@article { ISI:000231556400005, title = {2,5-dioxido-1,4-benzoquinonediimine (H2L2-), a hydrogen-bonding noninnocent bridging ligand related to aminated topaquinone: different oxidation state distributions in complexes [{(bpy)(2)Ru}(2)(mu-H2L)](n) (n=0,+,2+,3+,4+) and [{(acac)(2)Ru}(2)(mu-H2L)]}, journal = {Chemistry - a European Journal}, volume = {11}, number = {17}, year = {2005}, month = {AUG}, pages = {4901-4911}, publisher = {WILEY-V C H VERLAG GMBH}, type = {Article}, address = {PO BOX 10 11 61, D-69451 WEINHEIM, GERMANY}, abstract = {

{The symmetrically dinuclear title compounds were isolated as diamagnetic [(bpy)(2)Ru(mu-H2L)Ru(bpy)(2)]- (ClO4)(2) (1-(ClO4)(2)) and as paramagnetic [(acac)(2)Ru(mu-H2L)Ru(acac)(2)] (2) complexes (bpy = 2,2{\textquoteright}-bipyridine; acac(-) -

}, keywords = {bridging ligands, Density functional calculations, EPR spectroscopy, N, O ligands, ruthenium}, issn = {0947-6539}, doi = {10.1002/chem.2005.00202}, author = {Kar, S. and Sarkar, B. and Ghumaan, Sandeep and Janardanan, D. and van Slageren, J. and Fiedler, Jan and Puranik, Vedavati G. and Sunoj, R. B. and Kaim, Wolfgang and Lahiri, Goutam Kumar} } @article { ISI:000228575900005, title = {Asymmetric dihydroxylation route to (R)-(-)-octopamine, (R)-(-)-tembamide and (R)-(-)-aegeline}, journal = {Arkivoc}, number = {3}, year = {2005}, month = {JAN}, pages = {36-43}, publisher = {ARKAT USA INC}, type = {Article}, address = {C/O ALAN R KATRITZKY, UNIV FLORIDA, DEPT CHEMISTRY, PO BOX 117200, GAINESVILLE, FL 32611 USA}, abstract = {

A simple and efficient asymmetric synthesis of (R)-(-)-octopamine 1, (R)-(-)-tembamide 2 and (R)-(-)-aegeline 3 is described for the first time employing the Sharpless asymmetric dihydroxylation (AD) as the source of chirality. (C) 2004 Elsevier Science Ltd. All rights reserved.

}, keywords = {aegeline, Asymmetric synthesis, Dihydroxylation, octopamine, tembamide}, author = {Sadyandy, R. and Fernandes, R. A. and Kumar, P.} } @article { ISI:000227509900026, title = {Highly active new alpha-diimine nickel catalyst for the polymerization of alpha-olefins}, journal = {Journal of Organometallic Chemistry}, volume = {690}, number = {5}, year = {2005}, month = {MAR}, pages = {1314-1323}, publisher = {ELSEVIER SCIENCE SA}, type = {Article}, address = {PO BOX 564, 1001 LAUSANNE, SWITZERLAND}, abstract = {

A new silylated alpha-diimine ligand, bis[N,N {\textquoteleft}-(4-tert-butyl-diphenylsilyl-2,6-diisopropylphenyl)imino]acenaphthene 3, and its corresponding Ni(II) complex, {bis[N,N {\textquoteleft}-(4-tert-butyl-diphenylsilyl-2,6-diisopropylphenyl)imino]acenaphthene} dibromonickel 4, have been synthesized and characterized. The crystal structures of 3 and 4 were determined by X-ray crystallography. In the solid state, complex 4 is a dimer with two bridging Br ligands linking the two nickel centers, which have square pyramidal geometries. Complex 4, activated either by diethylaluminum chloride (DEAC) or methylaluminoxane (MAO) produces very active catalyst systems for the polymerization of ethylene and moderately active for the polymerization of propylene. The activity values are in the order of magnitude of 10(7) g PE (mol Ni [E] h)(-1) for the polymerization of ethylene and of 10(5) g PP (mol Ni [P] h)(-1) for the polymerization of propylene. NMR analysis shows that branched polyethylenes (PE) are obtained at room or higher temperatures and almost linear PE is obtained at 0 degrees C with 4/DEAC. (c) 2004 Elsevier B.V. All rights reserved.

}, keywords = {alpha-diimine nickel complex, Ethylene polymerization, late transition-metal, propylene polymerization}, issn = {0022-328X}, doi = {10.1016/j.jorganchem.2004.11.046}, author = {Liu, Hua-Rong and Gomes, P. T. and Costa, S. I. and Duarte, M. T. and Branquinho, R. and Fernandes, A. C. and Chien, J. C. W. and Singh, R. P. and Marques, Maria M.} } @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:000231930500019, title = {Liquid-phase alkylation of phenol with long-chain olefins over WOx/ZrO2 solid acid catalysts}, journal = {Journal of Molecular Catalysis A-Chemical}, volume = {240}, number = {1-2}, year = {2005}, month = {OCT}, pages = {123-131}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

The liquid-phase alkylation of phenol with 1-dodecene was carried out over WOx/ZrO2 solid acid catalysts. The catalysts were prepared by wet impregnation method using zirconium oxyhydroxide and ammonium metatungstate. Catalysts with different WO3 loading (5-30 wt.\%) were prepared and calcined at 800 degrees C and catalyst with 15\% WO3 was calcined from 700-850 degrees C. All the catalysts were characterized by surface area, XRD, and FTIR. The catalyst with 15\% WO3 calcined at 800 degrees C (15 WZ-800) was found to be the most active in the reaction. The effect of temperature, molar ratio and catalyst weight on dodecene conversion and products selectivity was studied in detail. Under the optimized reaction conditions of 120 degrees C, phenol/1-dodecene molar ratio 2 and time 2 h, the catalyst 15 WZ-800 gave \> 99\% dodecene conversion with 90\% dodecylphenol selectivity. Comparison of the catalytic activity of 15 WZ-800 with sulfated zirconia calcined at 500 degrees C (SZ-500) and HP zeolite showed that activity of SZ-500 was lower than that of 15 WZ-800, while HP zeolite showed negligible activity. It is observed that the presence of water in the reaction mixture was detrimental to the catalytic activity of WOx/ZrO2. The catalyst 15 WZ-800 also found to be an efficient catalyst for alkylation of phenol with long-chain olefins like 1-octene and 1-decene. (c) 2005 Elsevier B.V. All rights reserved.

}, keywords = {Alkylation, long-chain olefins, phenol, tungsten oxide, Zirconia}, issn = {1381-1169}, doi = {10.1016/j.molcata.2005.06.046}, author = {Sarish, S. and Devassy, Biju M. and Bohringer, Walter and Fletcher, Jack C. Q. and Halligudi, Shivaraj B.} } @article { ISI:000232341100010, title = {Photodegradation of ethylene/propylene/polar monomers co- and terpolymers. I - Prepared by group 4 catalyst systems}, journal = {Journal of Macromolecular Science-Pure and Applied Chemistry}, volume = {A42}, number = {9}, year = {2005}, month = {SEP}, pages = {1259-1270}, publisher = {TAYLOR \& FRANCIS INC}, type = {Article}, address = {325 CHESTNUT ST, SUITE 800, PHILADELPHIA, PA 19106 USA}, abstract = {

The photooxidative degradation behavior of polyethylene, its copolymers (propylene/polar monomers) and terpolymers, synthesized by a group 4 catalyst system, has been studied by Fourier transform infrared spectroscopy and confirmed with scanning elecrton microscopy for morphological changes. The kinetics of photodegradation has also been studied. Surface damage caused by polychromatic (\>= 290 nm) at 55 degrees C in air is presented in different micrographs. The rate of photodegradation is very fast in terpolymers containing polar monomers as compared with copolymers and polyethylene. Morphological study of these photodegraded samples showed a very good relation with photodegradation results.

