensitized solar cells, indoline-based donor-pi-acceptor dye, intramolecular charge transfer, metal-free organic dye, panchromatic-light absorption, Solvatochromism}, issn = {2574-0962}, doi = {10.1021/acsaem.1c03343}, author = {Singh, Ambarish Kumar and Nithyanandhan, Jayaraj} } @article {48156, title = {Influence of catalyst reduction temperature on autogenous glycerol hydrogenolysis over NiAl catalyst}, journal = {Asian Journal of Organic Chemistry}, volume = {11}, year = {2022}, month = {FEB}, pages = {e202100704}, type = {Article}, abstract = {

Autogenous glycerol hydrogenolysis to 1,2-propanediol by aqueous phase reforming (APR) was investigated over supported nickel catalysts. Effect of reduction temperature on physico-chemical properties of catalysts played a significant role in tuning conversion and product selectivities. The formation of nickel aluminate (NiAl2O4) spinel phase during catalyst reduction led to rearrangement of Ni species to obtain small and stable Ni particles. The catalyst activation temperature alters the extent of reduction of multivalent Ni species (Ni-0, Ni+2/+3) which facilitated glycerol dehydration and hydrogenation while suppressing C-C cleavage and thus avoiding undesirable side products. Additionally, presence of moderate Bronsted/Lewis acid ratio of the catalyst promoted higher 1,2-PDO selectivity. In-situ glycerol hydrogenolysis involves glycerol dehydration to acetol with simultaneous reforming to H-2 and CO2 and this hydrogen converts acetol to 1,2-PDO.

}, keywords = {APR, autogenous hydrogenolysis, Glycerol, Propanediols, reduction temperature, spinel}, issn = {2193-5807}, doi = {10.1002/ajoc.202100704}, author = {Pandya, Rajan and Mane, Rasika and Rode, Chandrashekhar} } @article {48356, title = {Influence of ice templating on oxygen reduction catalytic activity of metal-free heteroatom-doped mesoporous carbon derived from polypyrrole for zinc-air batteries}, journal = {Energy Technology}, volume = {10}, year = {2022}, month = {DEC}, type = {Article}, abstract = {

The development of highly active, cost-effective, and durable, noble metal-free oxygen reduction electrocatalysts is inevitable for the full-fledged implementation of fuel cells and zinc-air batteries. This work reports the synthesis of heteroatom (N, P, S)-doped metal-free mesoporous carbon-based electrocatalyst derived from polypyrrole by combining the ice templating, freeze-drying, and carbonization processes. The correlation between the structure and electrochemical activity of the polypyrrole-derived carbon-based electrocatalyst in the presence and absence of ice templating is investigated. The optimized electrocatalyst, aided by the ice-templating and freeze-drying step, shows an onset and half-wave potential (E-1/2) of 0.94 and 0.78 V vs reversible hydrogen electrode, respectively, in an alkaline electrolyte (0.1 m KOH). Later, the application of the optimized electrocatalyst is demonstrated in a primary zinc-air battery (ZAB) cell. The results prove that the ZAB device performance based on the homemade catalyst is on par with that of the state-of-the-art Pt/C cathode. The catalyst performance is correlated with the heteroatom doping and the enhanced porosity of the sample benefitted from ice templating. Ultimately, this work depicts a facile and rational synthesis of a truly metal-free electrocatalyst for the primary ZABs that can be a potential replacement for state-of-the-art systems.

}, keywords = {metal-free electrocatalysts, oxygen reduction reaction, zinc-air batteries}, issn = {2194-4288}, doi = {10.1002/ente.202200840}, author = {Kurian, Maria and Ghosh, Meena and Vijayakumar, Vidyanand and Puthiyaveetil, Priyanka Pandinhare and Torris, Arun and Kurungot, Sreekumar} } @article {48188, title = {Influence of support textural property on CO2 to methane activity of Ni/ SiO2 catalysts}, journal = {Applied Catalysis B-Environmental}, volume = {317}, year = {2022}, month = {NOV}, pages = {121692}, type = {Article}, abstract = {

In this work, we elucidated the role of physicochemical textural properties of inert support on the catalyst ac-tivity by impregnating Ni on ordered mesoporous silica (SBA-15 and MCM-41) and non-mesoporous silica (nMPS). The catalyst Ni/SBA-15 exhibited the best CO2 conversion (83\%) and product selectivity (99.9 \%) followed by Ni/MCM-41 and the least by Ni/nMPS. The difference in the nature of the catalyst, degree of nanoparticle distribution and nanoparticle encapsulation by different silica support were studied by N2 adsorption-desorption and X-ray photoelectron spectroscopy (XPS) experiments. The Operando Diffused Reflec-tance Infrared Fourier Transform Spectroscopy were used to understand the variance in reaction pathway which is accredited to the textural properties of the support. The SBA-15 supported Ni catalyst followed dissociative CO pathway while MCM-41 and nMPS reacted through associative formate mechanism as major pathway. These findings provide a novel perspective on CO2 hydrogenation over Ni-silica, allowing us to tune both activity and selectivity.

}, keywords = {CO2 methanation, DRIFTS, Mesoporous silica support, Textural properties}, issn = {0926-3373}, doi = {10.1016/j.apcatb.2022.121692}, author = {Cherevotan, Arjun and Ray, Bitan and Churipard, Sathyapal R. and Kaur, Komalpreet and Gautam, Ujjal K. and Vinod, Chathakudath P. and Peter, Sebastian C.} } @article {48187, title = {Insights into active tungsten species on Pt/W/SBA-15 catalysts for selective hydrodeoxygenation of glycerol to 1,3-propanediol}, journal = {Molecular Catalysis}, volume = {531}, year = {2022}, month = {OCT}, pages = {112704}, type = {Article}, abstract = {

Diols are important class of industrial chemicals. Their synthesis from bio-resources (instead from fossil feed-stocks) is sustainable. In this study, we probed active tungsten species on Pt/W/SBA-15 catalysts for selective synthesis of 1,3-propanediol (1,3-PDO) from aqueous glycerol through a liquid-phase hydrodeoxygenation re-action. A synergistic enhancement in glycerol conversion and 1,3-PDO selectivity was observed when both Pt and W were present on the catalyst. A volcano-shape variation followed with a gradual increase in glycerol conversion and 1,3-PDO yield with W-loading (0.25-15 wt\%) was observed. Pt dispersion and acidity of the catalyst dis-played similar variations with the W-loading confirming their critical role in the reaction. Structure-function relationships inferred that oligomeric WOx with moderate Bro center dot nsted acidity (predominant at 1 wt\% W-loading) in contact with dispersed Pt are the active species for 1,3-PDO formation and crystalline WO3 with strong Bro center dot nsted acidity (prevalent above 4 wt\% W-loading) in association with Pt nanoparticles lead to 1-propanol formation.

}, keywords = {3-Propanediol, Active sites, Glycerol, Hydrodeoxygenation, Hydrogenolysis, Supported Pt-WO x}, issn = {2468-8231}, doi = {10.1016/j.mcat.2022.112704}, author = {Bhowmik, Susmita and Enjamuri, Nagasuresh and Sethia, Govind and Akula, Venugopal and Marimuthu, Banu and Darbha, Srinivas} } @article {48161, title = {Insights on biorational potential of Ocimum gratissimum essential oil and its binary combination with monoterpene phenol for control of rice weevil (Sitophilus oryzae) and aflatoxigenic fungi.}, journal = {Food Bioscience}, volume = {50}, year = {2022}, month = {DEC}, pages = {102019}, type = {Article}, abstract = {

Food grain storage is a difficult task due to insect infestation and subsequent mycotoxin contaminations which adversely affects the nutritional quality of grains and leading to economic loss. Current research focuses on contact and fumigant toxicity effects of essential oils (EO) and aroma compounds against Sitophilus oryzae and growth inhibition of aflatoxigenic fungi. The EO of Ocimum gratissimum comprised of thymol (46.8\%), gamma-terpi-nene (14.04\%) along with o-cymene (11.76\%). Also, Cymbopogon flexuosus rich in citral (76.3\%) and geraniol (84.6\%) and Cymbopogon nardus having geraniol (49.24\%) and geranyl acetate (20.9\%) were all evaluated using a dose of 25 mu L (Conc-833.3 mu L/L air) against S. oryzae. All the compounds showed significant mortality (\>95\%) at 24 h of exposure. The insecticidal property of O. gratissimum oil chemotype showed a strong contact and fumigant toxicity against S. oryzae at a highest dose of 25 mu L (Conc-833.3 mu L/L air) within 24 h. It has been further evaluated on three aflatoxigenic fungal strains which showed reduction in growth and aflatoxin content (Aflatoxin B and G), which was markedly reduced upon the treatment. The binary mixture interaction of O. gratissimum oil with monoterpene phenol (carvacrol) was assessed and the specific binary mixture of 80:20 ratio (having additive property) acts as a contact insecticide with 100\% mortality. Hence, essential oil of less explored Ocimum species (O. gratissimum) and its binary mixture could be deployed as potential biorational for control of rice weevil (Sitophilus oryzae) and aflatoxigenic Aspergillus spp.

}, keywords = {Aflatoxigenic fungi, Binary combination, Essential oil, Ocimum gratissimum, Sitophilus oryzae}, issn = {2212-4292}, doi = {10.1016/j.fbio.2022.102019}, author = {Remesh, V. Archana and Raveendran, Ashika and Bincy, K. and Wagh, Vasudev S. and Dastager, Syed G. and Babu, C. S. Vivek} } @article {48087, title = {Instabilities as the origin of large-area self-assembled and aligned organic semiconductor nanocrystals}, journal = {ACS Applied Electronic Materials}, volume = {4}, year = {2022}, month = {APR}, pages = {1815-1822}, type = {Article}, abstract = {

Aligned nanocrystals of organic semiconductors (OSCs) are highly desirable for electronic devices and biomedical and photonic applications. Solution-based wet processing routes have the potential to produce aligned nanocrystals over large areas in small time frames. Herein, we demonstrate that by optimizing the hydrodynamic evaporative processes, controlled long-range crystalline assemblies of OSCs can be achieved (longest nanocrystal similar to 3 mm) purely through physical processes: namely, from fingering instabilities. Self-assembly is achieved here without strong noncovalent interactions such as hydrogen-bonding interactions. Experimentally our approach involves just placing a drop of a solution on an inclined substrate. Nanocrystals with widths of 300-800 nm and lengths of millimeters (length/width aspect ratios \>10(5)) are formed in less than 2-8 s. A hydrazine chemiresistive sensor based on the aligned crystalline patterns show unprecedented responsivity (similar to 10(-6)), 2 orders greater than those of stick-slip patterns. Finally, experimental parameters that need optimization to achieve nanocrystal patterns are investigated in detail and pointers to fabricate such OSC nanocrystals are provided.

}, keywords = {aligned fibers, diketopyrrolopyrrole, fingering instability, nanocrystal arrays, naphthalenediimide, organic semiconductors}, doi = {10.1021/acsaelm.2c00061}, author = {Venugopalan, Vijay and Jain, Bhanprakash and Mahale, Rajashree Y. and Subramani, Kumar and Krishnamoorthy, Kothandam} } @article {48054, title = {Integrated chemo and bio-catalyzed synthesis of 2,5-furandicarboxylic acid from fructose derived 5-hydroxymethylfurfural}, journal = {Biomass \& Bioenergy}, volume = {161}, year = {2022}, month = {JUN}, pages = {106474}, type = {Article}, abstract = {

Biomass being a renewable source of energy, has emerged as an attractive target for manufacturing valuable products. These possibilities can be explored to meet the current need for degradable plastic, 2,5-furandicarboxylic acid (FDCA). Integration of chemical and biological approaches for direct biomass conversion into FDCA was evaluated in this study. 5-hydroxymethylfurfural (5-HMF) was chemo-catalytically obtained from fructose using recyclable amberlyte IR-120 as a catalyst with \>98\% purity. Klebsiella oxytoca NCIM 2694 bacterial strain showed the potential of converting 98\% of 5-HMF into FDCA with 58\% selectivity at 96 h. With optimized conditions of pH 7, 37 degrees C, 2 g whole cells, we reported 99\% 5-HMF conversion to FDCA with 95\% selectivity at 72 h and 2667 mg L-1 yield, with 39 mg L-1 h-1 productivity. This is the highest yield obtained with the substrate concentration as high as 3000 mg L-1 reported till date. While the bacterial tolerance to 5-HMF observed was for the highest 5-HMF concentration of 4000 mg L-1, with 99\% conversion however, compromising the FDCA yield to 2447 mg L-1 and 32 mg L-1 h-1 productivity. Atom economy of 85\% and E factor of 17.71 g g-1 was obtained as a measure of its efficiency and sustainability of the process. The developed process will decrease the cost by excluding any extra nutrient supplement, complete substrate utilization, highest FDCA selectivity/productivity and higher tolerance by K. oxytoca, sequentially catalyzing the oxidations by a single route for FDCA synthesis from renewables.

}, keywords = {biocatalysis, Biodegradable polyester, Biomass, Platform chemical, Sustainability metrics}, issn = {0961-9534}, doi = {10.1016/j.biombioe.2022.106474}, author = {Parate, Roopa D. and Dharne, Mahesh S. and Rode, V. Chandrashekhar} } @article {48052, title = {Intensified hydrodynamic cavitation using vortex flow based cavitating device for degradation of ciprofloxacin}, journal = {Chemical Engineering Research \& Design}, volume = {187}, year = {2022}, month = {NOV}, pages = {623-632}, type = {Article}, abstract = {

The present work, for the first time, establishes degradation behavior of ciprofloxacin (CIP), a widely used fluoroquinolone group of antibiotics, using vortex flow based hydro-dynamic cavitation (HC) for low to high concentrations of CIP (10 and 100 mg/L). Effect of pressure on the degradation of CIP and TOC reduction was investigated on pilot plant scale (capacity 1 m3/h). Process intensifications using aeration as well as hydrogen per-oxide (H2O2) were also investigated. While aeration did not yield any significant en-hancement, process intensification using H2O2 resulted in similar to 200\% enhancement in the CIP degradation as compared to HC alone. Excellent degradations, to an extent of 79 \& 95\%, were achieved corresponding to high cavitational yields of 7.2 x 10-4 mg/J and 86.8 x 10-4 mg/J for CIP concentrations of 10 and 100 mg/L respectively using the process intensified approach of HC and H2O2, not reported so far for cavitating devices without moving ele-ments. The developed methodology demonstrated 4-7 times improvement in per-pass degradation and low cost with high efficiency compared to the conventional cavitation. The results clearly highlight utility of the process intensified approach using H2O2 for the degradation of CIP even at high concentrations, specifically important for pharmaceutical industries requiring zero liquid discharge norms.(c) 2022 Institution of Chemical Engineers. Published by Elsevier Ltd. All rights reserved.

}, keywords = {Antibiotics removal, ciprofloxacin, Degradation, Oxidation, Wastewater treatment}, issn = {0263-8762}, doi = {10.1016/j.cherd.2022.09.027}, author = {Patil, Pravin B. and Thanekar, Pooja and Bhandari, Vinay M.} } @article {48362, title = {Interdigitated flow field impact on mass transport and electrochemical reaction in high-temperature polymer electrolyte fuel cell}, journal = {Journal of Power Sources}, volume = {532}, year = {2022}, month = {JUN }, pages = {231319}, type = {Article}, abstract = {

The enhanced performance of Polybenzimidazole (PBI) based high-temperature polymer electrolyte fuel cell (HT-PEFC) with interdigitated flow field over the other flow fields can be a consequence of higher average pressure developed on the flow field due to dead end in the channels or faster mass transport due to pressuredriven convection in the gas diffusion layer (GDL). In the present study, the effect of average pressure on the flow field and mass transport mechanism in the GDL on the HT-PEFC performance have been systematically decoupled. Three-dimensional simulation validated by experimental studies confirm that the enhanced performance in case of the interdigitated flow field is due to faster mass transport in the GDL and not due to higher average gas pressure. The simulation studies are performed on the interdigitated flow field and compared against the parallel flow field to have an insight into the effect of key operating and geometric parameters. There exists an optimum value for channel to rib ratio and current density saturates after an air stoichiometry of 4 which is validated by experiments.

}, keywords = {HT-PEFC, Interdigitated flow field, Mass transport mechanism, pressure, stoichiometry}, issn = {0378-7753}, doi = {10.1016/j.jpowsour.2022.231319}, author = {Agarwal, Harshal and Thosar, Aniket U. and Bhat, Santoshkumar D. and Lele, Ashish K.} } @article {48128, title = {Interplay of anion-pi(+) and pi(+)-pi(+) interactions in novel pyrido[2,1-a]isoquinolinium-based aiegens - substituent- and counterion-dependent fluorescence modulation and applications in live cell mitochondrial imaging}, journal = {Chemistry-A European Journal}, volume = {28}, year = {2022}, month = {JUL }, pages = {e202200632}, type = {Article}, abstract = {

Recently, the concept of anion-pi(+) interactions has witnessed unique applications in the field of AIEgen development. In this contribution, we disclose a consolidated study of a library of N-doped ionic AIEgens accessed through silver-mediated cyclization of pyridino-alkynes. A thorough photophysical, computational and crystallographic study has been conducted to rationalize the observed substituent- and counterion-dependent fluorescence properties of these luminogens. We further elucidate the prominent role of anion-pi(+) interactions, pi(+)-pi(+) interactions and other non-covalent interactions, in inhibiting the undesired ACQ effect. Finally, we have also demonstrated the application of selected AIEgens for imaging of mitochondria in live cells.

}, keywords = {1-a]isoquinolinium, AIEgens, anion-pi(+), crystal structure, mitochondrial imaging, pyrido[2}, issn = {0947-6539}, doi = {10.1002/chem.202200632}, author = {Mule, Ravindra D. and Roy, Rupam and Mandal, Koushik and Chopra, Deepak and Dutta, Tanoy and Sancheti, Shashank P. and Shinde, Popat S. and Banerjee, Somsuvra and Lal Koner, Apurba and Bhowal, Rohit and Senthilkumar, Beeran and Patil, Nitin T.} } @article {47808, title = {Inter-relationship of Histone Deacetylase-6 with Tau-cytoskeletal organization and remodeling}, journal = {European Journal of Cell Biology}, volume = {101}, year = {2022}, month = {APR}, pages = {151202}, type = {Article}, abstract = {Cytoskeletal elements are the key players in cellular integrity, structure, signalling and migration. Each cytoskeletal element comprises of properties with respect to its structure and stability, which serve a specific array of functions. These structures are highly dynamic and regulated by modulation via direct interaction or post-translational modifications. HDAC6 is a cytoplasmic deacetylase known to regulate a wide range of cellular functions either through its deacetylase activity or direct interaction via its C-terminal ZnF UBP domain. HDAC6 has been widely studied for its role in aggresome formation, which acts as a protective mechanism upon protein aggregation. HDAC6 is known to play a critical role in the regulation of cytoskeletal elements-microtubules and actin filaments. This review summarizes the regulatory role of HDAC6 in cytoskeletal remodeling and dynamics of neuronal cells and its significance in neurodegenerative diseases.}, keywords = {Actin, Cell migration, Cytoskeleton remodeling, HDAC6, Microtubules, Podosomes, ZnF UBP}, issn = {0171-9335}, doi = {10.1016/j.ejcb.2022.151202}, author = {Abhishek Ankur Balmik and Subashchandrabose Chinnathambi} } @article {47599, title = {Interrupted CuAAC-thiolation for the construction of 1,2,3-triazole-fused eight-membered heterocycles from O-/N-propargyl derived benzyl thiosulfonates with organic azides}, journal = {Advanced Synthesis \& Catalysis}, volume = {364}, year = {2022}, month = {JAN}, pages = {319-325}, type = {Article}, abstract = {A copper(I)-catalyzed interrupted click-sulfenylation of O-/N-propargyl benzyl thiosulfonates with organic azides has been disclosed. The unified CuAAC-thiolation provides a wide range of triazole-fused eight-membered heterocycles in good to high (51-94\%) yields under mild reaction conditions. Moreover, a three-component reaction is also achieved involving O-/N-propargyl benzyl thiosulfonates, benzyl bromide, and sodium azide to deliver fused-triazoles in 61-74\% yields. From a synthetic point of view, the present protocol has been demonstrated at gram-scale reactions. A plausible mechanism is also proposed based on experimental results and control experiments.}, keywords = {Eight-Membered Heterocycles, Fused-Triazoles, Interrupted-Click Reaction, Thiolation, thiosulfonates}, issn = {1615-4150}, doi = {10.1002/adsc.202101256}, author = {Reddy, Raju Jannapu and Waheed, Md and Kumari, Arram Haritha and Krishna, Gamidi Rama} } @article {48387, title = {Introduction to the themed collection on digitalization in reaction engineering}, journal = {Reaction Chemistry \& Engineering}, volume = {7}, year = {2022}, month = {MAR}, pages = {792-794}, type = {Editorial Material}, issn = {2058-9883}, doi = {10.1039/d2re90011d}, author = {Galvanin, Federico and Hartman, Ryan L. and Kulkarni, Amol A. and Nieves-Remacha, Maria Jose} } @article {48049, title = {Investigation of domain structures in monomethoxy poly(ethylene glycol)-b-poly(caprolactone) grafted poly(acrylic acid) by NMR diffusion studies}, journal = {Polymer International}, volume = {71}, year = {2022}, month = {AUG}, pages = {976-984}, type = {Article}, abstract = {

Associating polymers developed by grafting a block copolymer of monomethoxy poly(ethylene glycol)-b-poly(caprolactone) (MPEG-b-PCL) onto poly(acrylic acid) undergo an irreversible sol-gel transition on heating. The influence of various physicochemical parameters on the thermoresponsive behaviour was examined by rheology and NMR studies. Pulsed field gradient NMR diffusion studies were performed to probe the mechanism of thermally induced gelation. Analysis of the diffusion data reveals the presence of loosely and strongly associated structures which respond differently to variation in temperature. It is observed that the polymer solution, which is visibly homogeneous, is heterogeneous on a mesoscopic scale with a distribution of domains. Detailed investigation of the thermally induced sol-gel transition shows that the mechanism of gelation involves irreversible alterations in the domain structure and size. (c) 2022 Society of Industrial Chemistry.

}, keywords = {associating polymers, hydrophobically modified polymers, NMR diffusion studies, Rheology, sol-gel transition, thermoresponsive polymers}, issn = {0959-8103}, doi = {10.1002/pi.6380}, author = {Tiwari, Neha and Badiger, Manohar Virupax and Rajamohanan, Pattuparambil Ramanpillai and Ravindranathan, Sapna} } @article {48082, title = {Investigation of the captopril-insulin interaction by mass spectrometry and computational approaches reveals that captopril induces structural changes in insulin}, journal = {ACS Omega}, volume = {7}, year = {2022}, month = {JUL}, pages = {23115-23126}, type = {Article}, abstract = {

ABSTRACT: Post-translational modifications remarkably regulate proteins{\textquoteright} biological function. Small molecules such as reactive thiols, metabolites, and drugs may covalently modify the proteins and cause structural changes. This study reports the covalent modification and noncovalent interaction of insulin and captopril, an FDA-approved antihypertensive drug, through mass spectrometric and computation-based approaches. Mass spectrometric analysis shows that captopril modifies intact insulin, reduces it into its {\textquoteleft}{\textquoteleft}A{\textquoteright}{\textquoteright} and {\textquoteleft}{\textquoteleft}B{\textquoteright}{\textquoteright} chains, and covalently modifies them by forming adducts. Since captopril has a reactive thiol group, it might reduce the insulin dimer or modify it by reacting with cysteine residues. This was proven with dithiothreitol treatment, which reduced the abundance of captopril adducts of insulin A and B chains and intact Insulin. Liquid chromatography tandem mass spectrometric analysis identified the modification of a total of four cysteine residues, two in each of the A and B chains of insulin. These modifications were identified to be Cys6 and Cys7 of the A chain and Cys7 and Cys19 of the B chain. Mass spectrometric analysis indicated that captopril may simultaneously modify the cysteine residues of intact insulin or its subunits A and B chains. Biophysical studies involving light scattering and thioflavin T assay suggested that the binding of captopril to the protein leads to the formation of aggregates. Docking and molecular dynamics studies provided insights into the noncovalent interactions and associated structural changes in insulin. This work is a maiden attempt to understand the detailed molecular interactions between captopril and insulin. These findings suggest that further investigations are required to understand the long-term effect of drugs like captopril.

}, issn = {2470-1343}, doi = {10.1021/acsomega.2c00660}, author = {Ghosh, Amrita and Pawar, Aiswarya B. and Chirmade, Tejas and Jathar, Swaraj M. and Bhambure, Rahul and Sengupta, Durba and Giri, Ashok P. and Kulkarni, Mahesh J.} } @article {47935, title = {Ionic liquids for the sustainable transformation of levulinic acid to gamma-valerolactone (GVL)}, journal = {Current Opinion in Green and Sustainable Chemistry}, volume = {35}, year = {2022}, month = {JUN}, pages = {100607}, type = {Article}, abstract = {

This short review is focused on recent findings on the role of ionic liquids (ILs) in catalysing the hydrogenation of levulinic acid (LA) to gamma valerolactone (GVL), which is a cascade reaction involving more than one type of reaction. A brief introduction on green aspects of IL as a catalyst followed by various types of ILs being used for hydrogenation of LA to GVL are discussed. The unique characteristics of ILs responsible for hydrogenation reaction are also explained along with the current and upcoming scenario of IL catalysed hydrogenation of LA to GVL.

}, keywords = {Biomass, Gamma valerolactone, Hydrogenation, Ionic liquid, levulinic acid}, issn = {2452-2236}, doi = {10.1016/j.cogsc.2022.100607}, author = {Kondawar, Sharda and Rode, Chandrashekhar} } @article {48371, title = {Iridium-catalyzed synthesis of pyrazolone fused 1,4-dihydrocinnolin-3-one employing alpha-diazotized Meldrum{\textquoteright}s acid}, journal = {ARKIVOC}, year = {2022}, month = {JAN}, pages = {179-190}, type = {Article}, abstract = {

The [Iri-catalysed carbenoid insertion and cyclization of N-arylpyrazolones has been carried out with alpha-diazotized Meldrum{\textquoteright}s acid to access tricyclic pyrazolone fused 1,4-dihydrocinnolin-3-one derivatives. Further, the selective reduction of these tricyclic derivatives has been studied under Birch reduction conditions.

}, keywords = {?-diazotized Meldrum{\textquoteright}s acid, C-H activation, carbene Insertion, cinnoline derivatives, N-arylpyrazolones, [Iri-Catalysis}, issn = {1551-7004}, doi = {10.24820/ark.5550190.p011.841}, author = {Kulkarni, Anand M. and Mullapudi, Venkannababu and Ramana, Chepuri Venkata} } @article {48148, title = {Isoeugenol affects expression pattern of conidial hydrophobin gene RodA and transcriptional regulators MedA and SomA responsible for adherence and biofilm formation in Aspergillus fumigatus}, journal = {Archives of Microbiology}, volume = {204}, year = {2022}, month = {APR}, pages = {214}, type = {Article}, abstract = {

Aspergillus fumigatus is one of the major pathogenic fungal species, causing life-threatening infections. Due to a limited spectrum of available antifungals, exploration of new drug targets as well as potential antifungal molecules has become pertinent. Rodlet layer plays an important role in adherence of fungal conidia to hydrophobic cell surfaces in host, which also leads to A. fumigatus biofilm formation, contributing factor to fungal pathogenicity. From decades, natural sources have been known for the development of new active molecules. The present study investigates effect of isoeugenol on genes responsible for hydrophobins (RodA), adhesion as well as biofilm formation (MedA and SomA) of A. fumigatus. Minimum inhibitory concentrations (MIC and IC50) of isoeugenol against A. fumigatus were determined using broth microdilution assay. The IC50 results showed reduced hydrophobicity and biofilm formation as well as eradication after treatment with the compound and electron micrograph data corroborated these findings. The qRT-PCR showed a significant downregulation of genes RodA, MedA, SomA and pksP involved in hydrophobicity and biofilm formation. SwissADME studies potentiated drug-like propensity for isoeugenol which formed four hydrogen bonds with low binding energy (- 4.54 kcal/mol) at the catalytic site of RodA protein studied via AutoDock4. Hence, the findings conclude that isoeugenol inhibits conidial hydrophobicity and biofilm formation of A. fumigatus and further investigations are warranted in this direction.

}, keywords = {Aspergillus fumigatus, Hydrophobicity, Isoeugenol, Transcription regulators, Virulence}, issn = {0302-8933}, doi = {10.1007/s00203-022-02817-w}, author = {Gupta, Lovely and Sen, Pooja and Bhattacharya, Asish K. and Vijayaraghavan, Pooja} } @article {47809, title = {Isolation and characterization of chitosans from different fungi with special emphasis on zygomycetous dimorphic fungus benjaminiella poitrasii: evaluation of its chitosan nanoparticles for the inhibition of human pathogenic fungi}, journal = {Biomacromolecules}, year = {2022}, month = {JAN}, pages = {null}, type = {Article}, abstract = {The cell wall chitosan was extracted from fungi belonging to different taxonomic classes, namely, Benjaminiella poitrasii (Zygomycetes, dimorphic), Hanseniaspora guilliermondii, Issatchenkia orientalis, Pichia membranifaciens, and Saccharomyces cerevisiae (Ascomycetes, yeasts), and Agaricus bisporus and Pleurotus sajor-caju (Basidiomycetes). The maximum yield of chitosan was 60.89 {\textpm} 2.30 mg/g of dry mycelial biomass of B. poitrasii. The degree of deacetylation (DDA) of chitosan extracted from different fungi, as observed with 1H NMR, was in the range of 70{\textendash}93\%. B. poitrasii chitosan exhibited the highest DDA (92.78\%). The characteristic absorption bands were observed at 3450, 1650, 1420, 1320, and 1035 cm{\textendash}1 by FTIR. Compared to chitosan from marine sources (molecular weight, MW, 585 kDa), fungal chitosans showed lower MW (6.21{\textendash}46.33 kDa). Further, to improve the efficacy of B. poitrasii chitosan (Bp), nanoparticles (Np) were synthesized using the ionic gelation method and characterized by dynamic light scattering (DLS). For yeast and hyphal chitosan nanoparticles (BpYCNp and BpHCNp), the average particle size was <200 nm with polydispersity index of 0.341 {\textpm} 0.03 and 0.388 {\textpm} 0.002, respectively, and the zeta potential values were 21.64 {\textpm} 0.34 and 24.48 {\textpm} 1.58 mV, respectively. The B. poitrasii chitosans and their nanoparticles were further evaluated for antifungal activity against human pathogenic Candida albicans ATCC 10231, Candida glabrata NCYC 388, Candida tropicalis ATCC 750, Cryptococcus neoformans ATCC 34664, and Aspergillus niger ATCC 10578. BpHCNps showed lower MIC90 values (0.025{\textendash}0.4 mg/mL) than the chitosan polymer against the tested human pathogens. The study suggested that nanoformulation of fungal chitosan, which has low molecular weight and high \% DDA, is desirable for antifungal applications against human pathogens. Moreover, chitosans as well as their nanoparticles were found to be hemocompatible and are therefore safe for healthcare applications.}, doi = {10.1021/acs.biomac.1c01248}, url = {https://doi.org/10.1021/acs.biomac.1c01248}, author = {Mane, Shamala and Pathan, Ejaj and Tupe, Santosh and Deshmukh, Sneha and Kale, Deepika and Ghormade, Vandana and Chaudhari, Bhushan and Deshpande, Mukund} } @article {48159, title = {Isolation and structural characterization of exopolysaccharide from marine Bacillus sp. and its optimization by Microbioreactor}, journal = {Carbohydrate Polymers}, volume = {285}, year = {2022}, month = {JUN }, pages = {119241}, type = {Article}, abstract = {

In the present study, a cost-effective, robust Microbioreactor based production optimization of levan like exopolysaccharide from marine Bacillus sp. SGD-03 was analysed. FE-SEM analysis has showed the significant fibrillar structure of EPS. Size exclusion chromatography and other analytical data revealed that, produced EPS has a molecular weight of 1.0 x 10(4) Da and is composed of fructose monosaccharide with hydroxyl, carbonyl, and ether groups. The backbone structure of EPS has a branching pattern of beta-(2,6) linkages which confirms the similarity with available levan like polymers. The cost-effective media composition for levan production was demonstrated. The maximum yield of crude levan obtained was 123.9 g/L by response surface methodology using robust BioLector Pro Microbioreactor, and same has been validated with shake flask, 1 L and 10 L pilot-scale fermentation.

}, keywords = {EPS, marine, Microbioreactor, Optimization, structure}, issn = {0144-8617}, doi = {10.1016/j.carbpol.2022.119241}, author = {Wagh, Vasudev S. and Said, Madhukar S. and Bennale, Jagadish S. and Dastager, Syed G.} } @article {48754, title = {Identification of G-quadruplex structures in MALAT1 lncRNA that interact with nucleolin and nucleophosmin}, journal = {Nucleic Acids Research}, volume = {51}, year = {2023}, month = {SEP}, pages = {9415-9431}, type = {Article}, abstract = {

Nuclear-retained long non-coding RNAs (lncRNAs) including MALAT1 have emerged as critical regulators of many molecular processes including transcription, alternative splicing and chromatin organization. Here, we report the presence of three conserved and thermodynamically stable RNA G-quadruplexes (rG4s) located in the 3 \& PRIME; region of MALAT1. Using rG4 domain-specific RNA pull-down followed by mass spectrometry and RNA immunoprecipitation, we demonstrated that the MALAT1 rG4 structures are specifically bound by two nucleolar proteins, Nucleolin (NCL) and Nucleophosmin (NPM). Using imaging, we found that the MALAT1 rG4s facilitate the localization of both NCL and NPM to nuclear speckles, and specific G-to-A mutations that disrupt the rG4 structures compromised the localization of both NCL and NPM in speckles. In vitro biophysical studies established that a truncated version of NCL (\& UDelta;NCL) binds tightly to all three rG4s. Overall, our study revealed new rG4s within MALAT1, established that they are specifically recognized by NCL and NPM, and showed that disrupting the rG4s abolished localization of these proteins to nuclear speckles

}, issn = {0305-1048}, doi = {10.1093/nar/gkad639}, author = {Ghosh, Arpita and Pandey, Satya Prakash and Joshi, Dheeraj Chandra and Rana, Priya and Ansari, Asgar Hussain and Sundar, Jennifer Seematti and Singh, Praveen and Khan, Yasmeen and Ekka, Mary Krishna and Chakraborty, Debojyoti and Maiti, Souvik} } @article {48761, title = {Identification of new modulator of DNA repairing pathways based on natural product ({\textpm})-peharmaline A}, journal = {Bioorganic \& Medicinal Chemistry}, volume = {91}, year = {2023}, month = {AUG}, pages = {117365}, type = {Article}, abstract = {

The complex heterogenic environment of tumour mass often leads to drug resistance and facilitate chemo insensitivity triggering more malignant phenotypes among cancer patients. Major DNA-damaging cancer drugs have been consistently proven unsuccessful in terms of elevating chemo-resistance. (\& PLUSMN;)-peharmaline A, a hybrid natural product isolated from seeds of Peganum harmala L. possesses significant cytotoxic activities. Herein, we have described the design, and synthesis of a novel library of close and simplified analogues around the anticancer natural product (\& PLUSMN;)-peharmaline A and investigated their cytotoxic activities, which led to the identification of three structurally simplified lead compounds exhibiting better potency than parent natural product. Among them, demethoxy analogue of peharmaline A was further investigated for its anticancer potential eliciting demethoxy analogue as potent DNA-damage inducing agent attenuating the expression of the proteins responsible for the DNA damage repair. Therefore, this demethoxy analogue warrants detailed investigations for the confirmations of the molecular mechanism-based studies responsible for its anticancer activity.

}, keywords = {DNA damage, EMT, Pictet, Spengler reaction, Structure-activity relationship, Total synthesis}, issn = {0968-0896}, doi = {10.1016/j.bmc.2023.117365}, author = {Kulkarni, Akshay S. and Dash, Anshurekha and Shingare, Rahul D. and Chand, Jagdish and Manhas, Diksha and Singh, Aman and Nandi, Utpal and Goswami, Anindya and Reddy, D. Srinivasa} } @article {48449, title = {Identification of potential microRNAs regulating metabolic plasticity and cellular phenotypes in glioblastoma}, journal = {Molecular Genetics and Genomics}, volume = {298}, year = {2023}, month = {JAN}, pages = {161-181}, type = {Article}, abstract = {

MicroRNAs (miRNAs) play important role in regulating cellular metabolism, and are currently being explored in cancer. As metabolic reprogramming in cancer is a major mediator of phenotypic plasticity, understanding miRNA-regulated metabolism will provide opportunities to identify miRNA targets that can regulate oncogenic phenotypes by taking control of cellular metabolism. In the present work, we studied the effect of differentially expressed miRNAs on metabolism, and associated oncogenic phenotypes in glioblastoma (GBM) using patient-derived data. Networks of differentially expressed miRNAs and metabolic genes were created and analyzed to identify important miRNAs that regulate major metabolism in GBM. Graph network-based approaches like network diffusion, backbone extraction, and different centrality measures were used to analyze these networks for identification of potential miRNA targets. Important metabolic processes and cellular phenotypes were annotated to trace the functional responses associated with these miRNA-regulated metabolic genes and associated phenotype networks. miRNA-regulated metabolic gene subnetworks of cellular phenotypes were extracted, and important miRNAs regulating these phenotypes were identified. The most important outcome of the study is the target miRNA combinations predicted for five different oncogenic phenotypes that can be tested experimentally for miRNA-based therapeutic design in GBM. Strategies implemented in the study can be used to generate testable hypotheses in other cancer types as well, and design context-specific miRNA-based therapy for individual patient. Their usability can be further extended to other gene regulatory networks in cancer and other genetic diseases.

}, keywords = {Cellular phenotypes, Functional analysis, Glioblastoma metabolism, microRNA, miRNA-based therapy, Network analysis, Transcriptome}, issn = {1617-4615}, doi = {10.1007/s00438-022-01966-3}, author = {Bhowmick, Rupa and Sarkar, Ram Rup} } @article {48742, title = {i-Indigo-based self-assembled microparticles and their conversion to nanoparticles}, journal = {ChemistrySelect}, volume = {8}, year = {2023}, month = {AUG }, pages = {e202300859}, type = {Article}, abstract = {

Microscopic particles (MPs) are used to scatter and reflect UV light. It is well established that inorganic MPs such as TiO2 and ZnO produce carcinogens. Therefore, organic MPs are explored for UV absorption. Conjugated chromophores with differing lipophilicity usually self-assemble into nanoscopic structures. In our previous experiments, unsymmetrical i-Indigo was found to self-assemble into 500 nm particles. We hypothesized that the size of the self-assembled particles can be increased by increasing the lipophilicity difference between the side chains. Toward this objective, we have chosen the i-Indigo core with TEG and alkyl chains as side chains. As a result, the i-Indigo molecules were found to self-assemble into 3 \& mu; spheres in solution. By substituting side chains with different lipophilicity, i-Indigo microparticles with the size of 5 \& mu; are prepared. A careful analysis showed that the spheres are similar to a soccer ball, and they deflate upon drying on the substrate surface. The judiciously chosen side chain binds with a metal-ion (Cs+) and forms nanoscopic assemblies. After Cs+ binding, the size of the particles is decreased drastically to 100 nm. The simple addition of ions converts microscopic assemblies into nanoscopic assemblies.

}, keywords = {Isoindigo, microparticles, Nanoparticles, Self-assembly, UV absorber}, issn = {2365-6549}, doi = {10.1002/slct.202300859}, author = {Singh, Anup Kumar and Swain, Gitanjali} } @article {48458, title = {Imine oxidation catalyzed by zinc hydroxyapatite: kinetic studies}, journal = {ChemistrySelect}, volume = {8}, year = {2023}, month = {MAY}, pages = {e202203503}, type = {Article}, abstract = {

The synthesis of N,N-diphenylformamide from N-benzylideneaniline and urea hydrogen peroxide is investigated using a zinc hydroxyapatite (ZnHAP) catalyst. It was found that the catalyst resulted in the highest activity of 91 \% conversion and 40 \% selectivity at 130 degrees C in 2 h. A kinetic model was validated by Langmuir-Hinshelwood-Hougen-Watson (LHHW) at different temperatures and the absence of mass transfer resistance was proved by the Weisz Prater criterion. Effect of different catalysts, catalyst loading, temperature, mole-ratio, and speed of stirring was studied. The as-synthesized catalyst is characterized by FTIR, BET nitrogen adsorption-desorption, TEM, EDX, TPD-NH3, XPS, ICP-MS and XRD. ZnHAP catalyst was found to be stable up to three recycles with no loss in activity.

}, keywords = {heterogeneous catalysis, hydroxyapatite, imines, Oxidation, Reaction kinetics}, issn = {2365-6549}, doi = {10.1002/slct.202203503}, author = {Vishwakarma, Rakhi and Vinod, C. P. and Rathod, Virendra K. and Kantam, Mannepalli Lakshmi} } @article {48727, title = {Improving hydrodynamic cavitation using newer surface-coated cavitation reactors}, journal = {Chemical Engineering Research \& Design}, volume = {199}, year = {2023}, month = {NOV}, pages = {238-251}, type = {Article}, abstract = {

Surface-coated cavitation devices, vortex diode (SCVD) have been reported for the first time for enhancing efficiency of hydrodynamic cavitation (HC). Two surface-coated cavitation reactors using coating of copper and nickel (-50 mu m) were evaluated, also comparing results with conventional reactor vortex diode. The proof of concept is successfully demonstrated for complete degradation of two model organic pollutants, antibioticscephalexin (CFX) and ciprofloxacin (CIP). The surface-coated reactors provide dual activity, and the catalytic effect is highly pronounced with process intensification using H2O2 and/ or pH alternations. Integration of SCVD, pH and H2O2 was the most effective strategy. Complete degradation of the antibiotics was achieved within minutes with H2O2 (-1000 molar ratio) for both Cu and Ni-surface-coated cavitation reactors compared to lower degradation of-19\% for CFX and-37\% for CIP using only HC. An excellent enhancement of over 300\% for CFX degradation at pH 11 and-170\% for CIP degradation at pH 4 was obtained. Huge enhancements in per-pass degradation and cavitational yields (up to 400 times) clearly highlight the utility of the surface-coated cavitation reactors in various applications and for cost-effectiveness.(c) 2023 Institution of Chemical Engineers. Published by Elsevier Ltd. All rights reserved.

}, keywords = {Hydrodynamic cavitation, Oxidation, pollution, Reactor, Technology, Wastewater treatment}, issn = {0263-8762}, doi = {10.1016/j.cherd.2023.10.002}, author = {Dixit, Divya and Thanekar, Pooja and Bhandari, Vinay M.} } @article {48680, title = {In silico identification and characterization of the SNPs in the human ASTL gene and their probable role in female infertility}, journal = {Frontiers in Cell and Developmental Biology}, volume = {11}, year = {2023}, month = {JUN}, pages = {1151672}, type = {Article}, abstract = {

Ovastacin (ASTL), a zinc metalloprotease, is released from a fertilized egg during exocytosis of cortical granules which occurs minutes after the sperm and egg fuse. ASTL cleaves ZP2, one of the four primary glycoproteins of human zona pellucida, and this cleavage prevents polyspermy, causes zona pellucida hardening, and also protects the pre-implantation embryo. Any perturbation in the activity of ASTL can thus disturb this process and may lead to infertility without changing the gross morphology of the oocyte. A small amount of ASTL is also released by unfertilized oocytes but its catalytic activity is absent as it is bound by its inhibitor, Fetuin-B (FETUB). Pre-mature release of ASTL when FETUB is absent also causes infertility. To identify and understand the structural and functional effects of deleterious SNPs of ASTL on its interaction with ZP2 and FETUB and hence on fertility, a total of 4,748 SNPs from the dbSNP database were evaluated using a variety of in silico tools. All of the 40 shortlisted nsSNPs were present in the catalytic domain of the protein. Comparison of the wild type with mutants using MutPred2 suggests an alteration in the catalytic activity/zinc binding site in many SNPs. Docking studies show the involvement of hydrophobic interactions and H bonding between ASTL and ZP2 and also between ASTL and FETUB. Four positions in ASTL involved in the hydrophobic interactions (P-105 and D-200 between ASTL and ZP2; D-198 and L-278 etween ASTL and FETUB) and 5 in H bonding (E-75 and R-159 between ASTL and ZP2; and K-93, R-159, and C-281 between ASTL and FETUB) have SNP{\textquoteright}s associated with them validating their importance. Interestingly, a cluster of multiple SNPs was found in the motif (DRD200)-D-198, which is also a well-conserved region among several species. Statistical Coupling Analysis (SCA) suggested that the deleterious SNPs were present in the functionally important amino acid positions of ASTL and are evolutionarily coupled. Thus, these results attempt to identify the regions in ASTL, mutations in which can affect its binding with ZP2 or FETUB and cause female infertility.

}, keywords = {ASTL, female infertility, fertilization, omics, ovastacin, single nucleotide polymorphism}, issn = {2296-634X}, doi = {10.3389/fcell.2023.1151672}, author = {Suri, Kapali and Rajput, Neha and Sharma, Priya and Omble, Aishwarya D. and Kulkarni, Kiran and Gahlay, Gagandeep K.} } @article {48912, title = {In vitro anticancer evaluation of enceleamycin A and its underlying }, journal = {RSC Advances }, volume = {13}, year = {2023}, month = {NOV }, pages = {34183-34193}, type = {Article}, abstract = {

It has become more crucial than ever to find novel anticancer compounds due to the rise in cancer mortality and resistance to the present chemotherapeutic drugs. Naphthoquinones are regarded as privileged structures for their ability to inhibit various cancers. The current study examined three novel furo-naphthoquinones (Enceleamycins A-C) previously isolated from Amycolatopsis sp. MCC 0218 for their anticancer potential. Enceleamycin A demonstrated considerable cytotoxicity for triple-negative breast cancer (TNBC) MDA-MB-231 cells with an IC50 value of 1.25 mu g mL(-1) (3.78 mu M). It also showed the ability to inhibit MDA-MB-231 cell migration. Enceleamycin A raises intracellular ROS levels in TNBC cells, ultimately leading to apoptotic cell death, as demonstrated by Annexin V/PI staining. The molecular docking and simulation investigation revealed better binding affinity of Enceleamycin A with AKT2, which plays a vital role in breast cancer{\textquoteright}s invasiveness and chemo-resistance. Enceleamycin A inhibits the AKT2 enzyme in vitro with an IC50 value of 0.736 mu g mL(-1) (2.22 mu M), further validating the docking study. The in silico physicochemical and pharmacokinetics characteristics of Enceleamycin A demonstrated its drug-likeness. Intriguingly, Enceleamycin A is non-hemolytic in nature. Taken together, Enceleamycin A could be a candidate molecule for treating TNBC cells by targeting the AKT2 signaling pathway.