}, keywords = {functional polyolefins, Photodegradation, UV irradiation}, issn = {1060-1325}, doi = {10.1080/10601320500189570}, author = {Fernandes, Susete N. and Correia, Sandra and Prasad, A. V. and Reddy, K. R. and Rana, S. and Lonkar, Sunil P. and Marques, Maria M. and Singh, R. P.} } @article { ISI:000228633100020, title = {Silicotungstate-modified zirconia as an efficient catalyst for phenol tert-butylation}, journal = {Journal of Molecular Catalysis A-Chemical}, volume = {233}, number = {1-2}, year = {2005}, month = {MAY}, pages = {141-146}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

The alkylation of phenol with tert-butanol was investigated using zirconia modified with silicotungstic acid (STA) as catalysts. The catalysts with different STA loading (5-25 wt.\% calcined at 750 degrees C) and calcination temperature (15 wt.\% calcined from 350 to 850 degrees C) were prepared and characterized by X-ray diffraction and NH3-TPD measurements. The XRD results indicate that STA stabilizes the tetragonal phase of zirconia. The catalyst with 15\% STA on ZrO2 calcined at 750 degrees C shows the highest acidity and hence highest activity. Under the reaction conditions of 140 degrees C, tert-butanol/phenol molar ratio of 2 and LHSV of 4 h(-1), phenol conversion was 95.4\% with selectivity to 2-tert-butyl phenol 4.3\%, 4-tert-butyl phenol 59.2\% and 2,4-di-tert-butyl phenol 35.8\%. The reaction was studied as a function of time for 50 It without appreciable change in phenol conversion and product selectivity. The deactivated catalyst could be regenerated by calcination with out appreciable lose in catalytic activity and product selectivity. (c) 2005 Elsevier B.V. All rights reserved.

}, keywords = {phenol, Silicotungstic acid, tert-butylation, Zirconia}, issn = {1381-1169}, doi = {10.1016/j.molcata.2005.02.021}, author = {Devassy, Biju M. and Shanbhag, G. V. and Mirajkar, Subhash P. and Bohringer, Walter and Fletcher, Jack C. Q. and Halligudi, Shivaraj B.} } @article { ISI:000230389700024, title = {Synthesis of linear alkyl benzenes over zirconia-supported 12-molybdophosphoric acid catalysts}, journal = {Journal of Molecular Catalysis A - Chemical}, volume = {236}, number = {1-2}, year = {2005}, month = {JUL}, pages = {162-167}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

The liquid-phase alkylation of benzene with 1-octene and 1-dodecene was investigated using zirconia-supported 12-molybdophosphoric acid (MPA) as catalyst. The catalysts with different MPA loading (5-25 wt.\% calcined at 700 degrees C) and calcination temperature (15 wt.\% calcined from 500 to 750 degrees C) were prepared by suspending zirconium oxyhydroxide in methanol solution of MPA followed by drying and calcination. These catalysts were characterized by X-ray diffraction, and P-31 MAS NMR spectroscopy measurements. The XRD results indicated that MPA stabilizes the tetragonal phase of zirconia. 3 1 P MAS NMR spectra show that the nature of phosphorous species depend on MPA loading and calcination temperature, and it show the existence of three types of phosphorous species, one is the Keggin unit and the other is the decomposition product of MPA and third one an unidentified species. FTIR pyridine adsorption on 15\% MPA catalyst calcined at 700 degrees C showed the presence both Bronsted and Lewis acidity. Under the reaction conditions of 83 C, benzene/1-olefin molar ratio of 10 (time, 1 h), the most active catalyst, 15\% MPA calcined at 700 C gave more than 90\% olefin conversion with selectivity to 2-phenyl octane, 55\% and 2-phenyl dodecane, 45\%. (c) 2005 Elsevier B.V. All rights reserved.

}, keywords = {12-molybdophosphoric acid, benzene alkylation, linear alkyl benzene, Zirconia}, issn = {1381-1169}, doi = {10.1016/j.molcata.2005.03.033}, author = {Devassy, Biju M. and Lefebvre, F. and Bohringer, Walter and Fletcher, Jack C. Q. and Halligudi, Shivaraj B.} } @article { ISI:000227845200016, title = {Zirconia-supported phosphotungstic acid as catalyst for alkylation of phenol with benzyl alcohol}, journal = {Journal of Molecular Catalysis A - Chemical}, volume = {230}, number = {1-2}, year = {2005}, month = {APR}, pages = {113-119}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

The liquid-phase alkylation of phenol with benzyl alcohol was carried out using zirconia-supported phosphotungstic acid (PTA) as catalyst. The catalysts with different PTA loadings (5-20 wt.\% calcined at 750 degrees C) and calcination temperature (15 wt.\% calcined from 650 to 850 degrees C) were prepared and characterized by (31)p MAS NMR and FT-IR pyridine adsorption spectroscopy. The catalyst with optimum PTA loading (15\%) and calcination temperature (750 degrees C) was prepared in different solvents. 31p MAS NMR spectra of the catalysts showed two types of phosphorous species, one is the Keggin unit and the other is the decomposition product of PTA and the relative amount of each depends on PTA loading, calcination temperature and the solvent used for the catalyst preparation. The catalysts with 15\% PTA on zirconia calcined at 750 degrees C showed the highest Bronsted acidity. At 130 degrees C and phenol/benzyl alcohol molar ratio of 2 (time, I h), the most active catalyst, 15\% PTA calcined at 750 degrees C gave 98\% benzyl alcohol conversion with 83\% benzyl phenol selectivity. (c) 2004 Elsevier B.V. All rights reserved.

}, keywords = {Benzylation, phenol, Phosphotungstic acid, Zirconia}, issn = {1381-1169}, doi = {10.1016/j.molcata.2004.12.028}, author = {Devassy, Biju M. and Shanbhag, G. V. and Lefebvre, F. and Bohringer, Walter and Fletcher, Jack C. Q. and Halligudi, Shivaraj B.} } @article { ISI:000241691500159, title = {3-(2,4-Dichlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one}, journal = {Acta Crystallographica Section E-Structure Reports Online}, volume = {62}, number = {11}, year = {2006}, month = {NOV}, pages = {O4773-O4774}, publisher = {BLACKWELL PUBLISHING}, type = {Article}, address = {9600 GARSINGTON RD, OXFORD OX4 2DQ, OXON, ENGLAND}, abstract = {

In the title compound, C16H12Cl2O2, the dihedral angle between the benzene rings is 28.63 (6)degrees. The crystal structure is stabilized by intermolecular C-H center dot center dot center dot O hydrogen bonds and by short Cl center dot center dot center dot Cl interactions.

}, issn = {1600-5368}, doi = {10.1107/S1600536806039006}, author = {Rosli, Mohd Mustaqim and Patil, P. S. and Fun, Hoong-Kun and Razak, Ibrahim Abdul and Puranik, Vedavati G. and Dharmaprakash, S. M.} } @article { ISI:000241691500169, title = {3-(3-bromophenyl)-1-(4-methoxyphenyl)-prop-2-en-1-one}, journal = {Acta Crystallographica Section E-Structure Reports Online}, volume = {62}, number = {11}, year = {2006}, month = {NOV}, pages = {O4798-O4799}, publisher = {BLACKWELL PUBLISHING}, type = {Article}, address = {9600 GARSINGTON RD, OXFORD OX4 2DQ, OXON, ENGLAND}, abstract = {

In the title compound, C16H13BrO2, the dihedral angle between the aromatic rings is 41.34 (6)degrees. The molecules (via two C-H center dot center dot center dot O intermolecular interactions) form chains along the a axis that stack into layers parallel to the b axis.

}, issn = {1600-5368}, doi = {10.1107/S1600536806039778}, author = {Patil, P. S. and Rosli, Mohd Mustaqim and Fun, Hoong-Kun and Razak, Ibrahim Abdul and Puranik, Vedavati G. and Dharmaprakash, S. M.} } @article { ISI:000245010200010, title = {Differentially expressed gene transcripts in roots of resistant and susceptible chickpea plant (Cicer arietinum L.) upon Fusarium oxysporum infection}, journal = {Physiological and Molecular Plant Pathology}, volume = {68}, number = {4-6}, year = {2006}, month = {APR}, pages = {176-188}, publisher = {ACADEMIC PRESS LTD ELSEVIER SCIENCE LTD}, type = {Article}, address = {24-28 OVAL RD, LONDON NW1 7DX, ENGLAND}, abstract = {

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

}, keywords = {cDNA-AFLP, Chickpea, Cicer arietinum, differentially expressed genes, fusarium oxysporum, Transcriptome}, issn = {0885-5765}, doi = {10.1016/j.pmpp.2006.10.003}, author = {Nimbalkar, Suhas B. and Harsulkar, Abhay M. and Giri, Ashok P. and Sainani, Mohini N. and Franceschi, Vincent R. and Gupta, Vidya S.} } @article {31}, title = {Metal-induced reductive ring opening of 1,2,4,5-tetrazines: Three resulting coordination alternatives, including the new non-innocent 1,2-diiminohydrazido(2-) bridging ligand system}, journal = {Inorganic Chemistry}, volume = {45}, number = {3}, year = {2006}, month = {FEB }, pages = {1316-1325}, publisher = {WILEY-V C H VERLAG GMBH}, type = {Article}, address = {BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY}, abstract = {