}, keywords = {Assay, cancer, Derivatives, Naphthoquinones, Plays}, doi = {10.1039/d3ra06204j}, author = {Khan, Abujunaid and Pradeep, S. and Dastager, Syed G.} } @article {48691, title = {Industry-oriented method for the aqueous phase oxidation of crude 5-hydroxymethyl furfural (HMF) to 2,5-furandicarboxylic acid (FDCA)}, journal = {New Journal of Chemistry}, volume = {47}, year = {2023}, month = {AUG }, pages = {15325-15335}, type = {Article}, abstract = {

Valorization of cellulose, hemicellulose, and lignin into value-added industrially relevant chemicals is important to achieve sustainability goals that various governments and industries have set. In view of this, the oxidative synthesis of 2,5-furandicarboxylic acid (FDCA) from 5-hydroxymethyl furfural (HMF) as an analogous compound to terephthalic acid in the synthesis of PEF is interesting to researchers. Though advancements in the oxidation of HMF have been made, the efficient synthesis of HMF, its storage, and isolation are great challenges due to its instability under normal conditions. While purified HMF can be used to synthesize FDCA, it is imperative to use crude HMF for the synthesis of FDCA since several techno-economical studies reveal that the purification of HMF is the most cost-intensive step. Herein, we demonstrate the oxidation of crude HMF, synthesized in the laboratory to FDCA, using nonprecious-based mixed metal oxides in the aqueous medium in the presence of oxygen/air. Among various catalysts, Cu-Mn catalyst at 120 \& DEG;C within 8 h in the presence of oxygen (10 bar) could yield 90\% FDCA. This activity was comparable with that of the commercially available and well-studied Ru/C (5 wt\%) catalyst (93\% yield). In addition, the role of HMF purity, air as an oxidant, and the influence of temperature, pressure, and time is systematically studied. It is also demonstrated that FDCA formation proceeds via HMFCA and FFCA formation. The isolation of FDCA and its purity (\>99\%) is corroborated with various techniques such as NMR, IR, and HRMS.

}, issn = {1144-0546}, doi = {10.1039/d3nj01834b}, author = {Lokhande, Priya and Sonone, Kalyani and Dhepe, Paresh L.} } @article {49005, title = {Influence of van der waals interactions between the alkyl chains of surface ligands on the size and size distribution of nanocrystals prepared by the digestive ripening process}, journal = {Langmuir}, volume = {39}, year = {2023}, month = {NOV}, pages = {17733-17744}, type = {Article}, abstract = {

Thermal heating of polydispersed nanocrystals (NCs) with surface-active organic ligands in a solvent leads to the formation of monodispersed NCs, and this process is known as digestive ripening (DR). Here, by performing DR on Au NCs using different-chain-length amine and thiol ligands, we evidently show that ligands with C-12 chain length result in the formation of NCs with narrow size distributions when compared to C-8, C-16, and C-20 chain length ligands. Furthermore, our findings also show that in the case of alkyl thiol, the NC size remains more or less the same, while the size distribution gets altered significantly with the chain length. On the other hand, both size and size distribution are affected significantly when the alkyl amine chain length is varied. Fourier transform infrared (FTIR) studies indicate that the van der Waals (vdW) interactions are weakest when the amine with C-12 carbon chain is used as the DR agent, while in the case of thiols, molecules with C-8 and C-12 chain lengths have nearly the same vdW interactions (with C-12 slightly weaker than C-8), which are weaker than those of C-16 and C-20. Molecular dynamics (MD) simulation results corroborate the experimental observations and suggest that due to more defects in the alkyl chain, the C-8 and C-12 (amine as well as thiol) ligands are disordered and less stable on Au(111) and Au(100) surfaces. This could result in efficient etching and redeposition, making the ligands with C-8 and C-12 chain lengths the better DR agents.

}, issn = {0743-7463}, doi = {10.1021/acs.langmuir.3c02316}, author = {Shimpi, Jayesh R. and Thomas, Rinto and Meena, Santosh Kumar and Prasad, Bhagavatula L. V.} } @article {48808, title = {Inhibition of amyloid β1-42 peptide aggregation by newly designed cyclometallated palladium complexes}, journal = {International Journal of Biological Macromolecules}, volume = {248}, year = {2023}, month = {SEP }, pages = {125847}, type = {Article}, abstract = {

Uncontrolled amyloid aggregation is a frequent cause of neurodegenerative disorders such as prions and Alzheimer{\textquoteright}s disease (AD). As a result, many drug development approaches focus on evaluating novel molecules that can alter self-recognition pathways. Herein, we designed and synthesized the cyclometallated pyrene (Pd-1 and Pd-3) and anthracene (Pd-2) based palladium complexes ([Pd((L-1)Cl] Pd-1, [Pd(L-2)Cl](Pd-2), and [Pd(L-3)Cl] (Pd-3)). This study explores the effect of these complexes on the aggregation, fibrillation, and amyloid formation of bovine serum albumin (BSA) and A beta(1-42) peptide. Several spectroscopic methods were used to characterize all the Pd-complexes, and the molecular structure of Pd -3 was determined by X-ray crystallography. The secondary structures were studied using circular dichroism (CD) and transmission electron microscopy (TEM), while am-yloid aggregation and inhibitory activities were investigated using the Thioflavin-T (ThT) fluorescence assay. Molecular docking of the Pd-complex (Pd-3) was done using fibril (PDB: 2BEG) and monomeric (PDB: 1IYT) peptides using Auto-dock Vina. As a result, the hydrogen bonding and hydrophobic interaction between the aromatic rings of the Pd-complexes and the amino acids of amyloid-beta peptides significantly reduced the pro-duction of ordered beta-sheets of amyloid fibrils and protein aggregation in the presence of Pd-2 and Pd-3 complexes.

}, keywords = {A beta(1-42) peptide, Aggregation and molecular docking, Palladium complex}, issn = {0141-8130}, doi = {10.1016/j.ijbiomac.2023.125847}, author = {Saini, Rahul and Navale, Govinda R. and Singh, Sain and Singh, Haobam Kisan and Chauhan, Rahul and Agrawal, Sonia and Sarkar, Dhiman and Sarma, Manabendra and Ghosh, Kaushik} } @article {49127, title = {Inhibitory effect of curcumin-artemisinin co-amorphous on Tau aggregation and Tau phosphorylation}, journal = {Colloid and Surfaces B-Biointerfaces}, volume = {221}, year = {2023}, month = {JAN}, type = {Article}, abstract = {

Tau is a natively unfolded microtubule-associated protein. Tau neurofibrillary tangles are one of the hallmarks of Alzheimer{\textquoteright}s disease. The post-translational modifications of Tau lead to its pathological state. Phosphorylation is the key post-translational modification associated with Tauopathy. Curcumin is a polyphenolic compound pre-sent in the rhizomes of Curcuma longa. Curcumin has been reported to have remarkable medicinal properties in several diseases, but its poor solubility limits its therapeutic potency. Artemisinin is a sesquiterpene lactone, which has been known sience ancient times for its applications as a treatment for various diseases such as malaria, cancer, autoimmune disease, etc. In the present study, the potency of crystalline curcumin, crystalline artemisinin, and Cur-Art co-amorphous dispersion were evaluated against Tau pathology. The in-vitro ThS/ANS fluorescence and electron microscopy results suggested that curcumin and Cur-Art efficiently inhibited Tau aggregation. Furthermore, exposure to curcumin and Cur-Art co-amorphous restored the impaired nuclear transport in formaldehyde-stressed cells. Curcumin was also found to modulate the phosphorylation of Tau, which indicated the neuroprotective potency. Thus, curcumin and Cur-Art co-amorphous exhibit therapeutic potential against Tau protein in Alzheimer{\textquoteright}s disease.

}, keywords = {artemisinin, curcumin, Phosphorylation, Tau Aggregation}, issn = {0927-7765}, doi = {10.1016/j.colsurfb.2022.112970}, author = {Dubey, Tushar and Sonawane, Shweta Kishor and Mannava, M. K. Chaitanya and Nangia, Ashwini K. and Chandrashekar, Madhura and Chinnathambi, Subashchandrabose} } @article {48684, title = {Insights into adsorption of various gases on extra-framework cations of zeolite: a dispersion corrected DFT study on zeolite cluster models with Li plus , Na plus and K plus ions}, journal = {Microporous and Mesoporous Materials}, volume = {361}, year = {2023}, month = {Nov}, pages = {112739}, type = {Article}, abstract = {

Design of an economical and sustainable gas separation material is relevant in several industrial processes. Zeolites with tunable pore sizes are ideal molecular sieves of many gases. The adsorption centers of these molecular sieves are extra-framework Lewis acid centers. In this study, we attempt to delineate the electronic properties of such centers (Li+, Na+ and K+) and their sorption properties towards N2, O2, CO, CO2 and H2. Negative framework of zeolites are modeled using different cluster models that present distinct electronic environment and role of this environment on the Lewis acidity of the cation. The sorption property towards different gases is evaluated using dispersion corrected DFT studies. The results obtained are benchmarked for one of the studied model using CCSD calculations. The results indicate that while the local environment modulates the adsorption properties, the relative adsorption properties between different ions follow the same order irrespective of the type of negative framework modeled. This reveals that intrinsic atomic properties of the charge compensating cations drive the sorption properties of the zeolites. Adsorption energies compounded with the analysis of IR stretching frequencies of the adsorbed gases reveals that Li centers shows molecular adsorption (charge donation to the cationic centers) towards N2 as compared to O2 and towards CO2/CO as compared to H2, demonstrating the applicability of Li-Zeolites as ideal membranes for oxygen concentrators and syngas separation. These adsorption studies are ratified by the BOMD simulations at 300 K, where H2 and O2 desorbs while N2, CO and CO2 remains adsorbed to the cationic site.

}, keywords = {BOMD simulation, CO/CO2/H2 separation, Extra-framework cation, N2/O2 separation, zeolites}, issn = {1387-1811}, doi = {10.1016/j.micromeso.2023.112739}, author = {Devasia, George and Kumar, Ravi and Vaval, Nayana and Krishnamurty, Sailaja} } @article {48686, title = {Insights into the synthesis and kinetics of silver-on-silica core-shell particles}, journal = {Langmuir}, volume = {39}, year = {2023}, month = {JUL}, pages = {9681-9692}, type = {Article}, abstract = {

In this study, a heterogeneous nucleation and growthmodel hasbeen developed to explore the formation mechanism of silver-depositedsilica core-shell particles based on the reaction kinetics.To validate the core-shell model, the time-dependent experimentaldata were quantitatively examined and in situ reduction,nucleation, and growth rates were estimated by optimizing the concentrationprofiles of reactants and deposited silver particles. Using this model,we also attempted to predict the change in the surface area and diameterof core-shell particles. The concentration of the reducingagent, metal precursor, and reaction temperature were found to havea strong influence on the rate constants and morphology of core-shellparticles. Higher rates of nucleation and growth often produced thick,asymmetric patches that covered the entire surface, whereas lowerrates produced sparsely deposited silver particles with a sphericalshape. The result revealed that by simply tuning the process parametersand controlling the relative rates, the morphology of deposited silverparticles and the surface coverage can be controlled while retainingthe spherical shape of the core. The present study aims to offer comprehensivedata pertaining to the nucleation, growth, and coalescence processesof core-shell nanostructures which will aid in the developmentand understanding of the principles that govern the formation of nanoparticle-coatedmaterials.

}, issn = {0743-7463}, doi = {10.1021/acs.langmuir.3c00624}, author = {Jundale, Rajashri B. and Bari, Atul H. and Kulkarni, Amol A.} } @article {48315, title = {Interactive study of Au-20 nanocluster and methyl substituted amide linked tyrosine/tryptophan to develop representative model for studying protein-nanoparticle interaction}, journal = {Journal of Molecular Structure}, volume = {1272}, year = {2023}, month = {JAN}, pages = {134177}, type = {Article}, abstract = {

Investigations on UV-vis, steady-state fluorescence and synchronous fluorescence properties of human hemoglobin (HHb) reveals greater spectral shifts in peaks arising due to alterations in microenvironment of Tyr-compared to Trp-during interactions with gold nanoparticle (GNP). Besides, interactions of Au-20 nanocluster with modified Tyr/Trp (possessing methyl substituted amide bonds) by quantum chemical calculations demonstrate significant role of amide bonds and the spectral shift, binding energy and alteration in bond distances appear to be higher for modified Tyr-compared to modified Trp. Moreover, close resemblance of frequency shift of modified Tyr/Trp-in presence of Au 20 is observed with respect to the experimental FT-IR study of HHb upon interaction with GNP, suggesting participation of amide bonds in both cases. Furthermore, CD DFT calculations using optimized helical stretch of HHbin presence of Au-20 and experimental CD results of HHb in presence of GNP further indicate participation amide bonds and biocompatibility of GNP. Apparently, the theoretical and experimental interactions are going in good agreement with each other. Overall, the study of interactions of modified Tyr/Trp-as representative models of protein microenvironment and Au-20 nanocluster as prototype of GNP to develop models for exploring protein nanoparticle interactions has been highlighted. (C) 2022 Elsevier B.V. All rights reserved.

}, keywords = {amide bonds, Au-20 nanocluster, Gold nanoparticle, Human hemoglobin, Modified Tyr/Trp}, issn = {0022-2860}, doi = {10.1016/j.molstruc.2022.134177}, author = {Sen Banerjee, Nineesha and Ghosh, Deborin and Mitra, Ishani and Paul, Somnath and Show, Bibhutibhushan and Ganguly, Tapan and Chakraborty, Madhurima} } @article {48969, title = {Intramolecular donor-stabilized tetra-coordinated germanium(iv) di-cations and their Lewis acidic properties}, journal = {Chemical Science }, volume = {14}, year = {2023}, month = {DEC }, pages = {13755-13764}, type = {Article}, abstract = {

We report the first examples of intramolecular phosphine-stabilized tetra-coordinated germanium(iv) di-cationic compounds: [(L2Ge)-Ge-iPr][CF3SO3](2)3iPr and [(L2Ge)-Ge-Ph][CF3SO3](2)3Ph (L-iPr = 6-(diisopropylphosphanyl)-1,2-dihydroacenaphthylene-5-ide; L-Ph = 6-(diphenylphosphanyl)-1,2-dihydroacenaphthylene-5-ide). The step wise synthetic strategy involves the isolation of neutral and mono-cationic Ge(iv) precursors: [(L2GeCl)-Ge-iPr][X] (X = GeCl(3)1iPr, OTf 2iPr), [(L2GeCl2)-Ge-Ph] 1Ph and [(L2GeCl)-Ge-Ph][OTf] 2Ph. Both 3iPr and 3Ph exhibit constrained spiro-geometry. DFT studies reveal the dispersion of di-cationic charges over P-Ge-P sites. Anion or Lewis base binding occurs at the Ge site resulting in relaxed distorted trigonal bipyramidal/tetrahedral geometry. 3iPr and 3Ph activate the Si-H bond initially at the P-site. The hydride ultimately migrates to the Ge-site rapidly giving [(L2GeH)-Ge-Ph][CF3SO3] 3PhH, while sluggishly forming [(L2GeH)-Ge-iPr][CF3SO3] 3iPrH. Compounds 3iPr and 3Ph were tested as catalysts for the hydrosilylation of aromatic aldehydes. While catalytic hydrosilylation proceeded via the initial Et3Si-H bond activation in the case of 3iPr, compound 3Ph as a catalyst showed a masked Frustrated Lewis Pair (FLP) type reactivity in the catalytic cycle.

}, issn = {2041-6520}, doi = {10.1039/d3sc03717g}, author = {Peddi, Balakrishna and Khan, Souvik and Gonnade, Rajesh G. and Yildiz, Cem B. and Majumdar, Moumita} } @article {48450, title = {Intrinsic charge polarization in Bi19S27Cl3 nanorods promotes selective C-C coupling reaction during photoreduction of CO2 to ethanol}, journal = {Advanced Materials}, volume = {35}, year = {2023}, month = {FEB}, type = {Article}, abstract = {

Obtaining multi-carbon products via CO2 photoreduction is a major catalytic challenge involving multielectron-mediated C-C bond formation. Complex design of multicomponent interfaces that are exploited to achieve this chemical transformation, often leads to untraceable deleterious changes in the interfacial chemical environment affecting CO2 conversion efficiency and product selectivity. Alternatively, robust metal centers having asymmetric charge distribution can effectuate C-C coupling reaction through the stabilization of intermediates, for desired product selectivity. However, generating inherent charge distribution in a single component catalyst is a difficult material design challenge. Here, a novel photocatalyst, Bi19S27Cl3, is presented which selectively converts CO2 to a C-2 product, ethanol, in high yield under visible light irradiation. Structural analysis through transmission electron microscopy, X-ray diffraction, X-ray photoelectron spectroscopy, and X-ray absorption spectroscopy reveals the presence of charge polarized bismuth centers in Bi19S27Cl3. The intrinsic electric field induced by charge polarized bismuth centers renders better separation efficiency of photogenerated electron-hole pair. Furthermore, charge polarized centers yield better adsorption of CO* intermediate and accelerate the rate determining C-C coupling step through the formation of OCCOH intermediate. Formation of these intermediates is experimentally mapped by in situ Fourier-transform infrared spectroscopy and further confirmed by theoretical calculation.

}, keywords = {C-C coupling, charge polarization, CO2 reduction, Ethanol, Photocatalysis}, issn = {0935-9648}, doi = {10.1002/adma.202205994}, author = {Das, Kousik and Das, Risov and Riyaz, Mohd and Parui, Arko and Bagchi, Debabrata and Singh, Ashutosh Kumar and Singh, Abhishek Kumar and Vinod, Chathakudath P. and Peter, Sebastian C.} } @article {48461, title = {Investigating the ferrimagnetic behaviour of trigonal 3C Fe7S8 nanoparticles}, journal = {Bulletin of Materials Science}, volume = {46}, year = {2023}, month = {MAY}, pages = {108}, type = {Article}, abstract = {

The magnetic properties of trigonal 3C Fe7S8 nanoparticles, synthesized via the thermal decomposition method, are investigated using temperature-dependent zero-field cooled (ZFC) and field-cooled (FC) magnetization (M-T) curves. The M-T data, recorded at 100 and 1000 Oe, reveal magnetic ordering with high Curie transition temperature (T-C \> 300 K) in the specimen. The magnetization vs. applied magnetic field (M-H) data measured in the temperature range from 7 to 300 K show that the compound exhibits ferrimagnetic ordering. The values of coercivity (H-C), saturation magnetization (M-60 kOe) and remanent magnetization (M-R) appear to increase at lower measuring temperatures. As the result of increasing M-60 kOe at lower measuring temperatures, within the temperature range of 7 to 300 K, the maximum energy product (BHmax) has the highest value of 128 kG Oe at 7 K.

}, keywords = {anisotropy, energy product, Fe7S8, ferrimagnetism, Pyrrhotites, trigonal phase}, issn = {0250-4707}, doi = {10.1007/s12034-023-02943-1}, author = {Jyotsna, Shubhra and Poddar, Pankaj} } @article {48339, title = {Investigation and analysis of structural and electrochemical properties of highly ionic conductive La2-xSrxSn2O7-delta electrolyte for SOFC applications}, journal = {Chemical Papers}, volume = {77}, year = {2023}, month = {MAY}, pages = {2697-2705}, type = {Article}, abstract = {

This study primarily focused on the investigation, synthesis and analysis of lanthanum and tin pyrochlores electrolytes for solid oxide fuel cell (SOFC) applications. Ceramic samples with diverse compositions of La2-xSrxSn2O7-delta (x = 0.05, 0.1, 0.15, 0.2, 0.25, and 0.3) were synthesized by using solid-state reaction (SSR) methods. The prepared La2-xSrxSn2O7-delta samples were characterized by using X-ray diffraction, scanning electron microscopy and electrochemical impedance spectroscopy measurements. The results were further interpreted regarding the formation of high oxygen vacancy and structural disorder in the La2-xSrxSn2O7-delta matrix. The doping of lanthanum (La3+) by strontium (Sr2+) had a beneficial and remarkable effect on the structural and electrical properties: the increase in dopant (Sr) concentration decreased the lattice parameters of the crystalline phase and enhanced the creation of oxygen vacancies, which consequently increased the ionic conductivity and decreased the activation energy. Thus, it could be understood that the studied new La2-xSrxSn2O7-delta electrolyte would be one of the potential candidates for intermediate temperature SOFC applications.

}, keywords = {Electrolyte, Impedance spectroscopy, Ionic conductivity, Pyrochlore, SOFC}, issn = {0366-6352}, doi = {10.1007/s11696-022-02659-2}, author = {Melit, Fatima and Bounar, Nedjemeddine and Shaikh, Shabana P. S. and Deshpande, Manish and Steil, Marlu Cesar} } @article {48471, title = {Investigation of Al2O3 induced variations in the structural parameters in strontium borosilicate glasses using solid state NMR}, journal = {Physical Chemistry Chemical Physics}, volume = {25}, year = {2023}, month = {MAY }, pages = {13550-13559}, type = {Article}, abstract = {

The physical properties of oxide glasses are crucially dependent on the atomistic structural speciation. In this study, we investigate the variation in the local ordering in the glass network of strontium borosilicate glasses (34.82 SrO, 51.84 B2O3, 13.34 SiO2 in mol\%) with a progressive substitution of B2O3 by Al2O3 and estimate the structural parameters: the oxygen packing fraction, and the average network coordination number. The coordination of the network forming cations at various glass compositions is determined using B-11, Al-27, and Si-29 solid-state nuclear magnetic resonance (SSNMR). The SSNMR reveals that at the higher substitution of B2O3 by Al2O3 in the glass composition, the coordination network of Al3+ exists predominantly in the 4 coordinated state, the network forming B3+ cations transform from a tetrahedral BO4 to a trigonal BO3 structure, and the Q(4) form of silicates is dominant. The average coordination number and the oxygen packing fraction were calculated using the parameters obtained from the SSNMR results, and it is observed that the average coordination number decreases, and the oxygen packing fraction increases on incorporating Al. It is interesting to note that some of the thermophysical properties of these compositions closely follow the pattern shown by the average coordination number and the oxygen packing fraction.

}, issn = {1463-9076}, doi = {10.1039/d3cp00751k}, author = {Illath, Kavya and Ojha, Prasanta K. and Rath, Sangram K. and Ajithkumar, T. G.} } @article {49131, title = {Investigation of cold-active and mesophilic cellulases: opportunities awaited}, journal = {Biomass Conversion and Biorefinery}, volume = {13}, year = {2023}, month = {JUL}, pages = {8829-8852}, type = {Review}, abstract = {

In the recent decade, the global demand and fuel prices have urged a need to track down an alternate resource. Second-generation (2G) biofuel from the lignocellulosic biomass (LCB) is trending as the fundamental alternative resource. Although LCB is the most abundantly available renewable resource, its commercialization into 2G biofuel technology is a major challenge. Efficient LCB hydrolysis requires a proper lignocellulolytic enzyme cocktail. In view to addressing this problem, several researchers are investigating for efficient enzymes to hydrolyze LCB. To date, there are very few commercial enzymes that aid in the breakdown of LCB, and these enzymes are traditionally isolated from culturable microbes. As only 1\% of the microbes can be cultivated in the laboratory, the potentials of the uncultured remain under-explored. In the recent decade, advances in metagenomics using next-generation sequencing (NGS) technologies have revealed the vast diversity of hydrolytic enzymes and multiple domain proteins in the ecosystem. Aiming this, we focus our review on investigating efficient cold-active and mesophilic cellulases from the metagenome. India is an agro-based country with various climatic regions, ranging from warm and humid in the south to mild or moderate and cold or snowy in the Himalayan north; therefore, both cold-active and mesophilic cellulases are needed for LCB to ethanol. Along with downsizing, the conversion cost of LCB to fermentable sugars not only increases the enzymatic conversion but also increases the fermentation efficiency, which ultimately helps to commercialize the second-generation biofuel technology. Metagenomics is an evolving concept, and it has opened new horizons for the discovery of micro-organisms and new enzymes.

}, keywords = {cellulases, Glycosyl hydrolase, Lignocellulosic biomass, Metagenomics, simultaneous saccharification and fermentation}, issn = {2190-6815}, doi = {10.1007/s13399-021-02047-y}, author = {Chavan, Sambhaji and Shete, Ashvini and Mirza, Yasmin and Dharne, Mahesh S.} } @article {48259, title = {Investigation of the effect of zeolite supports and the role of W-species for one-pot catalytic conversion of cellulose to ethylene glycol: theoretical \& experimental studies.}, journal = {Chemistry-An Asian Journal}, volume = {18}, year = {2023}, month = {FEB }, type = {Article}, abstract = {

Endeavors were made to study the influence of various zeolite (HY, NaY, NaZSM-5 and HZSM-5) supports with (Al)-Ni-W metal combination catalysts for the ethylene glycol (EG) production, selectively from cellulose. From the experimental results ZSM-5 (NaZSM-5/73.3\% \& HZSM-5/67.7\%) support is superior over HY \& NaY support in selective EG production from cellulose. It was understood that W- species with oxygen vacancies (WO3-x, XPS analysis) plays an important role in producing the glycolaldehyde (GA) intermediate (via C-C cleavages), which on hydrogenation over Ni- sites selectively produce EG. Further, the studies based on the Density Functional Theory (DFT) were conducted to substantiate the involvement of the WO3-x species in the reaction. The adsorption energies and structural changes establish that the C-2-C-3 bond of the glucose elongates and thereby activates on adsorbing to WO3-x sites supporting the formation of GA. Activation of GA on Ni- sites is distinguished by an increase of 0.1 angstrom in C=O bond length, which facilitates the hydrogenation of C=O resulting in EG. The reaction pathway is explained through an analysis of CDD and DOS.

}, keywords = {Cellulose hydrogenolysis, DFT studies, ethylene glycol, zeolites}, issn = {1861-4728}, doi = {10.1002/asia.202201202}, author = {Sreekantan, Sreejith and Singh, Chandrodai Pratap and Krishnamurty, Sailaja and Marimuthu, Banu} } @article {48693, title = {Iron-catalysed highly selective hydroalkoxycarbonylation of alkynes using CO as C1 source}, journal = {Catalysis Science \& Technology}, volume = {13}, year = {2023}, month = {OCT }, pages = {5549-5555}, type = {Article}, abstract = {

Though precious and rare, late-transition metals have been extensively used in metal-catalysed carbonylation reactions in organic transformations. On the other hand, base metals are abundant and cheap, but their practical utilization in carbonylation reactions is rarely explored. Here, we report iron-catalysed hydroalkoxycarbonylation of alkynes to alpha,beta-unsaturated esters in one pot. A readily available iron precursor [Fe2(CO)9] in the presence of a diimine ligand L7 catalyzes the conversion of alkynes to alpha,beta-unsaturated esters under 10 bar CO pressure. This operationally simple protocol tolerates various functional groups and allows facile access to about 40 alpha,beta-unsaturated esters. The synthetic utility of the reaction has been demonstrated by scaling up the reaction to 1 g and by preparing sunscreen/antifungal agents. The kinetic study suggests that the reaction is an approximate 1st order with respect to the iron catalyst, and the initial rate of the reaction is 3.6 x 10-2 M h-1. Mechanistic investigations using NMR spectroscopy indicated the existence of an [Fe-H] intermediate, and control experiments using a radical trapping reagent and EPR revealed the absence of any radical species in the reaction. Precious and rare, late transition metals have been extensively used in carbonylation. An earth abundant iron-catalyst is reported here for hydroalkoxycarbonylation of alkynes in the presence of CO as C1 source.

}, issn = {2044-4753}, doi = {10.1039/d3cy00843f}, author = {Tewari, Tanuja and Kumar, Rohit and Chikkali, Samir H.} } @article {48924, title = {Iron-catalyzed alkoxylation, dehydrogenative-polymerization and tandem hydrosilylative-alkoxylation}, journal = {Chemistry- a european journal }, volume = {29}, year = {2023}, month = {AUG }, type = {Article}, abstract = {

Alkoxylation, hydrosilylative-alkoxylation, and dehydrogenative-polymerization are some of the most widely used transformations in synthetic chemistry. However, these transformations are traditionally catalyzed by precious, and rare late-transition metals. Presented here is a molecularly defined iron complex that catalyzes alkoxylation, tandem hydrosilylative-alkoxylation, and dehydrogenative polymerization of silanes under mild conditions. The iron complex [Fe(CO)(4)(H)(SiPh3)] 1 catalyzes a direct Si-O coupling reaction between an array of silanes and alcohols to produce desired alkoxysilanes in excellent yield, with H-2 as the only byproduct. The iron catalyst tolerates various functional groups and provides access to 20 alkoxysilanes, including essential molecules such as \& beta;-citronellol and cholesterol. Further, complex 1 catalyzes the polymerization of renewable diol and silane monomer to produce a renewable and degradable poly(isosorbide-silyl ether). Remarkably, complex 1 catalyzes a tandem hydrosilylative-alkoxylation of alkynes under mild conditions to yield unsaturated silyl ethers. The synthetic utility has been demonstrated by gram-scale alkoxylation and hydrosilylative-alkoxylation reactions.

}, keywords = {alkoxylation, dehydrogenative polymerization, earth abundant catalysts, hydrosilylative-alkoxylation, Iron Catalyst}, issn = {0947-6539}, doi = {10.1002/chem.202301375}, author = {Sen, Anirban and Kumar, Rohit and Tewari, Tanuja and Gonnade, Rajesh G. and Chikkali, Samir H.} } @article {48311, title = {Iron-catalyzed magnesium-mediated formal hydroformylation of alkynes and alkenes}, journal = {ChemCatChem}, volume = {15}, year = {2023}, month = {FEB }, type = {Article}, abstract = {

Alkynes and alkenes are routinely converted to corresponding synthetically versatile aldehydes using rhodium-catalyzed hydroformylation. However, rhodium is rare, precious, costly, and depleting at a considerably high rate. Reported here is iron-catalyzed, magnesium-mediated, formal hydroformylation of alkynes and alkenes in the absence of syngas. Readily available FeCl2 in the presence of alkyl magnesium halide, and dimethyl formamide, catalyzes hydroformylation of various alkynes and selectively produces alpha,beta-unsaturated aldehydes in good to excellent conversion. Mechanistic investigations revealed the presence of vinyl magnesium intermediate, the kinetic study disclosed the first-order dependence of the reaction on iron loading, and the control experiment authenticated the iron catalyst{\textquoteright}s homogeneous nature. The scope of this methodology was amplified, and 20 alkenes were examined. [Fe(acac)(3)] in the presence of ligand, alkyl magnesium halide, and dimethyl formamide catalyzed the hydroformylation of alkenes and displayed good to excellent conversion. An earth-abundant iron catalyst offering a syngas cylinder-free safe alternative to high-pressure hydroformylation has been reported.

}, keywords = {aldehydes, alkenes, Alkynes, Hydroformylation, iron catalysis}, issn = {1867-3880}, doi = {10.1002/cctc.202201394}, author = {Tewari, Tanuja and Kumar, Rohit and Chikkali, Samir H.} } @article {48957, title = {Iron-catalyzed regioselective C-H alkylation of indoles: an additive-free approach in renewable solvent}, journal = {Green Chemistry }, volume = {25}, year = {2023}, month = {NOV }, pages = {9733-9743}, type = {Journal Article}, abstract = {

Alkylated indoles are important motifs in various biologically active molecules and drug candidates. Herein, we report a mild and efficient iron-catalyzed protocol for synthesizing alkylated indoles via C-H bond alkylation of indoles with unactivated alkenes, demonstrating a high level of regioselectivity. The reaction occurs under additive-free, solvent-free (or trace green solvent, 2-MeTHF) and less energy-intensive conditions using a sustainable metal catalyst and provides easy access to privileged alkylated indoles with anti-Markovnikov selectivity. Alkylation is compatible with important functionalities, such as fluoro, chloro, trifluoromethyl, alkenyl, ether, thioether, silyl, and siloxane, including heteroaryl, pyridinyl, carbazolyl, and indolyl moieties (45 examples, up to 96\% yield). The developed protocol is very simple, straightforward, and fully accords with the principles of green chemistry. A detailed mechanistic investigation manifests the facile indole{\textquoteright}s C-H activation at the Fe(0) center, reversible 1,2-insertion of the alkene into the Fe-H bond of a metallacycle, and a turnover-limiting reductive elimination. Alkylated indoles are important motifs in various biologically active molecules and drug candidates.

}, keywords = {Aromatic Ketones, Green, organic synthesis}, issn = {1463-9262}, doi = {10.1039/d3gc03709f}, author = {Pradhan, Chandini and Jagtap, Rahul A. and Samal, Pragnya Paramita and Krishnamurty, Sailaja and Punji, Benudhar} } @article {48464, title = {Isolation and biochemical characterization of acid phytase from aspergillus niger and its applications in dephytinization of phytic acid in poultry feed ingredients}, journal = {Microbiology}, volume = {92}, year = {2023}, month = {APR}, pages = {221-229}, type = {Article}, abstract = {

Acidic phytase (PHY-B) was isolated from Aspergillus niger BIONCL8 strain, and assessed its application for the dephytinization of poultry feed ingredients. Aspergillus niger BIONCL8 strain was identified by precise molecular methods by targeting internal transcribed spacer (ITS) region of the fungi and molecular detection of PHY gene in the strain was confirmed by sequence analysis with respect to PHY production. The enzyme was isolated and purified by DEAE Sephadex A-50 and Bio-Gel P-60 Gel ion-exchange chromatography. The estimated molecular weight of the protein was 65 kDa on SDS-PAGE, it had a specific activity of 21.18 U/mg. The molecular weight of the protein was confirmed by matrix-assisted laser desorption ionization time-of-flight mass spectrometry (MALDI-TOF-MS). The peptide sequence of PHY-B was identified using high resolution-mass spectrometry (LC-HR-MS), and its physicochemical parameters were studied. The PHY was stable at acidic pH 2.1, most active at 40 degrees C and was stable up to 80 degrees C, retaining 30\% residual activity after 1 h of incubation. The PHY activity was enhanced in the presence of Mg2+ and EDTA, and activity was inhibited in the presence of Hg2+ and K+. The K-m and V-max of PHY were recorded as 3.35 mM and 1.27 U/mg, respectively. The PHY was shown to play a significant role in decreasing PA content in various poultry feed ingredients, ranging from 48.14 to 82.14\%. The novel features of the enzyme can be used to decrease the PA content in feed ingredients and increase the bioavailability of nutrients to non-ruminant animals.

}, keywords = {Aspergillus niger, dephytinization, high resolution-mass spectrometry, ion-exchange chromatography, matrix-assisted laser desorption ionization time-of-flight mass spectrometry, Phytase}, issn = {0026-2617}, doi = {10.1134/S0026261722601452}, author = {Bhandari, Y. and Sonwane, B. and Vamkudoth, K. R.} } @article {48717, title = {Isolation and molecular characterization of indigenous penicillium chrysogenum/rubens strain portfolio for penicillin V production}, journal = {Microorganisms}, volume = {11}, year = {2023}, month = {APR}, pages = {1132}, type = {Article}, abstract = {

Beta (beta)-lactam antibiotic is an industrially important molecule produced by Penicillium chrysogenum/rubens. Penicillin is a building block for 6-aminopenicillanic acid (6-APA), an important active pharmaceutical intermediate (API) used for semi-synthetic antibiotics biosynthesis. In this investigation, we isolated and identified Penicillium chrysogenum, P. rubens, P. brocae, P. citrinum, Aspergillus fumigatus, A. sydowii, Talaromyces tratensis, Scopulariopsis brevicaulis, P. oxalicum, and P. dipodomyicola using the internal transcribed spacer (ITS) region and the beta-tubulin (BenA) gene for precise species identification from Indian origin. Furthermore, the BenA gene distinguished between complex species of P. chrysogenum and P. rubens to a certain extent which partially failed by the ITS region. In addition, these species were distinguished by metabolic markers profiled by liquid chromatography-high resolution mass spectrometry (LC-HRMS). Secalonic acid, Meleagrin, and Roquefortine C were absent in P. rubens. The crude extract evaluated for PenV production by antibacterial activities by well diffusion method against Staphylococcus aureus NCIM-2079. A high-performance liquid chromatography (HPLC) method was developed for simultaneous detection of 6-APA, phenoxymethyl penicillin (PenV), and phenoxyacetic acid (POA). The pivotal objective was the development of an indigenous strain portfolio for PenV production. Here, a library of 80 strains of P. chrysogenum/rubens was screened for PenV production. Results showed 28 strains capable of producing PenV in a range from 10 to 120 mg/L when 80 strains were screened for its production. In addition, fermentation parameters, precursor concentration, incubation period, inoculum size, pH, and temperature were monitored for the improved PenV production using promising P. rubens strain BIONCL P45. In conclusion, P. chrysogenum/rubens strains can be explored for the industrial-scale PenV production.

}, keywords = {beta-tubulin gene, high-performance liquid chromatography, internal transcribed spacer region, Penicillium chrysogenum/rubens, phenoxymethyl penicillin}, doi = {10.3390/microorganisms11051132}, author = {Sawant, Amol M. and Navale, Vishwambar D. and Vamkudoth, Koteswara Rao} } @article {48939, title = {Isomer effect on energy storage of π-extended S-shaped double[6]heterohelicene}, journal = { Angewandte chemie-international edition}, volume = {62}, year = {2023}, month = {NOV}, type = {Article}, abstract = {

Recently, chiral and nonplanar cutouts of graphene have been the favorites due to their unique optical, electronic, and redox properties and high solubility compared with their planar counterparts. Despite the remarkable progress in helicenes, pi-extended heterohelicenes have not been widely explored. As an anode in a lithium-ion battery, the racemic mixture of pi-extended double heterohelical nanographene containing thienothiophene core exhibited a high lithium storage capability, attaining a specific capacity of 424 mAh g-1 at 0.1 A g-1 with excellent rate capability and superior long-term cycling performance over 6000 cycles with negligible fade. As a first report, the pi-extended helicene isomer (PP and MM), with the more interlayer distance that helps faster diffusion of ions, has exhibited a high capacity of 300 mAh g-1 at 2 A g-1 with long-term cycling performance over 1500 cycles compared to the less performing MP and PM isomer and racemic mixture (150 mAh g-1 at 2 A g-1). As supported by single-crystal X-ray analysis, a unique molecular design of nanographenes with a fixed (helical) molecular geometry, avoiding restacking of the layers, renders better performance as an anode in lithium-ion batteries. Interestingly, the recycled nanographene anode material displayed comparable performance. A pi-extended double heterohelical nanographene of thienothiophene core fused with two hexabenzocoronene units exhibits excellent performance as an anode in a lithium-ion battery. The isomer (PP and MM) with more interlayer distance exhibited a high lithium storage capability compared to the other isomer and racemic mixture. Helical nanographene anodes display excellent rate capability, superior long-term cycling performance, and recyclability.image

}, keywords = {Battery, graphene, Li-ion battery, nanographene, Organic Electrode Material}, issn = {1433-7851}, doi = {10.1002/anie.202311657}, author = {Kumar, Viksit and Bharathkumar, H. J. and Dongre, Sangram D. and Gonnade, Rajesh and Krishnamoorthy, Kothandam and Babu, Sukumaran Santhosh} } @article {49048, title = {I2-catalyzed three-component synthesis of 3-selenylated pyrazolo[1,5-a]pyrimidines}, journal = {New Journal of Chemistry}, volume = {48}, year = {2024}, month = {MAY }, pages = {9480-9485}, type = {Article}, abstract = {

A straightforward protocol has been developed to access 3-selenylated pyrazolo[1,5-a]pyrimidines from readily available amino pyrazoles, chalcones, and diaryl/dialkyl diselenides. This I-2-catalyzed methodology is highly useful for synthesizing a wide range of functionalized 3-(aryl/alkylselanyl)pyrazolo[1,5-a]pyrimidine derivatives. Mechanistic investigation disclosed that iodine catalysis is very important in both the cyclization process as well as in the C-H selenylation step. Moreover, the developed reaction conditions are also applicable for the cyclization of amino pyrazole with enaminone followed by C-H selenylation in one pot. The use of simple reagents and catalyst, wide substrate scope, mild and metal-free reaction conditions, and practical applicability are the attractive facets of this approach.

}, issn = {1144-0546}, doi = {10.1039/d3nj05847f}, author = {Choudhuri, Tathagata and Paul, Suvam and Sikdar, Papiya and Das, Sourav and Sawant, Sanghapal D. and Bagdi, Avik Kumar} } @article {49244, title = {Identification of a hidden, highly aggregation-prone intermediate of full-length TDP-43 that triggers its misfolding and amyloid aggregation}, journal = {Biochemistry}, volume = {63}, year = {2024}, month = {NOV}, pages = {3100-3113}, type = {Article}, abstract = {

In cells, TDP-43 is a crucial protein that can form harmful amyloid aggregates linked to fatal and incurable human neurodegenerative disorders. Normally, TDP-43 exists in a smaller soluble native state that prevents aggregation. However, aging and stress can destabilize this native state, leading to the formation of disease-causing amyloid aggregates via the formation of partially unfolded, high-energy intermediates with a greater tendency to aggregate. These intermediates are crucial in the early stages of amyloid formation and are challenging to study due to their low stability. Understanding the structure of these early aggregation-prone states of TDP-43 is essential for designing effective treatments for TDP-43 proteinopathies. Targeting these initial intermediates could be more effective than focusing on fully formed amyloid aggregates. By disrupting the aggregation process at this early stage, we may be able to prevent the progression of diseases related to TDP-43 aggregation. Hence, we decided to uncover the hidden, high-energy intermediates in equilibrium with the native states of TDP-43 by modulating the thermodynamic stability of the soluble native dimer (N form) and monomeric molten globular state (MG form) of full-length TDP-43. The thermodynamic modulation performed in the current study successfully revealed the highly aggregation-prone intermediate of full-length TDP-43, i.e., PUF. Moreover, we observed that along with high aggregation propensity, the aggregation kinetics and mechanisms of PUF differ from previously identified intermediates of full-length TDP-43 (the MG and I forms). The information regarding the initial aggregation-prone state of full-length TDP-43 could lead to therapies for amyloid diseases by halting early protein aggregation.

}, issn = {0006-2960}, doi = {10.1021/acs.biochem.4c00389}, author = {Doke, Abhilasha A. and Jha, Santosh Kumar} } @article {49464, title = {Immunogenicity of SARS-CoV-2 vaccines BBV152 (COVAXIN{\textregistered}) and ChAdOx1 nCoV-19 (COVISHIELD{\texttrademark}) in seronegative and seropositive individuals in India: a multicentre, nonrandomised observational study}, journal = {Lancet Regional Health - Southeast Asia}, volume = {22}, year = {2024}, month = {MAR}, type = {Article}, abstract = {

Background:\ There are limited global data on head-to-head comparisons of vaccine platforms assessing both humoral and cellular immune responses, stratified by pre-vaccination serostatus. The COVID-19 vaccination drive for the Indian population in the age group 18-45 years began in April 2021 when seropositivity rates in the general population were rising due to the delta wave of COVID-19 pandemic during April-May 2021.

Methods:\ Between June 30, 2021, and Jan 28, 2022, we enrolled 691 participants in the age group 18-45 years across four clinical sites in India. In this non-randomised and laboratory blinded study, participants received either two doses of Covaxin{\textregistered} (4 weeks apart) or two doses of Covishield{\texttrademark} (12 weeks apart) as per the national vaccination policy. The primary outcome was the seroconversion rate and the geometric mean titre (GMT) of antibodies against the SARS-CoV-2 spike and nucleocapsid proteins post two doses. The secondary outcome was the frequency of cellular immune responses pre- and post-vaccination.

Findings:\ When compared to pre-vaccination baseline, both vaccines elicited statistically significant seroconversion and binding antibody levels in both seronegative and seropositive individuals. In the per-protocol cohort, Covishield{\texttrademark} elicited higher antibody responses than Covaxin{\textregistered} as measured by seroconversion rate (98.3\% vs 74.4\%, p \< 0.0001 in seronegative individuals; 91.7\% vs 66.9\%, p \< 0.0001 in seropositive individuals) as well as by anti-spike antibody levels against the ancestral strain (GMT 1272.1 vs 75.4 binding antibody units/ml [BAU/ml], p \< 0.0001 in seronegative individuals; 2089.07 vs 585.7 BAU/ml, p \< 0.0001 in seropositive individuals). As participants at all clinical sites were not recruited at the same time, site-specific immunogenicity was impacted by the timing of vaccination relative to the delta and omicron waves. Surrogate neutralising antibody responses against variants-of-concern including delta and omicron was higher in Covishield{\texttrademark} recipients than in Covaxin{\textregistered} recipients; and in seropositive than in seronegative individuals after both vaccination and asymptomatic infection (omicron variant). T cell responses are reported from only one of the four site cohorts where the vaccination schedule preceded the omicron wave. In seronegative individuals, Covishield{\texttrademark} elicited both CD4+ and CD8+ spike-specific cytokine-producing T cells whereas Covaxin{\textregistered} elicited mainly CD4+ spike-specific T cells. Neither vaccine showed significant post-vaccination expansion of spike-specific T cells in seropositive individuals.

}, doi = {10.1016/j.lansea.2024.100361.}, author = {Asokan, Mangaiarkarasi S. and Joan, Roshni Florina and Babji, Sudhir and Dayma, Girish and Nadukkandy, Prajitha and Subrahmanyam, Vinutha and Pandey, Archana and Malagi, Girish and Arya, Pooja and Mahajan, Vibhuti and Bhavikatti, Jayateerth and Pawar, Ketakee and Thorat, Aishwarya and Shah, Priyanki and Goud, Ramakrishna B. and Roy, Bishnudeo and Rajukutty, Shon and Immanuel, Sushil and Agarwal,Dhiraj and Saha, Sankhanil and Shivaraj, Akshatha and Panikulam, Patricia and Shome, Rajeshwari and Gulzar, Shah-E-Jahan and Sharma, Anusmrithi U. and Naik, Ajinkya and Talashi, Shruti and Belekar, Madhuri and Yadav, Ritu and Khude, Poornima and V, Mamatha and Shivalingaiah, Sudarshan and Deshmukh, Urmila and Bhise, Chinmayee and Joshi, Manjiri and Inbaraj, Leeberk Raja and Chandrasingh, Sindhulina and Ghose, Aurnab and Jamora, Colin and Karumbati, Anandi S. and Sundaramurthy, Varadharajan and Johnson, Avita and Ramesh, Naveen and Chetan, Nirutha and Parthiban, Chaitra and Ahmed, Asma and Rakshit, Srabanti and Adiga, Vasista and D{\textquoteright}souza, George and Rale, Vinay and George, Carolin Elizabeth and John, Jacob and Kawade, Anand and Chaturvedi, Akanksha and Raghunathan, Anu and Dias, Mary and Bhosale, Anand and Raghu, Padinjat and Shashidhara, L. S. and yakarnam, Annapurna V. and Bal, Vineeta and Kang, Gagandeep and Mayor, Satyajit} } @article {49010, title = {Implications of natural 3'-5'- linkages in the loop region of isomeric 2'-5'-linked thrombin-binding aptamer}, journal = {Chemistryselect}, volume = {9}, year = {2024}, month = {APR }, type = {Article}, abstract = {

The backbone modification of the thrombin-binding aptamer (TBA) in the TT and TGT loop regions by isomeric 2 {\textquoteleft}-5 {\textquoteleft}-linkages was found to impose additive destabilizing effects on the thermal stability of the G-quadruplex structure. In contrast, the thermal stability of isomeric 2 {\textquoteleft}-5 {\textquoteleft}-linked TBA, i. e., isoTBA, was significantly improved by isomeric 3 {\textquoteleft}-5 {\textquoteleft}-phosphodiester linkages. The isoTBA, when modified with 3 {\textquoteleft}-5 {\textquoteleft}-linkages in both lateral TT loops (isoTBA202), exhibited higher thermal stability and enzymatic stability in comparison to other oligomers in the present study, and TBA202 showed higher antithrombin activity than other loop-modified TBA oligomers.