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

}, keywords = {crystal engineering, hydrogen bonds, molecular, recocynition, Self-assembly, supramolecular chemistry}, issn = {0947-6539}, doi = {10.1021/ic051532p}, author = {Maji, Somnath and Sarkar, B. and Patra, S. and Fiedler, Jan and Mobin, Shaikh M. and Puranik, Vedavati G. and Kaim, Wolfgang and Lahiri, Goutam Kumar} } @article { ISI:000239218800010, title = {Novel series of oligomers from 4-aminomethyl-tetrahydrofuran-2-carboxylates with 2,4-cis and 2,4-trans stereochemistry}, journal = {Tetrahedron}, volume = {62}, number = {33}, year = {2006}, month = {AUG}, pages = {7718-7725}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, type = {Article}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

Two tetrahydrofuran-based y-amino acids [2,4-cis and 2,4-trans] were subjected to iterative peptide-coupling procedures to afford dimeric, tetrameric and hexameric carbopeptoids in good yield. These homooligomers were prepared for secondary structural study-to ascertain the conformational preference inherent in the monomer units. The L-xylo oligomers were protected with triethylsilyl ethers to increase the range of solvents suitable for structural investigation. Initial secondary structure data indicate the presence of hydrogen-bonded conformations in the L-ribo series. (c) 2006 Elsevier Ltd. All rights reserved.

}, keywords = {Foldamers, gamma amino acids, Peptidomimetics, sugar amino acids}, issn = {0040-4020}, doi = {10.1016/j.tet.2006.05.067}, author = {Edwards, Alison A. and Sanjayan, Gangadharar J. and Hachisu, Shuji and Tranter, George E. and Fleet, George W. J.} } @article { ISI:000243088200025, title = {Photooxidation of vulcanized EPDM/montmorillonite nanocomposites}, journal = {Polymer Degradation and Stability}, volume = {91}, number = {12}, year = {2006}, month = {DEC}, pages = {3033-3039}, publisher = {ELSEVIER SCI LTD}, type = {Article}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND}, abstract = {

The photooxidation of a vulcanized ethylene-propylene-diene monomer (EPDM)/montmorillonite nanocomposite as well as EPDM/nanocomposite with stabilizers was studied under accelerated UV-light irradiation (lambda \>= 300 nm, 60 degrees C) for different times. The development of functional groups during oxidation was monitored by infrared spectroscopy. Photodegradation of the neat polymer and composites took place and the increases of absorbance in hydroxyl and carbonyl groups with irradiation times and also the decreases of the EPDM unsaturations were measured. The data indicated that the photooxidation products were not changed in the presence of the nanofiller. However, the presence of MMt was observed to dramatically enhance the rate of photooxidation of EPDM with a shortening of the oxidation induction time, leading to a decrease of the durability of the nanocomposites. On the other hand, it was observed that addition of stabilizers, either Tinuvin P or 2-mercaptobenzimidazole, was efficient in inhibiting the degradative effect of MMt. (c) 2006 Elsevier Ltd. All rights reserved.

}, keywords = {EPDM, Nanocomposite, photooxidation rate, stabilization}, issn = {0141-3910}, doi = {10.1016/j.polymdegradstab.2006.08.026}, author = {Morlat-Therias, Sandrine and Fanton, Elisabeth and Tomer, Namrata S. and Rana, Sravendra and Singh, R. P. and Gardette, Jean Luc} } @article { ISI:000236814800021, title = {Synthesis of 4-aminomethyl-tetrahydrofuran-2-carboxylates with 2,4-cis and 2,4-trans relationships}, journal = {Tetrahedron}, volume = {62}, number = {17}, year = {2006}, month = {APR}, pages = {4110-4119}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, type = {Article}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

Templated tetrahydrofuran-based gamma-azido esters were prepared with the C-2 and C-4 functionalities in cis and trans relative configurations. This was achieved by ring contraction of the suitably protected 2-O-triflates of pentono-1,5-lactones (D-ribose and L-arabinose) with subsequent introduction of the azide via the 4-O-triflate. Access to a corresponding beta-azido ester was achieved in good yield. Little elimination product was observed by introduction of the azide via the 3-O-triflate. These azido esters are scaffolds. which may be predisposed to adopt secondary structural motifs, for example. for use as peptidomimetics; they may also be utilised for the preparation of stereodiverse compound libraries. (c) 2006 Elsevier Ltd All rights reserved.

}, keywords = {gamma amino acids, Peptidomimetics, scaffolds, sugar amino acids}, issn = {0040-4020}, doi = {10.1016/j.tet.2006.02.007}, author = {Edwards, Alison A. and Sanjayan, Gangadhar J. and Hachisu, Shuji and Soengas, Raquel and Stewart, Alistair and Tranter, George E. and Fleet, George W. J.} } @article { ISI:000239884300028, title = {Theoretical study of N2O reduction by CO in Fe-BEA zeolite}, journal = {Chemphyschem}, volume = {7}, number = {8}, year = {2006}, month = {AUG}, pages = {1795-1801}, publisher = {WILEY-V C H VERLAG GMBH}, type = {Article}, address = {PO BOX 10 11 61, D-69451 WEINHEIM, GERMANY}, abstract = {

Quantum mechanical (QM) and QM/molecular mechanics (MM) studies of the full catalytic cycle of N2O reduction by CO in Fe-BEA zeolite, that is, oxidation of BEA-Fe by NO and reduction of BEA-Fe-alpha O by CO, is presented. A large QM cluster, representing half of the channel of the BEA zeolite, is used. The contribution of the MM embedding to the calculated activation energies is found to be negligible. The minimum-energy paths for N2O decomposition and reduction with CO are calculated using the nudged elastic bond (NEB) method. Calculated band experimental activation energies ore in good agreement The two possible orientations for the gaseous molecules adsorbing on the Fe site that ore found lead to different activation energies.

}, keywords = {Density functional calculations, iron, nitrogen oxides, reaction mechanisms, zeolites}, issn = {1439-4235}, doi = {10.1002/cphc.200600228}, author = {Fischer, Gerd and Goursot, Annick and Coq, Bernard and Delahay, Gerard and Pal, Sourav} } @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 { ISI:000245141300053, title = {Photodegradation of ethylene/propylene/polar monomers, Co-, and terpolymers. II. prepared by Ni catalyst systems}, journal = {Journal of Applied Polymer Science}, volume = {104}, number = {3}, year = {2007}, month = {MAY}, pages = {1783-1791}, publisher = {WILEY-BLACKWELL}, type = {Article}, address = {COMMERCE PLACE, 350 MAIN ST, MALDEN 02148, MA USA}, abstract = {

The copolymers of ethylene/propylene as well as their terpolymers with polar monomers were prepared by Ni-catalyst systems and their photodegradation behavior was studied by Fourier transform infrared spectroscopy. The polar monomers used to synthesize co- and terpolymers of ethylene/propylene/polar monomer were 5-hexen-1-ol, 10-undecen-1-ol, acrylamide, methylmethacrylate, acrylonitrile, and methylvinyl ketone. The morphological changes of the irradiated samples were determined by scanning electron microscopy. The photodegradation kinetics has also been studied. The surface damage caused by polychromatic irradiation (lambda \>= 290 nm) at 55 degrees C in atmospheric air is presented in different micrographs. The rate of photo-oxidative degradation is very fast in terpolymers containing polar monomers as compared with copolymers and homopolymers. The morphological study of the photodegraded samples showed a very good correlation with the photodegraded results. (c) 2007 Wiley Periodicals, Inc.