}, keywords = {2 {\textquoteleft}-5 {\textquoteleft}-linked-linked DNA, DNA-isoDNA chimera, isoDNA, loop-modification, thrombin-binding aptamer}, issn = {2365-6549}, doi = {10.1002/slct.202304254}, author = {Aher, Manisha and Kumar, Vaijayanti A. and Fernandes, Moneesha} } @article {49012, title = {Improved protein dynamics and hydration in the martini3 coarse-grain model}, journal = {Journal of Chemical Information and Modelling }, volume = {64}, year = {2024}, month = {JAN}, pages = {837-850}, type = {Article}, abstract = {

The Martini coarse-grain force-field has emerged as an important framework to probe cellular processes at experimentally relevant time- and length-scales. However, the recently developed version, the Martini3 force-field with the implemented Go model (Martini3Go), as well as previous variants of the Martini model have not been benchmarked and rigorously tested for globular proteins. In this study, we consider three globular proteins, ubiquitin, lysozyme, and cofilin, and compare protein dynamics and hydration with observables from experiments and all-atom simulations. We show that the Martini3Go model is able to accurately model the structural and dynamic features of small globular proteins. Overall, the structural integrity of the proteins is maintained, as validated by contact maps, radii of gyration (Rg), and SAXS profiles. The chemical shifts predicted from the ensemble sampled in the simulations are consistent with the experimental data. Further, a good match is observed in the protein-water interaction energetics, and the hydration levels of the residues are similar to atomistic simulations. However, the protein-water interaction dynamics is not accurately represented and appears to depend on the protein structural complexity, residue specificity, and water dynamics. Our work is a step toward testing and assessing the Martini3Go model and provides insights into future efforts to refine Martini models with improved solvation effects and better correspondence to the underlying all-atom systems.

}, issn = {1549-9596}, doi = {10.1021/acs.jcim.3c00802}, author = {Kharche, Shalmali and Yadav, Manjul and Hande, Vrushali and Prakash, Shikha and Sengupta, Durba} } @article {49280, title = {In silico discovery of a neutral 2π aromatic silicon aluminum compound}, journal = {Organometallics}, volume = {43}, year = {2024}, month = {JUL}, pages = {1583-1592}, type = {Article}, abstract = {

The recently developed ab initio nanoreactor (AINR) approach to identifying reaction intermediates and pathways without the necessity of experimental input has been employed in the current work to locate new cyclic silicon-based structures that have the potential to display aromaticity. Using this approach, we have identified many cyclic silicon-based molecules that have been experimentally reported over the past three decades. More importantly, the current work showcases an interesting new molecule that has been discovered through this approach: a four-membered cyclic compound of silicon and aluminum that displays significant 2 pi aromaticity and is capable of the activation of important small molecules such as ammonia.

}, issn = {0276-7333}, doi = {10.1021/acs.organomet.4c00151}, author = {Sharma, Himanshu and Vanka, Kumar} } @article {49106, title = {In situ monitoring of competitive coformer exchange reaction by 1H MAS solid-state NMR}, journal = {Molecualr Pharmaceutics}, volume = {21}, year = {2024}, month = {FEB }, pages = {1479-1489}, type = {Article}, abstract = {

In a competitive coformer exchange reaction, a recent topic of interest in pharmaceutical research, the coformer in a pharmaceutical cocrystal is exchanged with another coformer that is expected to form a cocrystal that is more stable. There will be a competition between coformers to form the most stable product through the formation of hydrogen bonds. This will cause destabilization of the pharmaceutical products during processing or storage. Therefore, it is important to develop a mechanistic understanding of this transformation by monitoring each and every step of the reaction, employing a technique such as H-1 nuclear magnetic resonance (NMR). In this study, an in situ monitoring of a coformer exchange reaction is carried out by H-1 magic angle spinning (MAS) solid-state NMR (SSNMR) at a spinning frequency of 60 kHz. The changes in caffeine maleic acid cocrystals on addition of glutaric acid and caffeine glutaric cocrystals on addition of maleic acid were monitored. In all of the reactions, it has been observed that caffeine glutaric acid Form I is formed. When glutaric acid was added to 2:1 caffeine maleic acid, the formation of metastable 1:1 caffeine glutaric acid Form I was observed at the start of the experiment, indicating that the centrifugal pressure is enough for the formation. The difference in the end product of the reactions with a similar reaction pathway of 1:1 and 2:1 reactant stoichiometry indicates that a complete replacement of maleic acid has occurred only in the 1:1 stoichiometry of the reactants. The polymorphic transition of caffeine glutaric acid Form II to Form I at higher temperatures was a crucial reason that triggered the exchange of glutaric acid with maleic acid in the reaction of caffeine glutaric acid and maleic acid. Our results are novel since the new reaction pathways in competitive coformer exchange reactions enabled understanding the remarkable role of stoichiometry, polymorphism, temperature, and centrifugal pressure.

}, keywords = {caffeine cocrystal, coformer exchange reaction, in situ monitoring, polymorphism, Solid-state NMR}, issn = {1543-8384}, doi = {10.1021/acs.molpharmaceut.3c01118}, author = {Hareendran, Chaithanya and Alsirawan, Bashir and Paradkar, Anant and Ajithkumar, T. G.} } @article {49045, title = {In situ synthesis of metal (Bi0)-semiconductor [BiOX (X = Cl, Br, and I)] nanocomposites as a highly effective catalyst for the reduction of 4-nitrophenol to 4-aminophenol}, journal = {New Journal of Chemistry }, volume = {48}, year = {2024}, month = {MAY }, pages = {9840-9855}, type = {Article}, abstract = {

The reduction of 4-nitrophenol (4-NP) to 4-aminophenol (4-AP) has been efficiently catalyzed by in situ generated Bi-0-BiOX (X = Cl, Br, I) nanocomposites in the presence of sodium borohydride (NaBH4). The hierarchical 3D arrays of precursors (BiOCl, BiOBr, and BiOI) have been synthesized by a facile co-precipitation method at ambient temperature. The metallic Bi-0 is generated in situ by partial reduction of the Bi3+ ions in BiOX (X = Cl, Br, and I) mediated by NaBH4 during the conversion of 4-NP to 4-AP. In situ generated Bi-0-BiOX shows better catalytic activity than Bi-0-BiOX composite formed by mixing individually synthesized metallic Bi-0 particles with semiconducting BiOX nanoparticles. The Bi-0-BiOI nanocomposite demonstrated higher catalytic activity (k(app) = 0.529 min(-1)) compared to Bi-0-BiOCl (k(app) = 0.095 min(-1)) and Bi-0-BiOBr (k(app) = 0.098 min(-1)) due to its efficient conversion into metallic Bi-0. The approximate percentage composition of in situ generated metallic Bi-0 on the surface of BiOCl, BiOBr, and BiOI is nearly 10, 17, and 25\%, respectively. Further, the reduction of 4-NP has been completed within 24, 22, and 6 minutes by in situ generated Bi-0-BiOCl, Bi-0-BiOBr, and Bi-0-BiOI nanocomposites from BiOCl, BiOBr, and BiOI, respectively. Extensive studies have been conducted to generate a better understanding of the actual catalytic sites present on the surface of the catalysts.

}, issn = {1144-0546}, doi = {10.1039/d4nj01126k}, author = {Singh, Dinesh and Poddar, Pankaj} } @article {49362, title = {Indazole-5-amine (AIA) as competing corrosion coating to Benzotriazole (BTAH) at the interface of Cu: A DFT and BOMD case study}, journal = {Computational and Theoretical Chemistry}, volume = {1239}, year = {2024}, month = {SEP}, pages = {114762}, type = {Article}, abstract = {

This study compares three organic compounds-benzotriazole (BTAH), imidazole (IM), and indazole-5-amine (AIA)-as corrosion inhibitors for copper substrates. Using Density Functional Theory (DFT) and Born-Oppenheimer Molecular Dynamics (BOMD) calculations, it identifies AIA as a promising and cost-effective alternative to the toxic BTAH. The adsorption strength on Cu(1 0 0) surfaces is ranked AIA\>BTAH\>IM for both neutral and deprotonated forms. These findings are supported by electronic parameter studies, including Bader charge analysis, density of states (DOS), charge density differences (CDD), and frontier molecular orbital analysis. AIA shows the best adsorption in a parallel orientation at the top site. Packing studies reveal that hydrogen bonding stabilizes the interaction energies within self-assembled AIA aggregates. Organometallic complexation studies reveal that deprotonated BTAH exhibits higher interaction energy with a single Cu atom compared to AIA when bonded through the carbon end, consistent with the findings from BOMD studies. However, on periodic Cu surfaces, AIA outperforms BTAH molecules as seen from adsorption energies. This investigation highlights AIA{\textquoteright}s potential as a superior and more economical corrosion inhibitor for copper.

}, keywords = {Adsorption, Born-Oppenheimer molecular dynamics, Corrosion inhibition, Density functional theory, Indazole derivatives}, issn = {2210-271X}, doi = {10.1016/j.comptc.2024.114762}, author = {Samal, Pragnya Paramita and Singh, Chandrodai Pratap and Tiwari, Shivani and Shah, Vaishali and Krishnamurty, Sailaja} } @article {49264, title = {Influence of deposition potential on electrodeposited bismuth-copper oxide electrodes for asymmetric supercapacitor}, journal = {BATTERIES \& SUPERCAPS}, volume = {7}, year = {2024}, month = {JUN}, type = {Journal Article}, keywords = {Bi2CuO4, Deposition Potential, Electrodeposition, supercapacitor, thin film}, doi = {10.1002/batt.202400163}, author = {Bobade, Rushikesh G. and Dabke, Niteen B. and Shaikh, Shoyebmohamad F. and Al-Enizi, Abdullah M. and Pandit, Bidhan and Lokhande, Balkrishna J. and Ambare, Revanappa C.} } @article {49047, title = {Influence of the crystal plane orientation in enhancing the electrochemical performance of a trication-substituted cathode for Li-ion batteries}, journal = {Energy and Fuels}, volume = {38}, year = {2024}, month = {FEB}, pages = {4653-4665}, type = {Article}, abstract = {

High-voltage spinel cathodes with low nickel are promising candidates for Li-ion batteries owing to their high energy and power density, thermal stability, and eco-friendliness. However, the high operating voltage (similar to 4.7 V) leads to the decomposition of electrolytes, structural disorder, and deterioration of the cathode-electrolyte interphase (CEI) as well as hinders practical capability. We have synthesized trication-substituted spinel cathode materials with exposed (111) crystal planes and truncated octahedral shapes. These materials have demonstrated high specific discharge capacity and high rate capability up to 1000 cycles with a voltage window of 3.5-5 V. The crystal plane orientation of these materials has been investigated using X-ray diffraction of electrodes and electron microscopic studies and correlated with the electrochemical performance of the surface plane of exposed cathode materials. Among the three synthesized materials, the LMNFA2 cathode has shown a specific discharge capacity of 109.29 mAh g(-1) at 1 C after 1000 cycles with a capacity retention of 76.3\%, which is nearly equal to the previously reported dual-phase material with the same metal compositions.

}, issn = {0887-0624}, doi = {10.1021/acs.energyfuels.3c03794}, author = {Shivamurthy, Bogalera Papaiah and Thripuranthaka, Marulasiddappa and Shelke, Manjusha V. and Nayaka, Girish Praveen} } @article {48967, title = {Inhibition of trehalose synthesis in lepidoptera reduces larval fitness}, journal = {Advanced Biology }, volume = {8}, year = {2024}, month = {FEB}, type = {Article}, abstract = {

Trehalose is synthesized in insects through the trehalose 6-phosphate synthase and phosphatase (TPS/TPP) pathway. TPP dephosphorylates trehalose 6-phosphate to release trehalose. Trehalose is involved in metamorphosis, but its relation with body weight, size, and developmental timing is unexplored. The expression and activity of TPS/TPP fluctuate depending on trehalose demand. Thus, TPS/TPP inhibition can highlight the significance of trehalose in insect physiology. TPS/TPP transcript levels are elevated in the pre-pupal and pupal stages in Helicoverpa armigera. The inhibition of recombinantly expressed TPP by N-(phenylthio)phthalimide (NPP), is validated by in vitro assays. In vivo inhibition of trehalose synthesis reduces larval weight and size, hampers metamorphosis, and reduces its overall fitness. Insufficient trehalose leads to a shift in glucose flux, reduced energy, and dysregulated fatty acid oxidation. Metabolomics reaffirms the depletion of trehalose, glucose, glucose 6-phosphate, and suppressed tricarboxylic acid cycle. Reduced trehalose hampers the energy level affecting larval vitality. Through trehalose synthesis inhibition, the importance of trehalose in insect physiology and development is investigated. Also, in two other lepidopterans, TPP inhibition impedes physiology and survival. NPP is also found to be effective as an insecticidal formulation. Overall, trehalose levels affect the larval size, weight, and metabolic homeostasis for larval-pupal transition in lepidoptera. Inhibition of trehalose synthesis enzyme TPS/TPP is a good model to study the contribution of trehalose in attaining body weight and in larval-pupal transition. Transcriptomics and metabolomics studies reveal overall reduced energy and dysregulated glucose, protein, and fatty acid metabolism.image

}, keywords = {Lepidoptera, metabolic homeostasis, trehalose, trehalose 6-phosphate phosphatase}, issn = {2701-0198}, doi = {10.1002/adbi.202300404}, author = {Tellis, Meenakshi B. and Mohite, Sharada D. and Nair, Vineetkumar S. and Chaudhari, Bhagyashri Y. and Ahmed, Shadab and Kotkar, Hemlata M. and Joshi, Rakesh S.} } @article {49041, title = {Insights into the structure of sucralfate by advanced solid- and liquid-state NMR}, journal = {Molecualr Pharmaceutics }, volume = {21}, year = {2024}, month = {FEB }, pages = {1390-1401}, type = {Article}, abstract = {

Sucralfate, which is a sucrose octasulfate aluminum complex, is an active pharmaceutical ingredient (API) falling in the category of cytoprotective agents which are very effective for gastric and duodenal ulcers. On interaction with stomach acid, it ionizes into aluminum and sucrose octasulfate ions to form a protective layer over the ulcerated region inhibiting further attack from acid. The mechanism of action of sucralfate in the context of its structure is not well understood. Considering that at least two forms of this API are available in the market, there are no reports on the various forms of sucralfate and differences in their pharmacological action. We characterized the two forms of sucralfate using multinuclear, multidimensional solid-state NMR, and the results show significant structural differences between them arising from variation in the aluminum environment and the level of hydration. The impact of structural differences on pharmacological action was examined by studying acid-induced Al release by Al-27 liquid-state NMR. The sucralfate, European pharmaceutical standard, Form I, undergoes faster disruption in acid compared to Form II. The difference is explained on the basis of structural differences in the two forms which gives significant insights into the action of sucralfate in relation to its structure.

}, keywords = {(27)AlMQMAS, H-1-H-1 DQSQ, pharmacological action, solid-stateNMR, sucralfate}, issn = {1543-8384}, doi = {10.1021/acs.molpharmaceut.3c01042}, author = {Hareendran, Chaithanya and Ravindranathan, Sapna and Ajithkumar, T. G.} } @article {49404, title = {Insights on prussian blue analogue cathode material engineered with polypyrrole surface protection layer for aqueous rechargeable zinc metal battery}, journal = {Small}, year = {2024}, month = {NOV}, type = {Article; Early Access}, abstract = {

One of the key intricacies against using Prussian blue analogues (PBAs) in aqueous batteries is their gradual dissolution in aqueous electrolytes, resulting in inadequate cycling stability. Besides, the rate capability of PBAs is limited due to their poor electrical conductivity. To overcome these challenges, it is essential to tune the physical and chemical properties of PBAs at the nano regime without affecting the inherent charge storage properties, especially at high-voltage operating conditions. Through this work, a strategy is demonstrated to enhance the electrochemical performance of vanadium-based PBA (V-PBA) by surface engineering using a conducting polymer nano-skin (V-PBA/PPy) for aqueous zinc metal batteries. The polypyrrole (PPy) nano-skin over the V-PBA nanoparticles acts as an electron percolation path to ameliorate the poor electronic conductivity of the otherwise pristine V-PBA. Interestingly, the V-PBA with an optimized polypyrrole coating (V-PBA/PPy-2) exhibits an enhanced specific capacity (173 mAh g-1 at 0.10 A g-1) than the pristine V-PBA counterpart (80 mAh g-1) and 85\% capacity retention up to 500 cycles. The DFT calculation confirms the synergistic interaction between PPy and V-PBA and the presence of PPy favors the adsorption of Zn.

}, keywords = {aqueous rechargeable zinc metal battery, DFT, polypyrrole coating, Prussian blue analogue, surface protection layer}, issn = {1613-6810}, doi = {10.1002/smll.202409947}, author = {Puthiyaveetil, Priyanka Pandinhare and Nair, Aathira and Dilwale, Swati and Kurian, Maria and Joshi, Kavita and Kurungot, Sreekumar} } @article {49461, title = {Integrated genomic and functional analysis of Streptomyces sp. UP1A-1 for bacterial wilt control and solanaceae yield increase}, journal = {Gene Reports}, volume = {37}, year = {2024}, month = {DEC}, type = {Article}, abstract = {

Ralstonia solanacearum\ is one of the most destructive soil-borne pathogen, causing bacterial wilt to the solanaceae vegetables.\ Streptomyces\ sp. UP1A-1 isolated from healthy solanaceae rhizosphere soil, exhibited the lowest disease incidence and increased fruit yield of solanaceae vegetables. However, the genomic and functional properties of UP1A-1 are unclear. Therefore, we conducted the present study to elucidate the genomic characteristics of UP1A-1 by whole genome sequencing. The results indicate that the genome of\ Streptomyces\ sp. UP1A-1 consists of 8,252,902\ bp and contains 72.42\ \%\ G\ +\ C. We identified the genes that confer plant growth promoting (PGP) function, which include those involved in siderophore production, indole-3-acetic acid biosynthesis, phosphate solubilization, nitrogen metabolism, and potassium metabolism. We also identified several other genes, such as chitinase, peroxidase, superoxide dismutase, catalase, proline biosynthesis, and glucose dehydrogenase, which are believed to be involved in the control of wilt disease. These genes revealed that the strain UP1A-1 has physiologically adapted to varied environmental conditions and could potentially control both abiotic and biotic stresses.

}, doi = {https://doi.org/10.1016/j.genrep.2024.102012}, author = {Kaari, Manigundan and Manikkam, Radhakrishnan and Joseph, Jerrine and Krishnan, Sakthivel and Annamalai, Kishore Kumar and Khan, Abujunaid and Rajput, Vinay and Dastager, Syed Gulam and Dharne, Mahesh S. and Umar, Md and Venugopal, Gopikrishnan and Alexander, Balamurugan} } @article {49181, title = {Integrating 3,4-Dihydro-2H-1,4-oxazine into peptides as a modification: silver triflate-catalyzed cyclization of N-Propargyl N-Sulfonyl amino alcohols for SPPS applications }, journal = {Organic Letters}, volume = {26}, year = {2024}, month = {SEP}, pages = {7584-7589}, type = {Article}, abstract = {

We present a methodology yielding 3,4-dihydro-2H-1,4-oxazine by cyclization of N-propargyl N-sulfonyl amino alcohols using silver triflate as a catalyst at ambient temperature. Additionally, we showcase the applicability of this methodology in solid phase peptide synthesis (SPPS) to introduce the oxazine heterocyclic ring into short peptides containing serine and threonine. Notably, Rink amide resin supported the on-resin formation of 3,4-dihydro-2H-1,4-oxazine, while 2-CTC resin facilitated the oxazine formation in a one-pot process involving peptide cleavage, deprotection, and subsequent C-O ring formation, thus offering a versatile method for the late-stage modification of peptides.

}, issn = {1523-7060}, doi = {10.1021/acs.orglett.4c02654}, author = {Patil, Abhijit Ramchandra and Marelli, Udaya Kiran} } @article {49221, title = {Interface-centric strategies in kesterite solar cells: addressing challenges, solutions, and future directions for efficient solar-harvesting technologies}, journal = {SMALL}, volume = {20}, year = {2024}, month = {DEC}, type = {Review}, keywords = {band engineering, Defects, interface loss mechanism, kesterites, recombination control, solar energy}, issn = {1613-6810}, doi = {10.1002/smll.202402048}, author = {Jagadish, Kusuma and Rahane, Ganesh K. and Kumar, Boddeda Sai and Borkar, Durgesh R. and Chordiya, Kalyani and Kavanagh, Sean R. and Roy, Anurag and Debnath, Tushar and Kolekar, Sadhu and Kahaly, Mousumi Upadhyay and Mali, Sawanta S. and Pal, Shovon and Gasparini, Nicola and Dubal, Deepak P. and Rondiya, Sachin R.} } @article {49273, title = {Interlayer space engineering-induced pseudocapacitive zinc-ion storage in holey graphene oxide-bearing vertically oriented MoS2 nano-wall array cathode for aqueous rechargeable Zn metal batteries}, journal = {Small}, volume = {20}, year = {2024}, month = {DEC}, type = {Article}, abstract = {

Transition metal dichalcogenides, particularly MoS2, are acknowledged as a promising cathode material for aqueous rechargeable zinc metal batteries (ARZMBs). Nevertheless, its lack of hydrophilicity, poor electrical conductivity, significant restacking, and restricted interlayer spacing translate into inadequate capacity and rate performance. Herein, the unique porous structure and additional functional groups present in holey graphene oxide (hGO) are taken advantage of to dictate the vertical growth pattern of oxygen-doped MoS2 nanowalls (O-MoS2/NW) over the hGO surface. Compared to conventional graphene oxide (GO), the presence of nano-pores in hGO facilitates the homogeneous dispersion of Mo precursors and provides stronger interaction sites, promoting the uniform vertical alignment of O-MoS2/NW. The synergistic interaction between O-MoS2-NW and hGO translates to enhanced electron conductivity, efficient electrolyte penetration, enhanced interlayer spacing, reduced restacking, and enhanced surface area. As a consequence of precise control of various factors that decide the overall battery performance, a high discharge capacity (227 mAh g(-1) at 100 mA g(-1)) cathode material with significantly lower charge transfer resistance (66 Omega) compared to pristine O-MoS2 (153 Omega) is developed. These findings underscore the potential of hGO as a multifunctional platform for nanoengineering high-performance cathode materials for the next generation of efficient and durable ARZMBs.

}, keywords = {aqueous rechargeable zinc metal battery, holey graphene oxide, hydrophilicity tuning, interlayer space engineering, oxygen-doped MoS2, transition metal dichalcogenide, vertical nanowall}, issn = {1613-6810}, doi = {10.1002/smll.202406926}, author = {Babu, Athira and Dilwale, Swati and Kurungot, Sreekumar} } @article {49098, title = {Intertwining of localized (d) and delocalized (π) spins in magnetically frustrated two-dimensional metal-organic frameworks}, journal = {Inorganic Chemistry}, volume = {63}, year = {2024}, month = {FEB}, pages = {3675-3681}, type = {Article}, abstract = {

Two-dimensional metal-organic frameworks (2D MOFs) are emerging as a new class of multifunctional materials for diversified applications, although magnetic properties have not been widely explored. The metal ions and organic ligands in some of the 2D MOFs are arranged in the well-known Kagome lattice, leading to geometric spin frustration. Hence, such systems could be the potential candidates to exhibit an exotic quantum spin liquid (QSL) state, as was observed in Cu-3(HHTP)(2) (HHTP = hexahydroxytriphenylene), with no magnetic transition down to 38 mK. Hereto, we have investigated the spin intertwining in a bimetallic 2D MOF system, M-3(HHTP)(2) (M = Cu/Zn)(,) arising from the localized (d-electron) and delocalized (pi-electron) S = 1/2 spins from the Cu(II) ions and the HHTP radicals, respectively. The origin of the spin frustration (down to 5K) was critically examined by varying the metal composition in bimetallic systems, CuxZn3-x(HHTP)(2) (x = 1, 1.5, 2), containing both S = 1/2 and S = 0 spins. Additionally, to gain a deeper understanding, we studied the spin interaction in the pristine Zn-3(HHTP)(2) system containing only S = 0 Zn(II) ions. In view of the quantitative estimate of the localized and delocalized spins, the d-pi spin correlation appears essential in understanding the unusual magnetic and/or other physical properties of such hybrid organic-inorganic 2D crystalline solids

}, issn = {0020-1669}, doi = {10.1021/acs.inorgchem.3c03247}, author = {Ugale, Ajay and Ninawe, Pranay and Jain, Anil and Sangole, Mayur and Mandal, Rimpa and Singh, Kirandeep and Ballav, Nirmalya} } @article {49065, title = {Intramolecular nitrone interrupted click reaction}, journal = {Organic Letters }, volume = {26}, year = {2024}, month = {MAR }, pages = {2233-2237}, type = {Article}, abstract = {

We document the intramolecular interception of a Cu-catalyzed azidoalkyne cycloaddition employing a suitably placed nitrone group, providing a simple route to the unprecedented spiro-polyheterocyclic scaffold. The reaction is comprised of a Cu-catalyzed [3 + 2]-cycloaddition of (2-azidoaryl)isatogen with a terminal alkyne and the intramolecular trapping of the transient Cu-triazolide intermediate with the isatogen, with a net formation of one C-C and two C-N bonds and the new heterocyclic ring being spiro-annulated.