}, keywords = {copolymerization, Ethylene, Photodegradation, polar monomers, propylene}, issn = {0021-8995}, doi = {10.1002/app.25828}, author = {Fernandes, Susete N. and Correia, Sandra and Matos, Ines and Marques, Maria M. and Rana, Sravendra and Kumar, Bijandra and Gupta, M. K. and Singh, R. P.} } @article { ISI:000262296200001, title = {Cellulose conversion under heterogeneous catalysis}, journal = {ChemSusChem}, volume = {1}, number = {12}, year = {2008}, month = {NOV}, pages = {969-975}, publisher = {WILEY-V C H VERLAG GMBH}, type = {Article}, address = {PO BOX 10 11 61, D-69451 WEINHEIM, GERMANY}, abstract = {

In view of current problems such as global warming, high oil prices, food crisis, stricter environmental laws, and other geopolitical scenarios surrounding the use of fossil feedstocks and edible resources, the efficient conversion of cellulose, a non-food biomass, into energy, fuels, and chemicals has received much attention. The application of heterogeneous catalysis could allow researchers to develop environmentally benign processes that lead to selective formation of value-added products from cellulose under relatively mild conditions. This Minireview gives insight into the importance of biomass utilization, the current status of cellulose conversion, and further transformation of the primary products obtained

}, keywords = {Biomass, cellulose, heterogeneous catalysis, supported catalysts}, issn = {1864-5631}, doi = {10.1002/cssc.200800129}, author = {Dhepe, Paresh Laxmikant and Fukuoka, Atsushi} } @article { ISI:000253283700034, title = {Chemical inhomogeneity and mixed-state ferromagnetism in diluted magnetic semiconductor Co : TiO2}, journal = {Chemistry of Materials}, volume = {20}, number = {4}, year = {2008}, month = {FEB}, pages = {1344-1352}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Diluted magnetic semiconductors (DMS) are among the most intensely investigated materials in recent times in view of their great application potential. Yet, they are also the most controversial because of the possibility of extrinsic effects attributable to dopant solubility and clustering, point defects, incorporation of unintentional impurities, etc. This has highlighted the central role of materials chemistry in rendering a specific microstate and property response. In this work, we provide a combined window of high-resolution scanning transmission electron microscopy and electron energy-loss spectrometry, X-ray absorption (XAS)/X-ray magnetic circular dichroism (XMCD), and magnetization measurements on epitaxial rutile CoxTi1-xO2 (x = 0-0.06) system (the first discovered oxide-DMS, which continues to be controversial) grown at low temperature (400 degrees C) under different ambient atmospheres. The study brings out a mixed-state scenario of ferromagnetism involving intrinsic DMS (uniform dopant distribution at low dopant concentration) and coupled cluster magnetism, involving cobalt associations within the matrix at higher concentrations. We also show that by matrix valence control during growth, it is possible to realize a uniform embedded cluster state and the related coupled cluster magnetism.

}, issn = {0897-4756}, doi = {10.1021/cm702089z}, author = {Ogale, Satishchandra B. and Kundaliya, Darshan and Mehraeen, Shareghe and Fu, Lian-feng and Zhang, Shixiong and Lussier, Alexandre and Dvorak, Joe and Browning, Nigel D. and Idzerda, Yves and Venkatesan, Thirumalai} } @article { ISI:000252416000015, title = {Co : CdS diluted magnetic semiconductor nanoparticles: radiation synthesis, dopant-defect complex formation, and unexpected magnetism}, journal = {Chemistry of Materials}, volume = {20}, number = {2}, year = {2008}, month = {JAN}, pages = {440-446}, publisher = {AMER CHEMICAL SOC}, type = {Article}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Incorporating a dopant into a nanoparticle is a nontrivial proposition in view of the size dependent surface versus bulk energy considerations and the intrinsic proximity of the surface to the interior, which facilitates migration to the surface. If realized and controlled, however, it can open up new avenues to novel nanomaterials. Some previous studies have shown the dopability of nanosystems but only with specific surface functionalization. Here, we demonstrate the successful dopant incorporation via a new route of pulsed high energy electron induced synthesis. We choose a system Co:CdS (dilutely cobalt doped cadmium sulfide) in view of the well-known application-worthy properties of CdS and the potential possibility of its conversion to a diluted magnetic semiconductor of interest to spintronics. By using various techniques, we show that matrix incorporation and uniform distribution of cobalt are realized in US nanocrystals without the need for additional chemical or physical manipulation. Optical and photoluminescence properties also support dopant incorporation. Interestingly, although magnetism is realized, it is weak, and it decreases at higher cobalt concentration. First principle density functional calculations are performed to understand this counterintuitive behavior. These calculations suggest that the introduction of parent cation or anion vacancies lead to magnetic moment reduction, albeit marginally. However, with some Co impurity fraction in the octahedral interstitial site inside the wurtzite cage, the magnetic moment drops down drastically. This study reveals that defect states may have an interesting role in dopant stabilization in nanosystems, with interesting system dependent consequences for the properties.

}, issn = {0897-4756}, doi = {10.1021/cm702118w}, author = {Bogle, Kashinath A. and Ghosh, Saurabh and Dhole, Sanjay D. and Bhoraskar, Vasant N. and Fu, Lian-feng and Chi, Miao-Fang and Browning, Nigel D. and Kundaliya, Darshan and Das, Gour P. and Ogale, Satishchandra B.} } @article { ISI:000254979800027, title = {Highly efficient and chemo selective catalyst system for the synthesis of blossom orange fragrance and flavoring compounds}, journal = {Catalysis Communications}, volume = {9}, number = {7}, year = {2008}, month = {APR}, pages = {1671-1675}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

{Acetal and acylal formation reactions of organic compounds are efficiently catalyzed by zirconia-supported mixed oxide systems under liquid-phase reaction conditions. 15WZ-750 (where

}, keywords = {Acetal, acylal, Silicotungstic acid, tungsten oxide, tungstophosphoric acid, Zirconia}, issn = {1566-7367}, doi = {10.1016/j.catcom.2008.01.025}, author = {Justus, Josena and Vinu, Ajayan and Devassy, Biju M. and Balasubramanian, Veerappan V. and Bohringer, Walter and Fletcher, Jack C. Q. and Halligudi, Shivaraj B.} } @article { ISI:000260119300077, title = {Transverse susceptibility study of the effect of varying dipolar interactions on anisotropy peaks in a three-dimensional assembly of soft ferrite nanoparticles}, journal = {Journal of Applied Physics}, volume = {104}, number = {6}, year = {2008}, month = {SEP}, pages = {Article No. 063901}, publisher = {AMER INST PHYSICS}, type = {Article}, address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA}, abstract = {

Collective magnetization dynamics in nanoparticle assemblies is of current interest as it forms the basis of high density storage media. It is important to understand how interparticle interactions in a three-dimensional (3D) arrangement of superparamagnetic nanoparticles would affect the overall effective magnetic anisotropy of the system. We have studied the influence of varying strengths of dipolar interaction on the static and dynamic magnetic properties of surfactant-coated monodispersed manganese zinc ferrite nanoparticles using reversible transverse susceptibility. We track the evolution of the anisotropy peaks with varying magnetic field, temperature, and interaction strength. The blocking temperature shows an increase from 28 to 32 K and the coercive field (at 10 K) shows an increase from 144 to 192 Oe as the system changes from the case of weakly interacting to strongly interacting 3D assembly of the particles. (C) 2008 American Institute of Physics. [DOI: 10.1063/1.2977592]

}, issn = {0021-8979}, doi = {10.1063/1.2977592}, author = {Poddar, Pankaj and Morales, Marienette B. and Frey, Natalie A. and Morrison, Shannon A. and Carpenter, Everett E. and Srikanth, Hariharan} } @article { ISI:000261555200036, title = {Valence-state analysis through spectroelectrochemistry in a series of quinonoid-bridged diruthenium complexes [(acac)(2)Ru(mu-L)Ru(acac)(2)](n) (n =+2,+1, 0,-1,-2)}, journal = {Chemistry-A European Journal}, volume = {14}, number = {34}, year = {2008}, month = {OCT}, pages = {10816-10828}, publisher = {WILEY-BLACKWELL}, type = {Article}, address = {COMMERCE PLACE, 350 MAIN ST, MALDEN 02148, MA USA}, abstract = {

The quinonoid ligand-bridged diruthenium compounds [(acac)(2)Ru(mu-L2-)Ru(acac)(2)] (acac(-) = acetylacetonato = 2,4-pentanedionato; L2- = 2,5-dioxido-1,4-benzoquinone, 1; 3,6-dichloro-2,5-dioxido-1,4-benzoquinone, 2; 5,8-dioxido-1,4-naphthoquinone, 3; 2-3-dichloro-5,8-dioxido-1,4-naphthoquinone, 4; 1,5-dioxido-9,10-anthraquinone, 5; and 1,5-diimido-9,10-anthraquinone, 6) were prepared and characterized analytically. The crystal structure analysis of 5 in the rac configuration reveals two tris(2,4-pentanedionato)ruthenium moieties with an extended anthracenedione-derived bis(ketoenolatee) pi-conjugated bridging ligand. The weakly antiferro-magnetically coupled {Ru-III(mu-L2-)Ru{\textendash}(III)} configuration in 1-6 exhibits complicated overall magnetic and EPR responses,. ne simultaneous presence of highly redox-active quinonoid-bridging ligands and of two ruthenium centers capable of adopting the oxidation states +2, +3, and +4 creates a large variety of possible oxidation state combinations. Accordingly. the complexes 1-6 exhibit two reversible one-electron oxidation steps and at least two reversible reduction processes. Shifts to positive potentials were observed on introduction of Cl substituents (1 -\> 2, 3 -\> 4) or through replacement of NH by O (6 -\> 5). The ligand-to-metal charge transfer (LMCT) absorptions in the visible region of the neutral molecules become more intense and shifted to lower energies on stepwise reduction with two electrons. On oxidation, the para-substituted systems 1-4 exhibit monocation intermediates with intervalence charge transfer (IVCT) transitions of (RuRuIV)-Ru-III mixed-valent species. In contrast, the differently substituted systems 5 and 6 show no such near infrared (NIR) absorption. While the first reduction steps are thus assigned to largely ligand-centered processes, the oxidation appears to involve metal-ligand delocalized molecular orbitals with variable degrees of mixing.

}, keywords = {magnetic properties, quinones, ruthenium, spectroelectrochemistry, structure elucidation, valence-state distributions}, issn = {0947-6539}, doi = {10.1002/chem.200800976}, author = {Ghumaan, Sandeep and Sarkar, Biprajit and Maji, Somnath and Puranik, Vedavati G. and Fiedler, Jan and Urbanos, Francisco A. and Jimenez-Aparicio, Reyes and Kaim, Wolfgang and Lahiri, Goutam Kumar} } @article { ISI:000262657300010, title = {Comparative study on liquid phase alkylation of 2-methylnaphthalene with long chain olefins using different solid acid catalysts}, journal = {Applied Catalysis A-General}, volume = {352}, number = {1-2}, year = {2009}, month = {JAN}, pages = {74-80}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

A comparative study has been made over a variety of solid acid catalysts, which include isopoly and heteropoly ions supported on various supports such as zirconia, titania, a large variety of zeolites and a couple of mesoporous materials for liquid phasealkylation of 2-methylnaphthalene with 1-octene.All the catalyst systems were characterized by nitrogen sorption analysis, X-ray diffraction and NH(3)-TPD. Inspite of their high acid amounts zeolites gave poor catalytic performance due to their diffusional constraints; on the other hand mesoporous materials lacked diffusional constraints but due to their low acid amounts resulted in poor conversions. lsopoly and heteropoly ions supported on zirconia and titania were found to be catalytically active for the reaction due to total surface acidity. Among them, isopolytungstate supported on zirconia exhibited the best catalytic activity and was used for further optimization of reaction conditions. Excellent conversions of all olefins (\>92\%) with high selectivity of monoalkylmethylnaphthalene (\>95\%) was obtained under optimized reaction conditions. The catalyst could be recycled for several times without any obvious loss of its activity. (C) 2008 Elsevier B.V. All rights reserved.

}, keywords = {2-Methylnaphthalene, Alkylation, Long chain olefins, Zirconia}, issn = {0926-860X}, doi = {10.1016/j.apcata.2008.09.032}, author = {Lucas, Nishita and Bordoloi, Ankur and Amrute, Amol P. and Kasinathan, Palraj and Vinu, Ajayan and Bohringer, Walter and Fletcher, Jack C. Q. and Halligudi, Shivaraj B.} } @article { ISI:000271136800002, title = {Sustainable green catalysis by supported metal nanoparticles}, journal = {Chemical Record}, volume = {9}, number = {4}, year = {2009}, month = {AUG}, pages = {224-235}, publisher = {JOHN WILEY \& SONS INC}, address = {111 RIVER ST, HOBOKEN, NJ 07030 USA}, abstract = {

The recent progress of sustainable green catalysis by supported metal nanoparticles is described. The template synthesis of metal nanoparticles in ordered porous materials is studied for the rational design of heterogeneous catalysts capable of high activity and selectivity. The application of these materials in green catalytic processes results in a unique activity and selectivity arising from the concerted effect of metal nanoparticles and supports. The high catalytic performances of Pt nanoparticles in mesoporous silica is reported Supported metal catalysts have also been applied to biomass conversion by heterogeneous catalysis Additionally, the degradation of cellulose by supported metal catalysts, in which bifunctional catalysis of acid and metal plays the key role for the hydrolysis and reduction of cellulose, is also reported. (C) 2009 The Japan Chemical Journal Forum and Wiley Periodicals, Inc. Chem Rec 9: 224-235: 2009: Published online in Wiley InterScience (www.intersciencewiley.corn) DOI 10.1002/tcr.200900004

}, keywords = {Biomass, cellulose, CO oxidation, Mesoporous silica, supported metal catalyst}, issn = {1527-8999}, doi = {10.1002/tcr.200900004}, author = {Fukuoka, Atsushi and Dhepe, Paresh Laxmikant} } @article {42459, title = {Switching the electron-donor properties of n-heterocyclic carbenes by a facile deprotonation strategy}, journal = {Chemistry an Asian Journal}, volume = {9}, year = {2009}, month = {DEC}, pages = {1786{\textendash}1789}, abstract = {

Flip the switch! The facile and distinct variation of the electronic properties of an N-heterocyclic carbene (NHC) ligand is reported. In this process, a simple deprotonation/protonation strategy can render the NHC to be an electron-poor or an electron-rich NHC ligand: one ligand, two electronic natures.

}, keywords = {carbenes; electronic properties; enolates; heterocycles; ligand design}, doi = {10.1002/asia.200900410}, author = {Biju, Akkattu T. and Hirano, Keiichi and Frohlich, Roland and Glorius, Frank} } @article { ISI:000268215200019, title = {Vapour sensing with conductive polymer nanocomposites (CPC): polycarbonate-carbon nanotubes transducers with hierarchical structure processed by spray layer by layer}, journal = {Sensors and Actuators B-Chemical}, volume = {140}, number = {2}, year = {2009}, month = {JUL}, pages = {451-460}, publisher = {ELSEVIER SCIENCE SA}, address = {PO BOX 564, 1001 LAUSANNE, SWITZERLAND}, abstract = {

The development of conductive polymer nanocomposite (CPC) sensors for volatile organic compounds (VOC) detection has been carried out using a spray layer by layer (LbL) process. This technique was successfully used to hierarchically structure polycarbonate-multiwall carbon nanotubes (PC-CNT) solutions into a double percolated architecture as attested by atomic force microscopy (AFM) and optical microscopy (OM). PC-CNT vapour sensing behaviour was investigated as a function of CNT content, films thickness, vapour flow and vapours solubility parameter. The response ranking A(r)(toluene)\>A(r)(methanol)\>A(r)(water)of PC-CNT was found to be coherent with kappa(12) Flory-Huggins interaction parameters provided that signals are normalised by analyte molecules number. Signals shape was interpreted to the light of Langmuir-Henry-Clustering (LHC) model and found to be proportional to vapour content. (C) 2009 Elsevier B.V. All rights reserved.

}, keywords = {Atomic force microscopy, carbon nanotube, Chemo-electrical behaviour, Conductive polymer nanocomposite, Vapour Sensing, Volatile organic compounds}, issn = {0925-4005}, doi = {10.1016/j.snb.2009.05.006}, author = {Lu, Jianbo and Kumar, Bijandra and Castro, Mickael and Feller, Jean-Francois} } @article { ISI:000263397000011, title = {Winged bean chymotrypsin inhibitors retard growth of Helicoverpla anmigera}, journal = {Gene}, volume = {431}, number = {1-2}, year = {2009}, month = {FEB}, pages = {80-85}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Two putative Kunitz-type chymotrypsin inhibitor genes (WC12 and WC15) were isolated from winged bean (Psophocarpus tetragonolobus (L.) DC). While WC12 has previously been characterized, WC15 represents a new member of the WC1 family. WC15 was exclusively expressed in winged bean seeds. Theoretical translation of both the genes resulted into polypeptides of 207 amino acids with 86\% sequence similarity. The polypeptide sequences contain four half-cysteine residues and a well-conserved Leu(65)-Ser(66) reactive site, typical for chymotrypsin inhibitors. WC15 and WC12 were expressed in Pichia pastoris and the recombinant proteins were assayed against various proteinases. Both the inhibitors strongly inhibited commercially available bovine chymotrypsin. More importantly, gut proteinases of Helicoverpa armigera larvae that damage many important crop plants, were inhibited by WC12 and WC15. In addition, both proteinase inhibitors demonstrated significant reduction of growth of H. armigera larvae after feeding on inhibitor incorporated artificial diets. The inhibitory effects of WC12 and WC15 on activity of proteinases and larval growth make these proteins and their genes promising candidates for enhancing plant defense against H. armigera using transgenic plants. (C) 2008 Elsevier B.V. All rights reserved.