}, issn = {1523-7060}, doi = {10.1021/acs.orglett.4c00397}, author = {Pothi, Tejas A. and Ramana, Chepuri V.} } @article {49450, title = {Investigation of cathinone analogs targeting human dopamine transporter using molecular modeling}, journal = {Journal of Biomolecular Structure \& Dynamics}, year = {2024}, month = {MAY}, type = {Article}, abstract = {

In a step towards understanding the structure{\textendash}property relationship among Synthetic Cathinones (SCs), a combined methodology based on Density Functional Theory (DFT), Administration, Distribution, Metabolism, Excretion, and Toxicity (ADMET) predictions, docking and molecular dynamics simulations have been applied to correlate physicochemical descriptors of various SCs to their biological activity. The results from DFT and molecular docking studies correlate well with each other explaining the biological activity trends of the studied SCs. Quantum mechanical descriptors viz. polarizability, electron affinity, ionization potential, chemical hardness, electronegativity, molecular electrostatic potential, and ion interaction studies unravel the distinguishingly reactive nature of Group D (pyrrolidine substituted) and Group E (methylenedioxy and pyrrolidine substituted) compounds. According to ADMET analysis, Group D and Group E molecules have a higher probability of permeating through the blood{\textendash}brain barrier. Molecular docking results indicate that Phe76, Ala77, Asp79, Val152, Tyr156, Phe320, and Phe326 constitute the binding pocket residues of hDAT in which the most active ligands MDPV, MDPBP, and MDPPP are bound. Finally, to validate the derived quantum chemical descriptors and docking results, Molecular Dynamics (MD) simulations are performed with homology-modelled hDAT (human dopamine transporter). The MD simulation results revealed that the majority of SCs remain stable within the hDAT protein{\textquoteright}s active sites via non-bonded interactions after 100 ns long simulations. The findings from DFT, ADMET analysis, molecular docking, and molecular dynamics simulation studies complement each other suggesting that pyrrolidine-substituted SCs (Group D and E), specifically, MPBP and PVN are proven potent SCs along with MDPV, validating various experimental observations.

}, doi = {https://doi.org/10.1080/07391102.2024.2335303}, author = {Shivankar, Bhavana R. and Bhandare, Vishwambhar Vishnu and Joshi, Krati and Patil. Vishal S. and Dhotare, Priyanka Shrikant and Sonawane, Kailas Dasharath and Krishnamurty, Sailaja} } @article {49073, title = {Investigation of structural and morphological insights of nanostructured layered double hydroxides: catalytic activity in aldol condensation}, journal = {Journal of Porous Materials }, volume = {31}, year = {2024}, month = {APR}, pages = {759-778}, type = {Article}, abstract = {

Layered double hydroxides (LDHs) materials finds extensive applications in numerous fields such as medical science, industrial sector, agriculture and food, catalysis, polymers, nanotechnology, etc. The LDHs properties (structural, textural, morphological, spectroscopic and theoretical insights) can be design for achieving required materials for particular application in scientific areas. In the current investigation, we have synthesized mesoporous nanostructured LDHs materials via microwave, sonication and stirring method. The nanostructured LDHs was scientifically characterized by various physico-chemical techniques like XRD, N2 sorption, TGA, solid state one-dimensional 27Al magic angle spinning NMR spectroscopy, XPS, Raman Spectroscopy, FT-IR, ICP-OES, Electron Microscopy (SEM, FE-SEM, TEM and HR-TEM), EDX, elemental analysis, etc. On the basis of experimental study, it can be evidently witnessed that nanostructured LDHs materials was formed with good crystalline mesoporous nature. Solid state 27Al NMR showed single and sharp 27Al NMR signal at chemical shift value of + 1.4 ppm, strongly suggesting the presence of octahedral (Oh) AlO6 coordination site in all as-synthesized LDHs. Microwave and sonication techniques furnishes regularly dispersed well-developed flower-shaped nanocrystals however, stirring method gives mostly agglomerated nano-sized platelets. The mechanistic insights for the fabrication of nanostructures LDHs via microwave, sonication and stirring process were also highlighted. The different LDHs materials were utilized in the aldol condensation reaction of furfural with acetone for understanding structure-activity correlation. Microwave and sonication methodologies can be further exploited for the synthesis of many other inorganic-organic nanocomposites materials with stable and good dispersion of nanocrystals in addition to desired morphology and catalytic activity.

}, keywords = {Aldol condensation, catalysis, Flower-shaped nanocrystals, layered double hydroxides, Microwave and sonication techniques, Nanostructured materials}, issn = {1380-2224}, doi = {10.1007/s10934-023-01545-w}, author = {Bhagat, Shailesh K. and Nagpure, Atul S. and Lanjewar, Mamata R. and Gode, Nilesh G. and Thakare, Sanjay R.} } @article {49368, title = {Ionic liquid assisted green synthesis of quinoxaline based bisspirooxindoles: anticancer evaluation and molecular dynamics}, journal = {CHEMISTRYSELECT}, volume = {9}, year = {2024}, month = {NOV}, pages = {e202403608}, type = {Journal Article}, keywords = {Cycloaddition, spirooxindoles}, issn = {2365-6549}, doi = {10.1002/slct.202403608}, author = {Kanchrana, Madhu and Krishna, Gamidi Rama and Dey, Biswajit and Pandey, Nandita and Guru, Santosh Kumar and Sangolkar, Akanksha Ashok and Pawar, Ravinder and Basavoju, Srinivas} } @article {49331, title = {Iron in organometallic transformations: a sustainable substitute for noble metals}, journal = {ChemCatChem}, volume = {16}, year = {2024}, month = {OCT }, type = {Review}, abstract = {

Transition metal catalysis plays a pivotal role in chemical synthesis. Noble metals often grab significant attention in organometallic catalysis due to their high reactivity. However, the serious issues associated with these metals such as low abundance, toxicity, geopolitical limitations, and volatile prices are driving the scientific community to discover sustainable alternatives. In this context, iron appears to be the first choice as an alternative metal due to its unique properties, including a range of stable oxidation states, Lewis acidity, high abundance in the earth{\textquoteright}s crust, and low toxicity. Over the past two decades, substantial progress has been made in iron catalysis. This overview examines the recent developments in iron-catalyzed industrially relevant transformations such as hydroformylation, olefin isomerization, hydrosilylation, hydrophosphination, carbonylation, Wacker-type oxidation, and plastic depolymerization. As witnessed throughout this review, the performance of iron can be significantly altered by suitable ligand selection and by tailoring the electronic and steric properties of the iron center. While noble metals remain the industry work-horse, iron is inching closer and with extensive scientific understanding, it may replace noble metals in the near future. Late transition metals catalyze several reactions and have been the industry work-horse for decades. While, earth abundant metals are rarely used in industrially relevant transformations. In this overview, we examine the recent development in iron-catalyzed industrially relevant reactions such as hydroformylation, olefin isomerization, hydrosilylation, hydrophosphination, carbonylation, Wacker-type oxidation, and plastic depolymerization. Iron is inching closer and may replace noble metals in near future. image

}, keywords = {Alkene Isomerization, alkyne, Carbonylation, depolymerization, Hydrophosphination, Hydrosilylation, iron catalysis}, issn = {1867-3880}, doi = {10.1002/cctc.202400756}, author = {Kumar, Rohit and Tewari, Tanuja and Chikkali, Samir H.} } @article {49251, title = {Iron salicylaldehydate conjugated metal-organic framework for quasi solid-state supercapacitor}, journal = {CHEMICAL ENGINEERING JOURNAL}, volume = {496}, year = {2024}, month = {SEP }, type = {Journal Article}, keywords = {Carbon, conductivity, ELECTROLYTE CONCENTRATION, performance, ROBUST}, issn = {1385-8947}, doi = {10.1016/j.cej.2024.153589}, author = {Mohammed, Abdul Khayum and Pandikassala, Ajmal and Sanchez, Pilar Pena and Gaber, Safa Abdullah and Canossa, Stefano and Kurian, Maria and Xavier, Gigi and He, Yao and Gandara, Felipe and Kurungot, Sreekumar and Shetty, Dinesh} } @article {49366, title = {Iron-catalyzed C-C and C-N bond-forming tandem amidation offering access to 3-amino-3-aminomethyl-2-oxindole frameworks}, journal = {Advanced Synthesis \& Catalysis}, volume = {366}, year = {2024}, month = {JUN }, pages = {2801-2810}, type = {Article}, abstract = {

An iron-catalyzed protocol for the synthesis of 3-amino-3-aminomethyl-2-oxindole heterocyclic structures is disclosed employing isatins and non-nucleophilic N-methoxybenzamides. This reaction class is associated with broad scope and tolerates numerous functionalities, such as fluoro, chloro, bromo, iodo, trifluoromethyl, nitrile, ester, ether, and alkenyl, including heteroaryl - thiophene, benzothiophene, carbazolyl, indolyl, eugenol, and polycyclic cholesterol moieties. Detailed mechanistic investigations reveal that the reaction proceeds via iron-catalyzed N-O bond cleavage in N-methoxybenzamides, generating formaldehyde and benzamide, and through the intermediacy of isatin-ketimines and N-(hydroxymethyl)benzamides. Overall, this amidation reaction involves one C-C and two C-N bond-forming tandem processes, providing a range of beta-amino-aminomethyl-oxindoles (45 examples) in up to 88\% yields. image

}, keywords = {benzamide, iron, Isatin, tandem amidation, tetrasubstituted carbon stereocenter}, issn = {1615-4150}, doi = {10.1002/adsc.202400216}, author = {Ankade, Shidheshwar B. and Pradhan, Chandini and Samal, Pragnya Paramita and Gonnade, Rajesh G. and Krishnamurty, Sailaja and Punji, Benudhar} } @article {49017, title = {Iron-catalyzed (E)-selective hydrosilylation of alkynes: scope and mechanistic insights}, journal = {Catalysis Science and Technology}, volume = {14}, year = {2024}, month = {MAY}, type = {Article}, abstract = {

Iron-catalyzed hydrosilylation of internal alkynes has been rarely reported. Even in these rare cases, additives have been used for the success of the reaction, which often creates a problem for the functional group tolerance of the reaction. Herein, we report an additive-free iron-catalyzed (E)-selective hydrosilylation of internal alkynes in the presence of a phosphine ligand. A low-valent Fe(0) complex [Fe(CO)(3)(BDA)] {[Fe-1]} catalyzed the hydrosilylation of alkynes at 60 to 120 degrees C, exhibited a broad substrate (24 substrates) scope and tolerated different functional groups. The synthetic utility of the reaction was demonstrated by a gram scale experiment, preparing alkenes, and by chemo-selective hydrosilylation. The modus operandi of the reaction has been investigated by i) homogeneity test, ii) radical trapping experiments, iii) X-ray photoelectron spectroscopy, and iv) by preparing a Fe(II) complex as catalyst control. These mechanistic investigations revealed a two-electron pathway for the hydrosilylation of alkynes. In addition, kinetic investigations were undertaken to shed light on the rates of the reaction. Kinetic studies suggest the absence of an induction period, and the reaction is first order with respect to the concentration of iron catalyst [Fe-1] and zeroth order with respect to the substrate (alkyne). The Hammett plot suggests that strongly electron-withdrawing groups on the alkyne favour the hydrosilylation reaction. Meanwhile Eyring analysis suggests that the rate-determining step likely involves an associative pathway. Based on the findings of the mechanistic and kinetic investigation, a plausible Chalk-Harrod-type mechanism is likely to be operative. The proposed mechanism is substantiated by computational investigations, which suggested that the Chalk-Harrod mechanism is kinetically more favored by 15.8 kcal mol(-1) over the modified Chalk-Harrod mechanism.

}, issn = {2044-4753}, doi = {10.1039/d3cy01775c}, author = {Sen, Anirban and Tewari, Tanuja and Kumar, Rohit and Vinod, C. P. and Sharma, Himanshu and Vanka, Kumar and Chikkali, Samir H.} } @article {49940, title = {Identification of genetic variations linked to buparvaquone resistance in Theileria annulata infecting dairy cattle in India}, journal = {Plos One}, volume = {20}, year = {2025}, month = {JUL}, pages = {e0326243}, type = {Article}, abstract = {

Buparvaquone (BPQ) is used for the treatment of bovine theileriosis, a tickborne disease caused by parasites of the Theileria genus. Studies on T. annulata have linked the mechanism of BPQ resistance predominantly to genetic variations in the parasite cytochrome b (cytb) gene. In addition, cryptic mechanisms of resistance involving the parasite peptidyl-prolyl isomerase (pin1) and dihydroorotate dehydrogenase (dhodh) genes require assessment. In India, where bovine theileriosis is endemic, and BPQ is widely used for treatment, it is necessary to establish the prevalence of genetic variations linked to BPQ resistance. In this study, multiplexed PCR amplification and nanopore sequencing method was used for genotyping the complete gene loci of the three target genes. Analysis of 454 T. annulata field samples collected from seven different states of India revealed the presence of previously reported BPQ resistance associated variations S129G, A146T and P253S in cytb gene and A53P in pin1 gene. The A146T and I203V variations in cytb were found to be prevalent and mostly co-occurring, and their role in BPQ resistance needs further evaluation. This study has revealed the presence of previously reported BPQ resistance-linked mutations in cytb and pin1 genes in T. annulata infecting dairy cattle in India and establishes an Oxford nanopore sequencing method suitable for large-scale surveillance of genetic variation in Theileria parasites from field samples.

}, doi = {10.1371/journal.pone.0326243}, author = {Musale, Pankaj and Khilari, Ajinkya and Gade, Rohini and Dhanikachalam, Velu and Jadhav, Santoshkumar and Bajpai, Manali and Turakani, Bhagya and Joshi, Akshay and Prajapati, Amar and Srivastava, Anand and Swaminathan, Marimuthu and Joshi, Sachin and Shanmugam, Dhanasekaran} } @article {50003, title = {Immobilization of aldehyde reductase for the production of bioplastic precursors from agricultural fatty acids}, journal = {RSC Sustainability}, volume = {3}, year = {2025}, month = {JUL}, pages = {3910-3914}, type = {Article}, abstract = {
Herein, we report the biosynthesis of bioplastic precursors thourgh the immobilization of aldehyde reductase (AHR) onto a metal organic framework (UIO-66-NH2). Kinetic analysis demonstrated that the immobilized AHR maintained significant catalytic activity and exhibited improved operational stability, as well as higher reusability, compared with the free AHR. Furthermore, the synthetic applicability of the immobilized AHR was evaluated in tandem with that of transaminase derived from\ S. pomeroyi\ (spTA), where 8, 10, and 12 carbon chain ω-amino fatty acids (ω-AFAs) were biosynthesized from the corresponding hydroxy fatty acids (ω-HFAs) with \~{}90\% conversions.
Herein, we report the biosynthesis of bioplastic precursors\ via\ the immobilization of aldehyde reductase (AHR) onto a metal organic framework (UIO-66-NH2).

}, doi = {https://doi.org/10.1039/d5su00311c}, author = {Mohne, Devesh and Reddy, Yeddula Nikhileshwar and Rawat, Kshitij and Patil, Mahesh D. and Bhaumik, Jayeeta} } @article {49781, title = {Impact of gravitational forces on Red Blood Cell dynamics in biofluid suspension}, journal = {Life Sciences in Space Research}, volume = {47}, year = {2025}, month = {NOV}, pages = {197-210}, type = {Article}, abstract = {

The growing interest in space exploration and human spaceflight has highlighted the critical challenges posed by microgravity on human physiology. Among these, a significant issue is space anemia, which adversely affects Red Blood Cells (RBC) and alters its behavior. RBC depends on biofluids, for their systemic transport, a process that experiences disruption in the microgravity environment. This study aims to quantitatively address the puzzle of how red blood cells are influenced by gravity when they are suspended in bio-fluid. Dissipative Particle Dynamics (DPD) approach was used to model blood and the cell by applying gravity as an external force along the vertical axis and varied from 0g to 2g during parameter sweeps. Key metrics, including Elongation and Deformation indices, pitch angle, and normalized center of mass, were utilized to assess cellular behavior. Results revealed that gravity induces shape changes and spatial alignment in red blood cells. The Elongation Index and the normalized center of mass declined linearly with the applied gravity. Correlation analysis showed a strong correlation between applied gravity and the aforementioned variables. Additionally, forces acting on the cell, such as drag, shear stress, and solid forces, diminished as gravitational force increased. Further analysis indicates that increasing gravity affected the cell{\textquoteright}s velocity, resulting in prolonged proximity to vessel walls and intensified viscous interactions with surrounding fluid particles, thereby triggering morphological changes. This study provides crucial insights into the biophysical effects of gravity on the red blood cell and presents a significant step toward understanding cellular dynamics under altered gravitational conditions.

}, keywords = {Altered gravity, Computational modeling, Dissipative Particle dynamics, Fluid flow, Red Blood Cell}, issn = {2214-5524}, doi = {10.1016/j.lssr.2025.06.012}, author = {Murali, Anirudh and Sarkar, Ram Rup} } @article {49896, title = {An improved one-pot synthesis of polydichlorophosphazene from ammonium sulfate and phosphorus pentachloride and assessment of its stability in solution}, journal = {Journal of Macromolecular Science Part A-Pure and Applied Chemistry}, volume = {62}, year = {2025}, month = {NOV }, pages = {1016-1026}, type = {Article}, abstract = {

Polyphosphazenes, with their synthetic flexibilities, can be tailored to achieve various desirable properties. The synthesis of basic linear polymer polydichlorophosphazene (PDCP) free of branching and crosslinking is the most challenging step, and its extreme sensitivity to moisture makes storage and handling difficult. In the reaction of (NH4)2SO4and PCl5 (1:4.5 mole ratio) via one-pot two-step method, the monomer [Cl3PNP(O)Cl2] synthesized from the 1st step directly undergoes bulk polycondensation (2nd step) to produce PDCP. Due to impurities, the produced PDCP is afflicted by frequent branching, cyclic oligomers, and crosslinking. We are reporting an improved one-pot synthesis coupled with an in-situ purification step of the monomer (as confirmed by 31P NMR) with little excess PCl5 in mole ratio (1:4.6-1:4.8). Further, the stability of PDCP and its solutions in toluene and THF have been examined under an inert atmosphere at three different temperatures: room temperature, 0 degrees C-4 degrees C, and -25 degrees C. These stored samples were monitored for cross-linking, gelling, or any other degradation by characterizing through 31P NMR for the appearance of additional peaks. The PDCP can be stored at -25 degrees C for 2 months (pure) and 4 months (toluene) without any deterioration in its structure.

}, keywords = {P-trichloro-N-(dichloromonophosphoryl)monophosphazene, Polycondensation, Polydichlorophosphazene, stability in solution, storage life}, issn = {1060-1325}, doi = {10.1080/10601325.2025.2573069}, author = {Yadav, Abhay and Yadav, Prashant and Newale, S. P. and Srivastav, V. and Singh, A. P. and Shanmuganathan, Kadhiravan and Sikder, Nirmala} } @article {49678, title = {In silico designing of electrocatalysts for hydrogen evolution reaction: a focus on titanium metal-based diboride monolayers}, journal = {International Journal of Hydrogen Energy}, volume = {133}, year = {2025}, month = {JUN }, pages = {91-100}, type = {Article}, abstract = {

Enhancing the efficiency of Hydrogen Evolution Reaction (HER) using chemically modified electrocatalytic titanium diboride surfaces with transition metal-based Single Atom Catalysts (SACs) is illustrated using Density Functional Theory (DFT) based methods employing solvent effects. With higher surface concentrations of nonmetal boron rather than titanium metal, these highly conductive, extremely hard, chemically, and thermally stable electrocatalysts are more cost-effective and superior to their MBene analogs. A systematic analysis of these transition metal-based SACs from the 3d, 4d, and 5d groups embedded in TiB2 monolayer for its HER activity reveals the reduction in limiting potential. As the most effective SAC for improved HER, Zn@TiB2 SAC has a limiting potential of 0.08 eV in acidic and 0.21 eV in alkaline media. The higher exchange current density of Zn@TiB2 (5.74 x 10-5 A cm-2), which exceeds most previously reported electrocatalysts, indicates exceptional HER performance. This work shows that transition metal boride electrocatalysts are economically viable for HER and pave a path for experimentalists.

}, keywords = {AIMD, D -band center, DFT, HER, SAC}, issn = {0360-3199}, doi = {10.1016/j.ijhydene.2025.04.482}, author = {Shivankar, Bhavana R. and Verma, Tushar Singh and Krishnamurty, Sailaja} } @article {49694, title = {In situ engineered triple phase boundary enhancement in 3D structured carbon supported catalyst for high-temperature PEMFC}, journal = {Journal of Materials Chemistry A}, volume = {13}, year = {2025}, month = {JUL}, pages = {21847-21863}, type = {Article}, abstract = {

Enhancing platinum (Pt) utilization in polymer electrolyte membrane fuel cells (PEMFCs) requires optimizing the catalyst support microstructures to expand the triple-phase boundary (TPB). A promising method has been reported here which employs a three-dimensional (3D) catalyst support with an in situ-generated ionomer interface from preadmitted monomer molecules, potentially replacing the traditional Nafion ionomers. The small-sized monomers infiltrate the catalyst{\textquoteright}s pores, and UV curing polymerizes them into an extended interfacial network within the 3D carbon support. The single-cell analysis of the membrane electrode assemblies (MEAs) in high-temperature PEMFCs (HT-PEMFCs) using phosphoric acid-doped polybenzimidazole (PBI) membranes highlights the effectiveness of this approach. The strategy helps to achieve a current density of 1.06 A cm-2 and 0.49 A cm-2 at 0.60 V in H2-O2 and H2-air feed conditions, respectively. These values represent a significant improvement over the conventional Nafion ionomer-based MEAs, which exhibit current densities of 0.87 A cm-2 and 0.40 A cm-2 under H2-O2 and H2-air feeds, respectively, when utilizing a platinum-supported carbon (Pt/C) catalyst. When Pt nanoparticles are decorated on a high-surface-area, porous 3D interconnected carbon support synthesized via the carbonization of the polydopamine-coated melamine foam (Pt/3DPDC), the conventional Nafion ionomers tend to block the nanopores in the 3D carbon supports, leading to the underutilization of the Pt active sites. In contrast, the in situ ionomer approach enabled the system to deliver 0.93 A cm-2 at 0.60 V H2-O2 feed conditions, which is significantly higher than 0.38 A cm-2 obtained with the Nafion-based ionomers under similar conditions. This approach successfully makes use of the Pt active sites present in the nanopores and tackles the issues of mass transfer and reactant distribution, both of which are essential for expanding fuel cells from single cells to stacks. The exhibited method emphasizes how crucial it is to develop process-friendly electrocatalysts and complementary electrode manufacturing techniques in order to advance the PEMFC performance through a novel scientific path.

}, issn = {2050-7488}, doi = {10.1039/d5ta02793d}, author = {Pandikassala, Ajmal and Jadhav, Swapnil D. and Kurian, Maria and Kurungot, Sreekumar} } @article {49703, title = {In situ solid-state synthesis of nitrogen-enriched porous carbon nanosheets from petroleum coke for lithium-ion hybrid capacitors}, journal = {Energy \& Fuels}, volume = {39}, year = {2025}, month = {MAY}, pages = {10053-10069}, type = {Article}, abstract = {

Lithium-ion capacitors (LICs) have emerged as a next-generation energy storage technology, offering a unique balance between the high energy density of lithium-ion batteries and the fast charge-discharge capability of supercapacitors. However, the development of high-performance anode materials remains a major challenge due to the trade-off between capacity, rate capability, and long-term cycling stability. Herein, we report a novel in situ solid-state synthesis approach for the scalable production of nitrogen-enriched porous carbon nanosheets (mBG1) from petroleum coke, an abundant industrial byproduct. The hierarchical porosity and optimized nitrogen functionalities of mBG1 facilitate rapid lithium-ion diffusion, enhanced electronic conductivity, and robust structural stability. Electrochemical characterization in lithium-ion half-cells demonstrates an exceptional specific capacity of 388 mAh g-1 at 0.1 A g-1, with an outstanding capacity retention of 92.7\% over 1000 cycles (261.2 mAh g-1) at 1 A g-1. To validate its practical applicability, a full LIC coin cell was fabricated using mBG1 as the anode and commercial super activated carbon (super AC) as the cathode, achieving a specific capacitance of 44 F g-1 at 1 A g-1, a high energy density of 93.29 Wh kg-1 at 0.5 A g-1, and an impressive power density of 20.34 kW kg-1 at 10 A g-1, with 74\% capacitance retention after 5000 cycles. The integration of ultrahigh nitrogen doping, hierarchical porosity, and scalable synthesis techniques offers a new pathway for designing next-generation lithium-ion capacitors with enhanced efficiency, stability, and economic viability. These findings establish mBG1 as a high-performance, scalable, and sustainable anode material for next-generation LICs, offering a transformative pathway for the valorization of petroleum coke in advanced energy storage applications.

}, issn = {0887-0624}, doi = {10.1021/acs.energyfuels.5c00716}, author = {Benoy, Santhi Maria and Das, Anoushka K. and Sarmah, Debashis and Pawar, Meenakshi and Shelke, Manjusha V. and Saikia, Binoy K.} } @article {49513, title = {An in-depth study of the Fe-Se system at the nanoscale reveals remarkable results on the electrocatalytic oxygen evolution reaction}, journal = {European Journal of Inorganic Chemistry}, volume = {28}, year = {2025}, month = {MAR}, type = {Article}, abstract = {

A catalyst for an electrocatalytic oxygen evolution reaction (OER) is a key component of the large-scale storage of renewable energy through the conversion of water into oxygen and hydrogen. Iron-based selenide materials are currently being considered as potential options for electrocatalytic oxygen evolution reaction (OER) because of their, widespread availability, low cost, and outstanding performance. In this study, we employed a thermal decomposition method to synthesize all stable phases of the Fe-Se system, including Fe7Se8, Fe3Se4, FeSe2, and FeSe. Additionally, we slurry-coated these phases onto a three-dimensional (3D) nickel foam substrate. The prepared 3D electrodes of Fe7Se8, Fe3Se4, FeSe2, and FeSe exhibit remarkably low overpotentials of 270, 276, 299, and 289 mV at a current density of 50 mA/cm2 for OER. In addition, the catalytic activity for OER is also tested on glassy carbon electrodes to compare its performance with the Ni-foam 3D substrate. The Fe7Se8 phase in the Fe-Se system exhibits the highest catalytic activity towards OER on both substrates due to variations in the Fe2+/Fe3+ ratio and the presence of Fe vacancies (cation vacancies) within the crystal lattice. Moreover, a faradaic efficiency of 98 \% was exhibited by Fe7Se8 for the oxygen evolution reaction (OER).

}, keywords = {Iron selenide system, OER electrocatalyst, Thermal decomposition method}, issn = {1434-1948}, doi = {10.1002/ejic.202400743}, author = {Singh, Dinesh and Ghalawat, Monika and Poddar, Pankaj} } @article {49839, title = {Influence of hydrophilic/hydrophobic diols on the properties of polyurethane hydrogels: solvent-free one-pot synthesis}, journal = {Journal of Materials Chemistry B}, volume = {13}, year = {2025}, month = {SEP}, pages = {11010-11019}, type = {Article}, abstract = {

Herein, we report the design and synthesis of bio-degradable porous polyurethane hydrogels by a green, solvent-free, one-pot technique that can withstand physiological mechanical loads and aid in tissue regeneration. The hydrophilic/hydrophobic nature of the hydrogel was tuned using diols such as polycaprolactone diol (PCL) and polycarbonate diol (PCD), in combination with polyethylene glycol (PEG, MW approximate to 4000 g mol-1), 4,4 {\textquoteleft}-methylene bis(cyclohexyl isocyanate) (H12MDI) and hexanetriol (HT), which served as crosslinking agents. The structural characterizations of the hydrogels were performed using FT-IR as well as 1H and 13C high resolution magic angle spinning nuclear magnetic resonance (HR-MAS) spectroscopy. The utilization of various diols in the synthesis of the hydrogels enabled precise control over crystallinity, pore sizes, and customization of mechanical and degradation properties. These hydrogels exhibited tensile strength in the range of 0.22-1.48 MPa, while their compressive strength varied from 0.92 to 29.3 MPa. In vitro degradation profiles in the presence and absence of the enzyme Amano lipase PS revealed that the degradation process is contingent upon the specific diol present in the hydrogel. Furthermore, preliminary in vitro biological experiments confirmed the biocompatibility of the gels, indicating their potential as suitable substrates for drug delivery applications. This diverse library of gels can be shaped into specific forms, highlighting their promising applications as scaffolds and implants in drug delivery systems and tissue engineering.

}, issn = {2050-750X}, doi = {10.1039/d5tb00928f}, author = {Divakaran, Anumon V. and Nair, Sanoop B. and Karambe, Shivani S. and Wadgaonkar, Prakash P. and Nair, Kiran Sukumaran and Badiger, Manohar V.} } @article {49915, title = {Influence of ionic radius on structural, optical and multiferroic properties of RMnO3 [R= Y, Er, Yb] hexamanganites}, journal = {Physica B-Condensed Matter}, volume = {714}, year = {2025}, month = {OCT}, pages = {417496}, type = {Article}, abstract = {

The crystalline samples of YMnO3, ErMnO3, and YbMnO3 were synthesized by a conventional solid-state reaction technique. The single-phase hexagonal structure with the P63cm space group was verified by X-ray diffraction (XRD) study. Morphological studies show that the grains are uniform and closely packed, and that the grain size increases as the ionic radii of the rare-earth ions decrease of rare earth ions and the samples are in the stoichiometry. From the Diffused Reflectance Spectroscopy study, narrow optical band gap is observed for all the samples. Magnetic phase transitions, corresponding to the antiferromagnetic ordering, were detected for all samples. The Neel temperature was found to increase with the decrease of the ionic radii of A site element in RMnO3 (Y, Er, and Yb) samples. Ferroelectric hysteresis loops at room temperature as a function of applied electric fields reveal the leaky behaviour. The dielectric constant and dielectric loss tangent variation across different frequencies are also explored for these samples. A summary and discussion of the structural, optical, magnetic and ferroelectric properties, underlying physical mechanisms, the role of the rare earth ions, and the complex interactions in hexagonal manganites, are presented in this paper. This work emphasizes how systematic variation of A-site ionic radii influences the multiferroic properties of RMnO3, gaining thorough insights into structure-property relationships that are essential to design multifunctional materials.

}, keywords = {Antiferromagnetic, ferroelectric, Multiferroics, Perovskites, Photovoltaic, Recombination centers}, issn = {0921-4526}, doi = {10.1016/j.physb.2025.417496}, author = {Inchara, D. R. and Singh, Kirandeep and Sangole, Mayur and Murari, M. S. and Daivajna, Mamatha D.} } @article {49812, title = {Influence of physicochemical properties of seed on template-free ferrierite synthesis and its application in oleic acid isomerization}, journal = {Journal of Chemical Sciences}, volume = {137}, year = {2025}, month = {JUL}, pages = {62}, type = {Article}, abstract = {

We have reported an effective, seed-assisted organic structure directing agent (OSDA) free synthesis of ferrierite (FER) zeolites. In the current study, we have observed effects of physicochemical properties of two different seeds over synthesis of FER zeolites. The physicochemical properties of seeds, such as particle size and phase purity impart significantly over crystallization time and overall synthesis duration, costs of process and crystalline nature of FER zeolites. It is noteworthy that particle size of seed mainly affects the kinetics of crystallization for concerned FER zeolites. The synthesized zeolites were well characterized by XRD, FESEM, TEM, Raman spectroscopy, 27Al and 29Si MAS NMR, EDAX and BET surface area analyser to get more insights. We also evaluated, the catalytic activity of synthesized FER zeolites in oleic acid isomerization study to derive branched-chain fatty acids formation and attempted their structure and catalytic activity relationship with respect to purity of phases in seed.

}, keywords = {crystallization kinetics, Ferrierite seed, oleic acid isomerization, OSDA-free synthesis}, issn = {0974-3626}, doi = {10.1007/s12039-025-02387-6}, author = {Patil, Shrinidhi D. and Mohanty, Ananya and Kudalkar, Mahadev and Niphadkar, Prashant S. and Bhatte, Kushal D. and Bokade, Vijay V.} } @article {49952, title = {Insights into electrolyte-solvent interactions and SEI formation for sustainable sodium-ion battery operation at low temperatures}, journal = {Small Methods}, volume = {9}, year = {2025}, month = {SEP}, type = {Article}, abstract = {

Sodium-ion batteries (SIBs) show promise as an alternative to lithium-ion batteries. However, they face performance challenges at ultra-low temperatures (\<-40 degrees C) due to slow Na+ transfer kinetics with conventional electrolytes. This limitation restricts their use in extreme environments such as polar regions and outer space. The presented systematic study addresses this challenge by modulating and tailoring the electrolyte composition for SIBs, enabling ultra-low temperature operation down to -110 degrees C for the first time. The comprehensive molecular dynamic and density functional theory calculations combined with experimental Raman spectroscopy and nuclear magnetic resonance studies of advanced electrolytes provided a deeper mechanistic understanding of the solvation structures and their impact on electrochemical performance. By varying the solvent composition with a combination of tetrahydrofuran and 2-Methyltetrahydrofuran solvents and sodium hexafluorophosphate (NaPF6) salt, the freezing point, solubility, and Na+ solvation structure of the electrolyte is modulated and studied in detail. The extensive anion engagement in the optimized mix solvent electrolyte facilitated the formation of a stable and inorganic-rich solid electrolyte interphase layer, ensuring low overpotentials and uniform Na+ deposition, yielding superior cycling stability. As a result, the developed electrolyte enables SIBs to achieve reversible capacities of 88 mAh g(-1) at -60 degrees C and 50 mAh g(-1) at -100 degrees C. These insights may contribute to developing improved energy storage devices suitable for challenging environmental conditions.

}, keywords = {contact-ion pair, solid electrolyte interphase (SEI), solvation, ultra-low temperature, XPS-depth Profiling}, issn = {2366-9608}, doi = {10.1002/smtd.202402142}, author = {Kim, Soohwan and Mirzapure, Vinay and Atwi, Rasha and Koppisetti, Heramba V. S. R. M. and Wasnik, Kundan and Rajput, Nav Nidhi and Shelke, Manjusha and Pol, Vilas G.} } @article {49874, title = {Insights into the Chemical Durability and Structure of ZnO-Incorporated Sodium Borosilicate Glasses from Solid-State NMR}, journal = {Journal of Physical Chemistry B}, volume = {129}, year = {2025}, month = {JUL}, pages = {7349-7360}, type = {Article}, abstract = {

ZnO-incorporated NBS glasses have been studied for their application as a matrix for nuclear waste immobilization. However, structural factors affecting chemical durability have not been established. In this study, the structural changes in NBSZn glasses across various Na2O/(B2O3 + ZnO) ratios are explored using multinuclear MAS, MQMAS NMR, and EXAFS techniques. The Na MAS and MQMAS studies reveal remarkable changes in the Na environment after ZnO incorporation, which leads to an increase in chemical durability. Based on the results from NMR and EXAFS, we rationalized the structure of this glass in terms of the modified random network (MRN) model. The glass network comprises a highly polymerized region and alkali percolation channels bordered by nonbridging oxygens from the depolymerized regions. The constriction of these percolation channels increases the chemical durability of the glass. Our findings will help in the advancement of Zn-containing NBS glasses as a promising matrix for nuclear waste immobilization.

}, issn = {1520-6106}, doi = {10.1021/acs.jpcb.4c07210}, author = {Illath, Kavya and Ananthanarayanan, Arvind and Banerjee, D. and Mishra, R. K. and Kumar, Ravi and Bhattacharya, D. and Kumar, Sanjay and Manohar, S. and Ajithkumar, T. G.} } @article {49845, title = {Integrated analysis of mitochondrial ETC inhibition reveals genotype-specific heterogeneity of drug response in glioblastoma}, journal = {Biochemical and Biophysical Research Communications}, volume = {787}, year = {2025}, month = {NOV }, pages = {152798}, type = {Article}, abstract = {

Glioblastoma (GBM) is among the most aggressive brain cancers, driven by genetic diversity and resistance to therapy. Mitochondrial metabolism-and in particular the electron transport chain (ETC)-has emerged as both a key weakness and a source of variable drug response. To investigate this, we integrated constraint-based metabolic modeling (CBM), high-resolution drug profiling, and genomic sequencing across three GBM cell models: LN229, U87MG, and neurospheres (NSP). Modeling predicted distinct ETC vulnerabilities, which were confirmed experimentally using inhibitors against Complexes I-V. Sensitivity to rotenone varied sharply: NSP cells were most vulnerable (IC50 = 0.007 mu M), LN229 showed intermediate sensitivity (0.021 mu M), and U87MG remained highly resistant (1.816 mu M). Across inhibitors, LN229 consistently showed steep dose-response slopes, U87MG maintained flat curves, and NSP displayed selective weaknesses. By incorporating slope (m) and Instantaneous Inhibitory Potential (IIP), median-effect analysis captured dynamic drug-response behaviour{\textquoteright}s that IC50 values alone overlooked. Genomic sequencing revealed striking differences in mutational burden: U87MG and NSP carried 354 and 307 single nucleotide polymorphisms (SNPs), respectively, compared with 141 in LN229. Several non-synonymous mutations were directly linked to altered drug sensitivity, including L194S, Y50 N, and L46V in LN229; S456L, A466T, and Y629F in U87MG; and the NSP-specific R159Q. Notably, mutations near catalytic sites correlated with changes in slope and IIP, providing mechanistic insight into therapeutic response. Together, these results show how genetic variation reshapes ETC function and drug sensitivity in GBM, offering a predictive framework for mutation-informed, personalized therapy.

}, keywords = {Drug dose response, Electron transport chain, Glioblastoma, IC50 value, Instantaneous inhibitory potential, Mitochondrial genome}, issn = {0006-291X}, doi = {10.1016/j.bbrc.2025.152798}, author = {Belekar, Madhuri and Kavatalkar, Vijendra and Yadav, Ritu and Raghunathan, Anu} } @article {49876, title = {Integrated flue gas CO2 capture and conversion to formate: a sustainable approach}, journal = {ChemSusChem}, volume = {18}, year = {2025}, month = {DEC }, type = {Article}, abstract = {

Industrial CO2 emissions, characterized by dilute streams and impurity complexity, demand energy-efficient mitigation strategies beyond conventional capture technologies. Here, an integrated CO2 capture and conversion (ICCC) system is reported employing a heterogenized iridium catalyst-hydroxyquinoline-ligated Cp*Ir-Cl immobilized on amine-functionalized silica-that directly converts CO2 from synthetic flue gas containing SOx, NOx, and O2 to formate with 100\% selectivity. The catalyst delivers remarkable activity, achieving turnover numbers up to 10,286 within 16 h. Density functional theory reveals that its square pyramidal geometry, induced by the hydroxyquinoline ligand, enhances Ir-N(ring) bond strength and electronic delocalization, thereby improving hydration energy, structural robustness, and catalytic efficiency. Importantly, the catalyst system demonstrates excellent durability, maintaining full activity over five regeneration cycles. Hydrogenation in a 1 M DABCO medium, followed by thermal decomposition of the amine-formate adduct at 150 degrees C, enables efficient lean amine regeneration, allowing subsequent flue gas capture and formate production without performance loss. This closed-loop strategy delivers a sustainable, contaminant-tolerant, and recyclable CO2-to-formate platform with strong promise for scalable industrial deployment.

}, keywords = {CO2 capture, flue gases, integrated capture and conversions, net zero future, Recycle}, issn = {1864-5631}, doi = {10.1002/cssc.202502039}, author = {Kumar, Rohit and Majumder, Supriyo and Singh, Chadrodai Pratap and Samanta, Chanchal and Newalkar, Bharat L. and Krishnamurty, Sailaja and Das, Raj Kumar} } @article {49863, title = {An integrated paradigm to understand the antibacterial and antifungal potential of bimetallic core-shell platinum silver (Pt@Ag) nanoparticles: A one health approach}, journal = {Microbial Pathogenesis}, volume = {209}, year = {2025}, month = {DEC}, pages = {108120}, type = {Article}, abstract = {

The concurrent occurrence of various microbial infections escalates the need to develop new treatments that can tackle multiple microbes and improve clinical outcomes. This study reports the synthesis and comprehensive evaluation of core-shell platinum-silver nanoparticles (Pt@AgNPs) designed to elucidate the antimicrobial effects while ensuring biocompatibility. The synthesis protocol was meticulously optimized to investigate the impact of precursor concentrations and reagent conditions. High-end characterization confirmed the formation of a welldefined core-shell structure with spherical morphology, crystalline nature, a face-centred cubic (FCC) lattice, high monodispersity, and stability, with a mean size of 20.344 +/- 4.492 nm. The antimicrobial potential of Pt@AgNPs was validated through a minimum inhibitory concentration (MIC) assay, revealing potent activity with MIC values of 15.6 mu g/mL for Pseudomonas aeruginosa and Staphylococcus aureus and 3.9 mu g/mL for Escherichia coli. Antibiofilm assay demonstrated significant inhibition of biofilm formation by P. aeruginosa at concentrations as low as 3.9 mu g/ml. The nanoparticles also exhibited notable antifungal activity, as indicated by an inhibition of 65.19 \% for Aspergillus niger and 61.82 \% for Fusarium verticillioides. Furthermore, hemocompatibility was noticed with the hemolysis assay, and the antioxidant properties of nanoparticles, assessed through the 2,2-diphenyl-1-picrylhydrazyl (DPPH) assay, underscored their potential to mitigate oxidative stress. This integrative study positions Pt@AgNPs as a promising platform for combating the occurrence of co-infections. The core-shell nanoparticle serves as a versatile tool in antimicrobial defence, exhibiting antibacterial, antifungal, antibiofilm, and antioxidant activity. Thus, it highlights their commercial translational potential as a next-generation antimicrobial intervention.

}, keywords = {Antibacterial, antibiofilm, antifungal, Antioxidant, Co-infections, Pt@Ag nanoparticles}, issn = {0882-4010}, doi = {10.1016/j.micpath.2025.108120}, author = {Bamb, Aagam Lalit and Varma, Sanjana and Gade, Tejas Subhash and Palaskar, Shahaji and Vamkudoth, Koteswara Rao and Vyawahare, Niraj and Chaudhari, Pallavi M. and Chaudhari, Bhushan P.} } @article {49922, title = {Integrating thermal actuation and acidochromism in schiff base molecular crystals}, journal = {Crystal Growth \& Design}, volume = {25}, year = {2025}, month = {DEC}, pages = {10527-10540}, type = {Article}, abstract = {

Crystalline materials capable of responding to multiple external stimuli have garnered considerable attention in recent years due to their promising potential for various applications in smart materials, sensing, and actuation. In this paper, we report the synthesis and characterization of two developed linker-based Schiff base molecular crystals, designated as 1 and 2, both of which exhibit two distinct reversible stimuli-responsive behaviors: (i) a thermal expansion-contraction response during repeated heating and cooling cycles and (ii) a reversible acidochromic color change upon sequential exposure to acidic and basic vapors. Importantly, these two reversible responses are governed by entirely distinct underlying processes. The thermal expansion-contraction behavior is driven by a martensitic phase transition, from a low-temperature phase to a high-temperature phase, which involves rapid and reversible lattice displacive rearrangements. In contrast, the acidochromic color change arises from a disruption in the electronic conjugation within the molecular framework, where the system undergoes a transformation from an A-pi-D-pi-A (acceptor-pi-donor-pi-acceptor) configuration to an A-pi-A-pi-A (acceptor-pi-acceptor-pi-acceptor) configuration upon protonation, manifested by a distinct shift in optical absorption properties. The unique combination of these two reversible phenomena-thermal expansion-contraction and acidochromic responses-within a single material system offers significant potential for advanced applications, particularly in the development of acid-sensitive sensors and thermally responsive microactuators.

}, issn = {1528-7483}, doi = {10.1021/acs.cgd.5c01283}, author = {Nag, Sayak and Bhowmik, Aritra and Mishra, Manish Kumar and Ghosh, Soumyajit} } @article {49768, title = {Integrative multi-omics and computer-aided biofungicide design approach to combat fusarium wilt of chickpea}, journal = {Planta}, volume = {262}, year = {2025}, month = {SEP}, pages = {107}, type = {Review}, abstract = {

Main conclusionIntegrating multi-omics and computer-aided drug discovery approaches can overcome the limitations of traditional methods and help develop highly effective, specific, and environmentally safe biofungicides to control crop diseases.AbstractChickpea is a valuable legume crop in terms of nutrition, food security, economic sustainability, and environmental benefits. Fusarium wilt caused by the soil-borne fungus Fusarium oxysporum f.sp. ciceri is one of the most important diseases affecting chickpea. Several disease management methods, including crop rotation, soil fumigation with chemical fungicides, soil solarization, etc., are practiced to manage the disease. However, these methods have various limitations and cannot completely control the disease. Moreover, chemical fungicides indiscriminately kill even the beneficial soil microbes, pollute groundwater, and enter the food chain. Hence, modern approaches emphasizing innovative strategies and technologies need to be explored to manage the disease effectively. In this review, we propose integrating multi-omics (genomics, proteomics, metabolomics, etc.) and computer-aided drug discovery (CADD) approaches to develop biofungicides targeting vital pathogen proteins. Multi-omics approaches can delve deeper into the plant-pathogen interaction and reveal essential pathogen genes or proteins. These proteins could be targeted using CADD to identify phytochemical-based potential biofungicides, either using structure- or ligand-based drug design approaches. The potential biofungicides can be subjected to the prediction of carcinogenicity, hepatotoxicity, mutagenicity, etc., to identify biofungicides that are safe to use and are highly specific to the target pathogen. In vivo and in vitro validation studies can be followed to establish the efficacy and safety of the identified biofungicides for their practical application. This integrated approach can reduce the time and cost compared to the traditional methods and accelerate the discovery of highly effective biofungicides to protect crops from various diseases.