}, keywords = {Antimetabolic effect, Digestive gut proteinases, Kunitz-type proteinase inhibitor, Organ-specific mRNA expression, Psophocarpus tetragonolobus}, issn = {0378-1119}, doi = {10.1016/j.gene.2008.10.026}, author = {Telang, Manasi A. and Giri, Ashok P. and Pyati, Prashant S. and Gupta, Vidya S. and Tegeder, Mechthild and Franceschi, Vincent R.} } @article { ISI:000273403400066, title = {Adsorption induced enzyme denaturation: the role of polymer hydrophobicity in adsorption and denaturation of alpha-chymotrypsin on allyl glycidyl ether (AGE)-ethylene glycol dimethacrylate (EGDM) copolymers}, journal = {Langmuir}, volume = {26}, number = {2}, year = {2010}, month = {JAN}, pages = {1096-1106}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Effects of changes in hydrophobicity of polymeric support oil structure and activity of alpha-chymotrypsin (E.C.3.4.21.1) have been studied with copolymers of allyl glycidyl ether (AGE) and ethylene glycol dimethacrylate (EGDM) with increasing molar ratio of EGDM to AGE (cross-link density 0.05 to 1.5). The enzyme is readily adsorbed front aqueous buffer at room temperature following Langmuir adsorption isotherms in unexpectedly large amounts (25\% w/w). Relative hydrophobicity of the copolymers has been assessed by studying adsorption of naphthalene and Fmoc-methionine by the series of copolymers from aqueous solutions. Polymer hydrophobicity appears to increase linearly oil increasing cross-link density from 0.05 to 0.25. Further increase in cross-link density Causes a decrease in naphthalene binding but has little effect on binding of Fmoc-Met. Binding of alpha-chymotrypsin to these copolymers follow the trend for Fmoc-methionine binding, rather than naphthalene binding, indicating involvement of polar interactions along with hydrophobic interactions during binding of protein to the polymer. The adsorbed enzyme undergoes extensive denaturation (ca. 80\%) with loss of both tertiary and secondary structure on contact with the copolymers as revealed by fluorescence, CID and Raman spectra of the adsorbed protein. Comparison of enzyme adsorption behavior with Eupergit C, macroporous Amberlite XAD-2, and XAD-7 Suggests that polar interactions of the EGDM ester functional groups with the protein play a significant role in enzyme denaturation.

}, issn = {0743-7463}, doi = {10.1021/la904114u}, author = {Lahari, Challa and Jasti, Lakshmi Swarnalatha and Fadnavis, Nitin W. and Sontakke, Kalpana and Ingavle, Ganesh C. and Deokar, Sarika Babasaheb and Ponrathnam, Surendra} } @article { ISI:000275769700022, title = {Crystal structure, NMR and theoretical investigations on 2-(o-hydroxy-anilino)-1,4-napthoquinone}, journal = {Journal of Molecular Structure}, volume = {966}, number = {1-3}, year = {2010}, month = {MAR}, pages = {144-151}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Crystal structure, (1)H NMR and cyclic voltammetric investigations of 2-(o-hydroxy-anilino)-1,4-napthoquinone (HAN), resulting from coupling of aminophenol with 2-hydroxy-1,4-napthoquinone, have been carried out. X-ray structure reveals that the HAN ligand crystallizes in orthorhombic space group Pca2(1) with Z = 4. forming a chain via inter-molecular O2 center dot center dot center dot H1A-O1 and C15-H15 center dot center dot center dot O3 interactions. Both (1)H NMR and cyclic voltammetry experiments suggest the titled ligand is associated and exists as dinner in d(6)-DMSO while the monomer has been predicted in CDCl(3) solution. Density functional calculations can be utilized to gauge the strength of hydrogen-bonded interactions from the (1)H chemical shifts in the NMR spectra. Self-consistent reaction field (SCRF) calculations further support the inferences drawn from cyclic voltammetry experiments. (C) 2009 Elsevier B.V. All rights reserved.

}, keywords = {(1)H NMR, cyclic voltammetry, Density functional, hydrogen bonding, Napthoquinone}, issn = {0022-2860}, doi = {10.1016/j.molstruc.2009.12.029}, author = {Feizi, Nourollah and Pinjari, Rahul V. and Gejji, Shridhar P. and Sayyed, Fareed B. and Gonnade, Rajesh G. and Rane, Sandhya Y.} } @article { ISI:000277834300107, title = {Field dependence of the magnetocaloric effect in core-shell nanoparticles}, journal = {Journal of Applied Physics}, volume = {107}, number = {9}, year = {2010}, note = {11th Joint MMM-Intermag Conference, Washington, DC, JAN 18-22, 2010}, month = {MAY}, pages = {09A902}, publisher = {AMER INST PHYSICS}, address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA}, abstract = {

The field dependence of the magnetic entropy change peak at the low temperature surface spin freezing transition in chemically synthesized, monodispersed Co, Co-Ag, and Ni-Ag core-shell nanoparticles is studied, with the aim of gaining insight into the critical exponents of this transition. It is evidenced that although the magnitude of the peak entropy change and position of the peak can be tuned by changing the composition and nature (metallic or organic) of the shell and surfactant layers, the characteristics of the spin freezing transition are not altered. The field dependence of the refrigerant capacity also confirms this finding. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3335514]

}, issn = {0021-8979}, doi = {10.1063/1.3335514}, author = {Franco, V. and Conde, A. and Sidhaye, Deepti and Bhagavatula L. V. Prasad and Poddar, P. and Srinath, S. and Phan, M. H. and Srikanth, H.} } @article { ISI:000208189304130, title = {Glycerine to renewable amino alcohol: reaction mechanism and kinetics of the catalytic reductive amination of hydroxyacetone}, journal = {Abstracts of Papers of the American Chemical Society}, volume = {239}, year = {2010}, month = {MAR}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, issn = {0065-7727}, author = {Arredondo, Victor M. and Gibson, Michael S. and Fairweather, Neil T. and Daniels, Angella C. and Kreuzer, David P. and Jaganathan, Rengaswamy} } @article { ISI:000278725100023, title = {Renewable H-2 from glycerol steam reforming: effect of La2O3 and CeO2 addition to Pt/Al2O3 catalysts.}, journal = {Chemsuschem}, volume = {3}, number = {5}, year = {2010}, month = {MAY}, pages = {619-628}, publisher = {WILEY-BLACKWELL}, address = {COMMERCE PLACE, 350 MAIN ST, MALDEN 02148, MA USA}, abstract = {

Glycerol is the main byproduct of biodiesel production and its increased production volume derives from the increasing demand for biofuels. The conversion of glycerol to hydrogen-rich mixtures presents an attractive route towards sustainable biodiesel production. Here we explored the use of Pt/Al2O3-based catalysts for the catalytic steam reforming of glycerol, evidencing the influence of La2O3 and CeO2 doping on the catalyst activity and selectivity. The addition of the latter metal oxides to a Pt/Al2O3 catalyst is found to significantly improve the glycerol steam reforming, with high H-2 and CO2 selectivities. A good catalytic stability is achieved for the Pt/La2O3/Al2O3 system working at 350 degrees C, while the Pt/CeO2/Al2O3 catalyst sharply deactivates after 20 h under similar conditions. Studies carried out on fresh and exhausted catalysts reveal that both systems maintain high surface areas and high Pt dispersions. Therefore, the observed catalyst deactivation can be attributed to coke deposition on the active sites throughout the catalytic process and only marginally to Pt nanoparticle sintering. This work suggests that an appropriate support composition is mandatory for preparing high-performance Pt-based catalysts for the sustainable conversion of glycerol into syngas.

}, keywords = {biofuels, Glycerol, heterogeneous catalysis, platinum, supported catalysts}, issn = {1864-5631}, doi = {10.1002/cssc.200900243}, author = {Montini, Tiziano and Singh, Rakesh and Das, Piyali and Lorenzut, Barbara and Bertero, Nicolas and Riello, Pietro and Benedetti, Alvise and Giambastiani, Giuliano and Bianchini, Claudio and Zinoviev, Sergey and Miertus, Stanislav and Fornasiero, Paolo} } @article { ISI:000281347500022, title = {Surface texture and specific adsorption sites of sol-gel synthesized anatase TiO2 nanoparticles}, journal = {Materials Research Bulletin}, volume = {45}, number = {10}, year = {2010}, month = {OCT}, pages = {1470-1475}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

The surface properties of sot-gel synthesized anatase titania (TiO2) nanoparticles are probed by sorptiometry, infrared absorption spectroscopy, UV-vis diffuse reflectance spectroscopy and high resolution transmission electron microscopy. The results reveal strong correlations of the surface area, porosity, pyridine adsorption capacity and strength, and catalytic methylbutynol decomposition activity. (C) 2010 Elsevier Ltd. All rights reserved.