}, keywords = {CADD, docking, Fungal diseases, MD Simulation, Protein structure prediction, Transcriptomics}, issn = {0032-0935}, doi = {10.1007/s00425-025-04821-y}, author = {Sahoo, Rosaleen and Kadoo, Narendra Y.} } @article {49913, title = {Interplay between genotoxic stress and STING activation in cellular senescence and inflammatory responses}, journal = {International Immunopharmacology}, volume = {164}, year = {2025}, month = {OCT}, pages = {115371}, type = {Article}, abstract = {

STING pathway is activated by endogenous or exogenous DNA damage and is known to trigger cell-intrinsic innate immunity. In this study, we demonstrated that the Peharmaline analog NDS101781 is a potent genotoxic molecule to trigger cellular senescence via innate immune-responsive STING activation. We found NDS101781 consistently modulated the expression of DDR markers including gamma-H2AX, Rad51, PARP1, ATM and MRE11 in breast cancer cells with concomitant amplification in the hallmarks of senescence along with STING signaling mediators which is intricately involved in NDS101781-mediated senescence activation as evidenced by significant reduction in the senescent population in si-TMEM173-transfected cells. In vitro findings proclaimed that STING activation by NDS101781 is crucial for p21-mediated senescence augmentation, a process regulated by ATM and p53 via a pathway independent of cGAS. Although STING is activated by both canonical and non-canonical manner, our mechanistic findings indicated that ATM played a crucial role in early activation of NDS101781 driven STING signaling via p53 activation and stimulation of pTBK1, NF-kappa B, and p-IRF3, through a non-canonical cascade in cGAS-independent mechanism. The results also indicated that interference of canonical and non-canonical STING activation, responsible for NF-kappa B stimulation leading to IL-6 generation. Intriguingly, the inhibition of ATM diminished senescence hallmarks; however, suppression of ATM as well as p21 neutralization triggered apoptotic cascade and thus regulating the SASP factors. However, transient knockdown of p21 moderately instigated the apoptotic mediators underscoring that NDS101781 mediated senescence induction delayed programmed cell death under intact p21 conditions. Moreover, pharmacokinetics of NDS101781 confirmed its excellent half-life in a preclinical model and in vivo studies confirmed that NDS101781 significantly inhibited tumor growth in a syngeneic aggressive 4T1-p53 breast cancer model.

}, keywords = {ATM, IL-6, Peharmaline, Senescence, STING}, issn = {1567-5769}, doi = {10.1016/j.intimp.2025.115371}, author = {Dash, Anshurekha and Kulkarni, Akshay S. and Irshad, Faisal and Masal, Dattatraya P. and Manhas, Diksha and Nandi, Utpal and Reddy, D. Srinivasa and Goswami, Anindya} } @article {49546, title = {Interrupted borrowing hydrogen strategy enabled aminomethylation and direct cross-dehydrogenative coupling strategy enabled dicarbonylation reactions of imidazo[1,5-a]pyridines}, journal = {Chemical Communications}, volume = {61}, year = {2025}, month = {FEB}, pages = {3021-3024}, type = {Article}, abstract = {

Herein, we disclose the development of novel aminomethylation and dicarbonylation reactions of imidazo[1,5-a]pyridines. The developed aminomethylation strategy involves a Pd-catalyzed interrupted borrowing hydrogen strategy by utilizing MeOH as the methylene source. A wide variety of imidazo[1,5-a]pyridines and secondary amines were explored for the developed strategy. The established imidazo[1,5-a]pyridine dicarbonylation strategy involves a catalyst/additive-free direct cross-dehydrogenative coupling reaction between imidazo[1,5-a]pyridines and 2-oxoaldehydes.

}, issn = {1359-7345}, doi = {10.1039/d4cc06272h}, author = {Mahajan, Shivangani and Bag, Debojyoti and Kour, Harpreet and Sawant, Sanghapal D.} } @article {49918, title = {Investigating the design of ssPalmO-derived lipid nanoparticles for mRNA delivery applications using molecular dynamics simulations}, journal = {ACS Omega}, volume = {10}, year = {2025}, month = {DEC}, pages = {61256-61267}, type = {Article}, abstract = {

The rational design of lipid nanoparticles (LNPs) is essential for the effective transport of drugs and genetic material, as their structural and dynamic properties are heavily influenced by lipid composition and functional group modifications. In this study, we employed molecular dynamics simulations with density functional theory (DFT) derived force fields to investigate the bilayer properties of ssPalmO lipids, their phenyl ester (ssPalmO-phe) and benzyl ester (ssPalmO-ben) derivatives, as well as their cis and trans isomers. While all systems formed stable bilayers, cis-ssPalmO deviated by adopting a flexible, nonlamellar architecture. Trans isomers of ssPalmO-phe and ssPalmO-ben exhibited greater bilayer thickness, packing density, and order parameters due to stronger intramolecular chain interactions, while their aromatic substituents reduced lateral diffusion relative to ssPalmO. Trans isomers exhibited lower electrostatic potential differences, which increased upon incorporation of helper lipids, concomitantly enhancing bilayer packing and thickness while suppressing diffusion. These results clarify how lipid functionalization, stereochemistry, and helper lipid composition modulate bilayer organization, offering molecular level guidance for rational LNP design in drug and mRNA delivery.

}, issn = {2470-1343}, doi = {10.1021/acsomega.5c05079}, author = {Barange, Anjana and Luwang, Meitram Niraj and Meena, Santosh Kumar} } @article {49552, title = {Investigating the visible range photoresponse of an organic single-crystal analogue of the green fluorescent protein}, journal = {Nanoscale}, volume = {17}, year = {2025}, month = {APR}, pages = {8614-8623}, type = {Article}, abstract = {

The growing demand for lightweight, flexible, semi-transparent and low-cost photodetectors (PDs) in wearable electronics and optical communication systems has prompted studies to investigate organic materials as feasible alternatives to conventional inorganic PDs. However, modern organic PDs often face responsivity, detectivity, and photoresponse speed limitations, particularly in the visible range. Here, we present the photoresponse of an organic single-crystal analogue of the green fluorescent protein (GFP) chromophore photodetector, fabricated on a silicon nitride substrate. A significant increase in photocurrent was detected upon illumination with visible wavelengths (532 nm, 630 nm, and halogen light). A remarkably consistent and repeatable photoresponse was obtained during the ON and OFF illumination cycles. The device showed the dependence of photocurrent on the applied bias voltages. The measured photocurrent, responsivity, detectivity, rise time, decay time, noise equivalent power and external quantum efficiency are studied for different wavelengths. Strikingly, the fabricated device demonstrates excellent performance in the visible region compared to several conventional organic and inorganic PDs. The observed responsivity and detectivity values for the device are 98 mA W-1 and 7.94 x 108 Jones, respectively. Furthermore, the device also exhibits rapid photoresponse dynamics with a rise time of 180 ms and a decay time of 152 ms. The excellent photodetection features indicate that the single crystal GFP could serve as a versatile broadband material for future applications in optoelectronics.

}, issn = {2040-3364}, doi = {10.1039/d4nr05252h}, author = {Virole, Vishal and Dabke, Niteen and Verma, Sahil and Kumar, Ajay and Pandya, Rinu and Husale, Sudhir and Vanka, Kumar and Gonnade, Rajesh and Kanawade, Rajesh} } @article {49526, title = {Investigations into the nucleation dynamics of the stable Na-metal anode: revealing the role of a tin-infused carbon nanofiber interlayer}, journal = {ACS Applied Materials \& Interfaces}, volume = {17}, year = {2025}, month = {FEB}, pages = {12281-12290}, type = {Article}, abstract = {

Fundamental understanding and controlling of sodium nucleation are essential for enhancing the performance, safety, and longevity of sodium metal batteries, which is not yet clearly understood in the case of sodium metal batteries. The present study showcases how a modification in the host material influences nucleation kinetics. Current-time transient studies on copper, carbon nanofiber, and tin-embedded carbon nanofiber interlayers employing the Scharifker-Hills model elucidate the mode of nucleation. This work tries to delve deep and presents a case study on how a tin-based interlayer can not only minimize the barrier for sodium nucleation but also direct the sequential progressive and instantaneous nucleation of sodium metal while reducing the overpotential substantially, resulting in crystalline, uniform Na-metal deposition. Further, to account for the complex dynamics of solid electrolyte interphase (SEI) formation distinctly associated with alkali metal deposition, the SEI-fracture model has been included, and the quantification of electrochemical nucleation parameters is obtained. The results provide important insights into the sodium nucleation mechanism, paving the way to counter dendrite formation and SEI dissolution issues of the Na-metal anode.

}, keywords = {overpotential, progressiveand instantaneous nucleation, Scharifker-Hills model, SEI-fracture model, tin interlayer}, issn = {1944-8244}, doi = {10.1021/acsami.4c21837}, author = {Wasnik, Kundan and Yadav, Poonam and Ahuja, Manuj and Mirzapure, Vinay and Johari, Priya and Shelke, Manjusha V.} } @article {49962, title = {Ionic liquid driven Refined functionalization of graphene oxide: An insight via combined experiments and theory}, journal = {Carbon}, volume = {243}, year = {2025}, month = {AUG}, pages = {120571}, type = {Article}, abstract = {

Functionalizing graphene and its derivative, or doping them with heteroatoms can significantly enhance their optoelectronic, photonic and bio-photonic properties; but controlled and tuneable functionalization of GO is still in their infancy. Herein, a series of functionalized graphene oxide (FGO) are synthesized solvothermally by using task specific ionic liquids (ILs) of varying alkyl chain length; 1-alkyl-3-methylimidazolium tetra fluoroborate, [Cnmim]BF4 (n = 2, 4 etc.). ILs are not only used as a solvent but also as source of fluoride ion for functionalization of GO. A drastic decrease in the oxygen containing functional groups of GO upon fluorination is evidenced by FTIR, Raman, XPS, EDX analysis and electrochemical study. Solid state 19F NMR spectroscopy indicates that, fluorination happens exclusively in edge positions, not on basal planes. Band gap of FGOs decreases along with increasing the chain length of ILs. Further, intense blue emission and high photocatalytic efficiency, using crystal violet as model dye are observed for all the FGOs under visible light. The tailored functionalization by varying alkyl chain length of IL has been rationalized by DFT calculations. It has been realized that owing to the ease of dissociation for [Cnmim]BF4 complexes with n \>= 10; greater extent of fluorination/functionalization of GO has been observed. Elimination of a non-covalent interaction on increasing the alkyl chain length has been attributed for lower stability of higher chain length IL which in turn renders ease of dissociation. Easy yet controlled functionalization of GO using tuneable ILs can open a new direction in the environment friendly synthesis and applications.

}, keywords = {fluorination, Functionalization, graphene oxide, ionic liquids, Luminescence, Photocatalysis}, issn = {0008-6223}, doi = {10.1016/j.carbon.2025.120571}, author = {Kewat, Heera Lal and Dutta, Debangkana and Ajithkumar, T. G. and Chavda, Dhruvil and Sharma, Rahul Kumar and Tiwari, Mrityunjay K. and Sidiqi, Ubaid and Manna, Moutusi and Nigam, Sandeep and Ghosh, Pushpal} } @article {49830, title = {Ipso-cyclization via a dienone-phenol rearrangement of alkynyloxy cyclohexadienones for the synthesis of oxaspiro[4.5]trienones}, journal = {Journal of Organic Chemistry}, volume = {90}, year = {2025}, month = {SEP}, pages = {13399-13406}, type = {Article}, abstract = {

Herein, we present a convenient method to access oxaspiro[4.5]trienone compounds from alkynyloxy cyclohexadienones. The reactions are catalyzed by Lewis/Bronsted acids, yielding the desired products in moderate to good yields under very mild reaction conditions. The process, which involves a dienone-phenol rearrangement, is characterized by its simplicity and the absence of any additional activators. The synthesis of the oxaspiro[4.5]trienone compounds is amenable to gram-scale reactions along with subsequent product transformations, making this approach practical and attractive.

}, issn = {0022-3263}, doi = {10.1021/acs.joc.5c00893}, author = {Rai, Archana and Kundu, Ananya I. and Shukla, Ekta and Das, Utpal} } @article {49562, title = {Iron mediated oxidative ring opening-homocoupling of cyclopropanols: facile access to 1,6-diketones}, journal = {ChemistrySelect}, volume = {10}, year = {2025}, month = {MAY}, pages = {e202501745}, type = {Article}, abstract = {

We have developed a new approach for the synthesis of 1,6-diketones via iron-catalyzed ring opening of cyclopropanol with a nontoxic, inexpensive iron catalyst under open-air conditions. This method eliminates the need for additives and employs tert-butanol as an eco-friendly solvent. This methodology allows rapid access to a variety of symmetrical 1,6-diketones under mild conditions. Preliminary mechanistic studies revealed the involvement of radical pathways.

}, keywords = {1, 6-Diketone synthesis, C \& horbar, C bond cleavage, cyclopropanols, Homocoupling, Iron mediated}, issn = {2365-6549}, doi = {10.1002/slct.202501745}, author = {Shinde, Ravi A. and Shirsath, Sachin and Muthukrishnan, M.} } @article {49597, title = {Iron-catalyzed chemoselective reduction of enimines to N-Allylic amines via hydrosilylation}, journal = {Asian Journal of Organic Chemistry}, volume = {14}, year = {2025}, month = {MAY}, type = {Article}, abstract = {

Chemoselective hydrosilylation of unsaturated imines is challenging as the two double bonds compete for the reaction. Here in, we report an iron-catalyzed chemoselective hydrosilylation of enimines leading to the generation of allyl amines in the presence of phosphine ligand. A low-valent Fe(0) complex [(BDA)Fe(CO)3] catalyzed the hydrosilylation of enimine at room temperature and exhibited broad substrate scope including a variety of enimine (cinnamylimine, allylimine) and ketimine. Mechanistic investigations revealed that the reaction proceeds through an oxidative addition of the silane compound, leading to the formation of an iron hydride intermediate. Subsequently, a two-electron pathway facilitates the hydrosilylation of the enimine substrate. This has been supported by preparing a well-defined Fe(II)-silane complex and using it as a catalyst control. Based on experimental and computational investigations, a plausible Chalk-Harrod-type mechanism is proposed.

}, keywords = {Cinnamyl amine, Imine hydrosilylation, iron catalysis, Iron hydride, Phosphine}, issn = {2193-5807}, doi = {10.1002/ajoc.202400762}, author = {Tewari, Tanuja and Shaikh, Maulali H. and Sharma, Himanshu and Vanka, Kumar and Chikkali, Samir H.} } @article {49523, title = {Isobaric vapor-liquid-equilibrium data measurement of toluene with ethyl acetate, n-Propyl Acetate, Iso-propyl Acetate, Iso-butyl Acetate, and Iso-amyl Acetate: experiments and modeling}, journal = {Journal of Chemical and Engineering Data}, volume = {70}, year = {2025}, month = {MAR}, pages = {1652-1663}, type = {Article}, abstract = {

The isobaric vapor-liquid equilibrium (VLE) data of the systems (ethyl acetate + toluene), (n-propyl acetate + toluene), (iso-propyl acetate + toluene), (toluene + iso-butyl acetate), and (toluene + iso-amyl acetate) were measured under the isobaric condition at 92 kPa using a glass dynamic recirculation apparatus. The experimental VLE data was correlated by NRTL, Wilson, and UNIQUAC activity coefficient models to account for the nonideality. The binary interaction parameters of the models were obtained by regressing the experimental data using the maximum likelihood objective function. The thermodynamic consistency of the experimental data was checked by using the Van Ness test and the infinite dilution test. Extrapolating the activity coefficient at infinite dilution was done by regressing the experimental data with an extended Redlich-Kister equation. The NRTL, Wilson, and UNIQUAC models exhibited a maximum root-mean-square deviation less than unity for temperature and vapor mole fraction. Additionally, it is worth noting that no azeotrope was identified in the VLE data in this study.

}, issn = {0021-9568}, doi = {10.1021/acs.jced.4c00624}, author = {Sutar, Dipak S. and Mali, Nilesh A. and Ghuge, Pravin D.} } @article {49550, title = {Isobavachalcone ameliorates Alzheimer disease pathology by autophagy-mediated clearance of amyloid beta and inhibition of NLRP3 inflammasome in primary astrocytes and 5x-FAD mice}, journal = {Frontiers in Pharmacology}, volume = {16}, year = {2025}, month = {MAR}, pages = {1525364}, type = {Article}, abstract = {

Background and Aim Alzheimer{\textquoteright}s disease (AD) progresses with A beta plaque deposition and neuroinflammation. Given the complexity of AD pathology, single-target therapies have frequently failed in clinical trials. We hypothesized that a multitarget approach could yield better therapeutic outcomes. To this end, we identified isobavachalcone (IBC), a natural compound with dual pharmacological activity in reducing A beta plaques and neuroinflammation.Experimental Procedure Primary astrocytes were isolated from 3 to 4 days old C57BL/6J mice pups for in-vitro assays, while in-vivo studies were conducted on 5x-FAD mice. Protein alterations were evaluated using ELISA, western blotting, immunocytochemistry, and immunohistochemistry. Behavioral analyses included the radial arm maze, open field, and rotarod tests. Data from all in vitro and in vivo experiments were analyzed by using one-way ANOVA and post-hoc Bonferroni tests.Results In-vitro analyses in astrocytes demonstrated that IBC at 5 and 10 mu M concentrations induce AMPK phosphorylation through CAMKK2, promoting autophagy and inhibiting the NLRP3 inflammasome in primary astrocytes. IBC-treated astrocytes exhibited significant clearance of extracellular amyloid beta. Mechanistic studies highlighted autophagy as a key factor in reducing both NLRP3 inflammasome activity and A beta levels. Two months of treatment of 5x-FAD mice with IBC at 25 and 50 mg/kg significantly improved cognitive functions, as evidenced by enhanced memory and motor performance in behavioral tests. Subsequent brain tissue analysis revealed that IBC upregulated autophagic proteins to reduce the brain{\textquoteright}s amyloid beta levels, resulting in decreased expression of neuroinflammation markers.Conclusion IBC effectively ameliorates AD pathology through autophagy-mediated clearance of A beta and suppressing neuroinflammation in 5x-FAD mice.

}, keywords = {Alzheimer disease, Amyloid beta, Autophagy, isobavachalcone, neuroinflammation, NLRP3 inflammasome}, doi = {10.3389/fphar.2025.1525364}, author = {Kour, Dilpreet and Khajuria, Parul and Sharma, Kuhu and Sharma, Alpa and Sharma, Ankita and Ali, Syed Mudassir and Wazir, Priya and Ramajayan, P. and Sawant, Sanghapal D. and Nandi, Utpal and Ahmed, Zabeer and Kumar, Ajay} } @article {50041, title = {Increased cholesterol interactions in the active conformational state of the glucagon-like peptide-1 receptor}, journal = {Biophysical Journal}, volume = {125}, year = {2026}, month = {JAN }, pages = {546-556}, type = {Article}, abstract = {

The glucagon-like peptide-1 receptor (GLP-1R) is a class B G-protein-coupled receptor that plays an important role in metabolic regulation and consequently is a target for type 2 diabetes and obesity therapeutics. Although cholesterol has been reported to be implicated in receptor activation, its interactions with the receptor during the activation cycle have not been probed. Using coarse-grained molecular dynamics simulations, we have characterized the cholesterol interactions with GLP-1R in four conformational states: the inactive, partially active, GLP-1-bound active, and exenatide-bound active conformational states. We observed that the cholesterol hotspots vary between the receptor states with an increased enrichment of cholesterol around the receptor in the active conformational states. Importantly, more favorable interaction energetics and increased residence times of cholesterol were identified in the active conformational state of the receptor, although lower in magnitude than previously reported. Notably, subtle differences could be distinguished between the GLP-1-bound and exenatide-bound receptor, underlining the ligand-specific effects. Our findings emphasize the increased selectivity of cholesterol toward the active state of GLP-1R and highlight the role of conformational dynamics in receptor-lipid interplay. Our work helps to understand how cholesterol modulates GLP-1R, with potential effects on its role as a regulator in lipid metabolism, thereby opening avenues to leverage these lipid interactions in targeted drug therapy. SIGNIFICANCE This study provides an understanding of how cholesterol directly influences the function of GLP-1R, a key therapeutic target for metabolic diseases including type 2 diabetes and obesity. Using coarse-grained molecular dynamics simulations, we show that cholesterol binding, favorable interactions, and residence times increase when GLP-1R is in its active states. These interactions vary subtly depending on the activating ligand, highlighting ligand-specific effects. Our findings highlight the critical role of conformational dynamics in receptor-lipid interplay and suggest that understanding these cholesterol-GLP-1R interactions could pave the way for novel strategies in targeted drug therapy for metabolic disorders.

}, issn = {0006-3495}, doi = {10.1016/j.bpj.2025.09.003}, author = {Naglekar, Amit and Chattopadhyay, Amitabha and Sengupta, Durba} } @article {49864, title = {Insight Into the Influence of Salinity on Flow and Flocculation Behavior of Acrylamide-Based Cationic Polyelectrolyte}, journal = {Journal of Applied Polymer Science}, volume = {143}, year = {2026}, month = {MAR}, type = {Article}, abstract = {

The viscometric behavior of aqueous solutions of acrylamide and acrylamidopropyl trimethylammonium chloride copolymers (AM-co-APTMAC) with varying cationic content under different salinity conditions was studied. Viscometric measurements were employed to determine intrinsic viscosity and quantify the influence of electrostatic interactions on chain conformation. Rheology experiments were performed to probe dynamic flow behavior under shear to obtain insights into polyelectrolyte viscoelastic properties under conditions mimicking industrial processes. Viscometric and rheology data analysis is augmented with insights from NMR relaxation and pulsed field gradient NMR diffusion experiments. Further, flocculation of kaolin suspensions was studied using aqueous solutions of AM-co-APTMAC copolymers with different charge fractions in the presence and absence of salt. The physicochemical insights on the behavior of AM-co-APTMAC polyelectrolytes in solution from this study could be relevant in practical applications, such as plants that use seawater or in cases where the ionic strength of suspensions is high due to salinity in the medium.

}, keywords = {copolymers, polyelectrolytes, structure property relationships, theory and modeling}, issn = {0021-8995}, doi = {10.1002/app.70219}, author = {Ranganath, Suresha P. and Kurian, Rachna and Torris, Arun and Khairnar, Ajay and Ravindranathan, Sapna and Rajamohanan, P. R. and Badiger, Manohar V. and Wolf, Bernhard A.} } @article {50047, title = {Integrative transcriptomics and metabolomics reveal distinct metabolic reprogramming in luminal and triple-negative breast cancer cells}, journal = {Molecular Omics}, volume = {22}, year = {2026}, month = {JAN}, pages = {aaiaf003}, type = {Article}, abstract = {

Breast cancer subtypes exhibit significant molecular and metabolic heterogeneity, influencing their aggressiveness and therapeutic responses. Among them, triple-negative breast cancer (TNBC) is highly aggressive and often resistant to conventional therapies. To investigate the metabolic programming of this aggressiveness, we conducted an integrated transcriptomics and metabolomics analysis comparing the MCF-7 (luminal A, ER+/PR+) and MDA-MB-231 (TNBC) breast cancer cell lines. Transcriptome analysis of MCF-7 and MDA-MB-231 revealed the differential expression of genes involved in key metabolic pathways. Metabolomics data, further corroborated by transcriptomics, suggest pathway enrichment in beta-alanine, histidine, glutathione, nucleotide metabolism, and the tricarboxylic acid cycle. MDA-MB-231 cells displayed a metabolically aggressive phenotype with enhanced oxidative phosphorylation, redox adaptation, and nucleotide turnover. In contrast, MCF-7 cells showed a more regulated amino acid and redox metabolism profile. The integration of transcriptomic and metabolite profiles highlighted potential metabolic vulnerabilities in TNBC, offering insights into subtype-specific differences at the molecular level.

}, doi = {10.1093/momics/aaiaf003}, author = {Ranawade, Preeti and Sonwane, Babasaheb and Bose, Ganesh and Jadhav, Revati and Joshi, Rakesh and Mittal, Smriti} }