}, keywords = {Catalytic properties, Nanostructures, Oxides, Sol-gel chemistry, X-ray diffraction}, issn = {0025-5408}, doi = {10.1016/j.materresbull.2010.06.026}, author = {Zaki, Mohamed I. and Mekhemer, Gamal A. H. and Fouad, Nasr E. and Jagadale, Tushar C. and Ogale, Satishchandra B.} } @article {42745, title = {Catalytic dehydroaromatization of n-alkanes by pincer-ligated iridium complexes}, journal = {Nature Chemistry}, volume = {3}, year = {2011}, month = {DEC}, pages = {167{\textendash}171}, abstract = {

Aromatic hydrocarbons are among the most important building blocks in the chemical industry. Benzene, toluene and xylenes are obtained from the high temperature thermolysis of alkanes. Higher alkylaromatics are generally derived from arene{\textendash}olefin coupling, which gives branched products{\textemdash}that is, secondary alkyl arenes{\textemdash}with olefins higher than ethylene. The dehydrogenation of acyclic alkanes to give alkylaromatics can be achieved using heterogeneous catalysts at high temperatures, but with low yields and low selectivity. We present here the first catalytic conversion of n-alkanes to alkylaromatics using homogeneous or molecular catalysts{\textemdash}specifically {\textquoteleft}pincer{\textquoteright}-ligated iridium complexes{\textemdash}and olefinic hydrogen acceptors. For example, the reaction of n-octane affords up to 86\% yield of aromatic product, primarily o-xylene and secondarily ethylbenzene. In the case of n-decane and n-dodecane, the resulting alkylarenes are exclusively unbranched (that is, n-alkyl-substituted), with selectivity for the corresponding o-(n-alkyl)toluene.

}, doi = {10.1038/nchem.946}, author = {Ahuja, Ritu and Punji, Benudhar and Findlater, Michael and Supplee, Carolyn and Schinski, William and Brookhart, Maurice and Goldman, Alan S.} } @article {43255, title = {Comparative genomics of the pathogenic ciliate Ichthyophthirius multifiliis, its free-living relatives and a host species provide insights into adoption of a parasitic lifestyle and prospects for disease control}, journal = {Genome Biology}, volume = {12}, year = {2011}, month = {OCT}, pages = {Article Number: R100}, abstract = {Background: Ichthyophthirius multifiliis, commonly known as Ich, is a highly pathogenic ciliate responsible for {\textquoteright}white spot{\textquoteright}, a disease causing significant economic losses to the global aquaculture industry. Options for disease control are extremely limited, and Ich{\textquoteright}s obligate parasitic lifestyle makes experimental studies challenging. Unlike most well-studied protozoan parasites, Ich belongs to a phylum composed primarily of free-living members. Indeed, it is closely related to the model organism Tetrahymena thermophila. Genomic studies represent a promising strategy to reduce the impact of this disease and to understand the evolutionary transition to parasitism. Results: We report the sequencing, assembly and annotation of the Ich macronuclear genome. Compared with its free-living relative T. thermophila, the Ich genome is reduced approximately two-fold in length and gene density and three-fold in gene content. We analyzed in detail several gene classes with diverse functions in behavior, cellular function and host immunogenicity, including protein kinases, membrane transporters, proteases, surface antigens and cytoskeletal components and regulators. We also mapped by orthology Ich{\textquoteright}s metabolic pathways in comparison with other ciliates and a potential host organism, the zebrafish Danio rerio. Conclusions: Knowledge of the complete protein-coding and metabolic potential of Ich opens avenues for rational testing of therapeutic drugs that target functions essential to this parasite but not to its fish hosts. Also, a catalog of surface protein-encoding genes will facilitate development of more effective vaccines. The potential to use T. thermophila as a surrogate model offers promise toward controlling {\textquoteright}white spot{\textquoteright} disease and understanding the adaptation to a parasitic lifestyle.}, doi = {10.1186/gb-2011-12-10-r100}, author = {Coyne, Robert S. and Hannick, Linda and Shanmugam, Dhanasekaran and Hostetler, Jessica B. and Brami, Daniel and Joardar, Vinita S. and Johnson, Justin and Radune, Diana and Singh, Irtisha and Badger, Jonathan H. and Kumar, Ujjwal and Saier, Milton and Wang, Yufeng and Cai, Hong and Gu, Jianying and Mather, Michael W. and Vaidya, Akhil B. and Wilkes, David E. and Rajagopalan, Vidyalakshmi and Asai, David J. and Pearson, Chad G. and Findly, Robert C. and Dickerson, Harry W. and Wu, Martin and Martens, Cindy and Van de Peer, Yves and Roos, David S. and Cassidy-Hanley, Donna M. and Clark, Theodore G.} } @article { ISI:000293518300007, title = {From graphite oxide to highly water dispersible functionalized graphene by single step plant extract-induced deoxygenation}, journal = {Green Chemistry}, volume = {13}, number = {8}, year = {2011}, month = {JUL}, pages = {1990-1996}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

We report a single step facile synthesis of highly water dispersible functionalized graphene nanosheets by plant extract-induced deoxygenation of graphite oxide (GO). The results of various characterizations reveal that the properties of such plant extract-converted graphene nanosheets (PCGN) are comparable to chemically converted graphene nanosheets (CCG). These results open a green route to the emerging graphene-based technologies.

}, issn = {1463-9262}, doi = {10.1039/c1gc15393e}, author = {Mhamane, Dattakumar and Ramadan, Wegdan and Fawzy, Manal and Rana, Abhimanyu and Dubey, Megha and Rode, Chandrashekhar and Lefez, Benoit and Hannoyer, Beatrice and Ogale, Satishchandra} } @article {42716, title = {New CNN-type ruthenium pincer NHC complexes. synthesis and catalytic activity. mild, efficient hydrogenation of esters}, journal = {Organometallics}, volume = {30}, year = {2011}, month = {JUN}, pages = {3826{\textendash}3833}, abstract = {

New pincer ruthenium complexes (2{\textendash}6) based on the new bipyridine-NHC ligand 1 were prepared and studied, resulting in an efficient catalytic hydrogenation of esters to the corresponding alcohols under mild conditions. Reaction of the ligand 1 with RuH(Cl)CO(PPh3)3, followed by reaction with one equivalent of the base KHMDS, gave the mixed phosphine-NHC complex 2, incorporating a C{\textendash}H-activated bipyridine ligand. Complex 2 has an octahedral structure containing two phosphorus atoms trans to each other, a hydride trans to the NHC ligand, and CO trans to the C{\textendash}H-activated carbon of the bipyridine ligand. Using the precursor complex Ru(p-cymene)Cl2(CO), reaction with 1 followed by treatment of the intermediate product with one equivalent of KHMDS resulted in formation of the dichloride pincer complexes 3a and 3b, which are in equilibrium, as indicated by variable-temperature 1H NMR. Complex 3a is an octahedral, neutral, and symmetric complex with the CO ligand positioned trans to the central pyridine group of the pincer ligand and the two chlorides trans to each other, as indicated by single-crystal X-ray diffraction. Complex 3b is cationic, with an outer-sphere chloride. Reaction of the NHC ligand 1 with LiHMDS at low temperature followed by addition of RuH(Cl)CO(PPh3)3 resulted in the mixed phosphine-NHC complex 4, which has an octahedral structure containing phosphorus trans to the hydride, a CO trans to the NHC ligand, and an outer-sphere chloride. Chloride substitution by BArF{\textendash} gave the X-ray-characterized complex 5. Deprotonation of complex 4 with KHMDS resulted in formation of the dearomatized complex 6. The in situ prepared 6 (from complex 4 and an equivalent of base) is among the best catalysts known for the hydrogenation of nonactivated esters to the corresponding alcohols under mild conditions.

}, doi = {10.1021/om200367j}, author = {Fogler, Eran and Balaraman, Ekambaram and Ben-David, Yehoshoa and Leitus, Gregory and Shimon, Linda J. W. and Milstein, David} } @article { ISI:000288386600095, title = {Probing the furanose conformation in the 2 {\textquoteleft}-5 {\textquoteleft} strand of isoDNA:RNA duplexes by freezing the nucleoside conformations}, journal = {Chemical Communications}, volume = {47}, number = {13}, year = {2011}, month = {FEB}, pages = {4007-4009}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Sugar conformations in the isoDNA strand of isoDNA : RNA duplexes are preferred S-type locked/frozen in contrast to N-type locked conformations preferred in DNA: RNA duplexes.

}, issn = {1359-7345}, doi = {10.1039/c0cc05402j}, author = {Erande, Namrata D. and Gunjal, Anita D. and Fernandes, Moneesha and Kumar, Vaijayanti A.} } @article {42451, title = {Synthesis and application of a chiral diborate}, journal = {Journal of Organic Chemistry}, volume = {76}, year = {2011}, month = {MAR}, pages = {2324{\textendash}2327}, abstract = {

A chiral diborate with different counterions is reported whose structure was unambiguously confirmed by X-ray analysis. This chiral dianion was used in the resolution of trans-1,2-diamines and also as a chiral shift reagent for NMR analysis of triphenylphosphonium salts.

}, doi = {10.1021/jo102559s}, author = {Loewer, Yvonne and Weiss, Christine and Biju, Akkattu T. and Frohlich, Roland and Glorius, Frank} } @article { ISI:000294586400026, title = {TiO2 nanoparticle size dependence of porosity, adsorption and catalytic activity}, journal = {Colloids and Surfaces A-Physicochemical and Engineering Aspects}, volume = {385}, number = {1-3}, year = {2011}, month = {JUN}, pages = {195-200}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

The issue of size-sensitivity of the surface properties of anatase TiO2 is addressed by examining three samples synthesized by aqueous sol-gel method having different particle sizes on the nanoscale (8-19 nm). A number of characterization methods, namely, X-ray powder diffractometry, infrared spectroscopy, UV-vis diffuse reflectance spectroscopy, sorptiometry and electron microscopy are employed. The data obtained reveal interrelated dependencies of the surface area, porosity, nitrogen and pyridine adsorption capacity and strength, and catalytic methylbutynol decomposition activity on the size of titania nanoparticles. Pertinent size-dependent bulk properties are also revealed and used to account for the changes conceded by the surface properties. Accordingly, going from 19 to 8-nm sized titania particles has been found to stabilize the anatase structure, weaken the surface acidity, and blueshift the UV absorption edge of titania. (C) 2011 Elsevier B.V. All rights reserved.

}, keywords = {Catalytic methylbutynol decomposition activity, Nano-titania, Particle size dependencies, Pyridine sorptiometry, Surface texture}, issn = {0927-7757}, doi = {10.1016/j.colsurfa.2011.06.010}, author = {Zaki, Mohamed I. and Fouad, Nasr E. and Mekhemer, Gamal A. H. and Jagadale, Tushar C. and Ogale, Satishchandra B.} } @article { ISI:000298518600028, title = {Adsorption induced enzyme denaturation: the role of protein surface in adsorption induced protein denaturation on allyl glycidyl ether (AGE)-ethylene glycol dimethacrylate (EGDM) copolymers}, journal = {Colloids and Surfaces B-Biointerfaces}, volume = {90}, year = {2012}, month = {FEB}, pages = {184-190}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

The effects of protein size on adsorption and adsorption-induced denaturation of proteins on copolymers of allyl glycidyl ether (AGE)-ethylene glycol dimethacrylate (EGDM) have been studied. Different responses were observed for the amount of protein adsorbed and denatured on the polymer surface for different proteins (trypsin, alchol dehydrogenase from baker{\textquoteright}s yeast (YADH), glucose dehydrogenase (GDH) from Gluconobacter cerinus, and alkaline phosphates from calf intestinal mucosa (CIAP). Protein adsorption on the copolymer with 25\% crosslink density (AGE-25) was dependent not only on the size of the protein but also on the presence of glycoside residues on the protein surface. Adsorption and denaturation of proteins follows the order YADH \> trypsin \> GDH \>\> CIAP although the molecular weights of the proteins follow the order YADH \> CIAP \> GDH \> trypsin. The lack of correlation between amount of adsorbed protein and its molecular weight was due to the presence of glycoside residues on CIAP and GDH which protect the enzyme surface from denaturation. Enzyme stabilities in aqueous solutions of 1-cyclohexyl-2-pyrrolidinone (CHP) correlate well with the trend in denaturation by the copolymer, strongly suggesting that hydrophobic interactions play a major role in protein binding and the mechanism of protein denaturation is similar to that for water-miscible organic solvents. (C) 2011 Elsevier B.V. All rights reserved.

}, keywords = {1-Cyclohexyl-2-pyrrolidinone, Adsorption, Alcohol dehydrogenase, Alkaline phosphatase, allyl glycidyl ether, Denaturation, ethylene glycol dimethacrylate, Glucose dehydrogenase, Trypsin}, issn = {0927-7765}, doi = {10.1016/j.colsurfb.2011.10.022}, author = {Thudi, Lahari and Jasti, Lakshmi Swarnalatha and Swarnalatha, Y. and Fadnavis, Nitin W. and Mulani, Khudbudin Baban and Deokar, Sarika Babasaheb and Ponrathnam, Surendra} } @article { ISI:000312061000043, title = {Ce-Ni mixed oxide as efficient catalyst for H-2 production and nanofibrous carbon material from ethanol in the presence of water}, journal = {RSC Advances}, volume = {2}, number = {25}, year = {2012}, month = {AUG}, pages = {9626-9634}, publisher = {ROYAL SOC CHEMISTRY}, type = {Article}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Hydrogen production from ethanol steam reforming (H2O/C2H5OH = 3) was studied over Ce-Ni based catalysts issued from different preparation methods (co-precipitation (CP), impregnation (IMP) and incipient wetness impregnation (IWI)). Catalysts prepared by the CP method exhibit higher activity and much better stability compared to the other two types of catalysts. The Ni1CeOY-CP catalyst is able to completely convert ethanol at 450 degrees C to H-2, CO2 and CH4 (almost no CO is observed), with a H-2 yield of 3 moles of hydrogen produced per mole of ethanol converted. A very high H-2 yield of 4.6 mol mol(EtOH)(-1) is achieved over the Ni1CeOY-CP mixed oxide at 650 degrees C. Correlations between the preparation method, catalytic activity and stability, and type of carbon deposition are discussed. The CP method forms very active small sized NiO (15 nm) and CeO2 (4 nm) nanoparticles, leading to the formation of a lower amount of carbon deposition in the form of nanofibrous carbon materials, the size of which depends on the Ni related nanoparticles. For CP catalysts, the graphitic filaments obtained correspond to carbon nanofibers (CNFs) and carbon nanotubes (CNTs) with a much smaller and homogenous size compared to the filamentous carbon formed over the catalysts issued from the other preparation methods, in relation to the active particles size. The catalytic stability is attributed to the type of carbon formed.

}, issn = {2046-2069}, doi = {10.1039/c2ra21701e}, author = {Fang, Wenhao and Pirez, Cyril and Capron, Mickael and Paul, Sebastien and Raja, Thirumalaiswamy and Dhepe, Paresh Laxmikant and Dumeignil, Franck and Jalowiecki-Duhamel, Louise} } @article { ISI:000310005700032, title = {Comparing the interactions of DNA, polyamide (PNA) and polycarbamate nucleic acid (PCNA) oligomers with graphene oxide (GO)}, journal = {Physical Chemistry Chemical Physics}, volume = {14}, number = {43}, year = {2012}, month = {SEP}, pages = {15003-15006}, publisher = {ROYAL SOC CHEMISTRY}, type = {Article}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

The fluorescently labelled short octameric oligothymine sequences of DNA, PNA and PCNA were used in fluorescence quenching studies in conjunction with dispersed graphene oxide. The measurable restoration of their fluorescence by complementary oligodeoxyadenylate was compared. This is the first study aimed at replacing the natural DNA probes with synthetic DNA mimics that show excellent properties in terms of formation of very strong duplexes with cDNA in addition to their stability towards proteases and nucleases.

}, issn = {1463-9076}, doi = {10.1039/c2cp42770b}, author = {Kotikam, Venubabu and Fernandes, Moneesha and Kumar, Vaijayanti Anil} } @article {42713, title = {Efficient hydrogenation of biomass derived cyclic di-esters to 1,2-diols}, journal = {Chemical Communications}, volume = {48}, year = {2012}, month = {OCT}, pages = {1111-1113}, abstract = {

The unprecedented homogeneous hydrogenation of cyclic di-esters, in particular biomass-derived glycolide and lactide, to the corresponding 1,2-diols is catalyzed by Ru(II) PNN (1) and Ru(II) CNN (2) pincer complexes under mild hydrogen pressure and (in the case of 1) neutral conditions. No racemization was observed when a chiral di-ester was used.

}, doi = {10.1039/C1CC15778G }, author = {Balaraman, Ekambaram and Fogler, Eran and Milstein, David} } @article { ISI:000297609900010, title = {Enzyme immobilization on epoxy supports in reverse micellar media: prevention of enzyme denaturation}, journal = {Journal of Molecular Catalysis B-Enzymatic}, volume = {74}, number = {1-2}, year = {2012}, month = {JAN}, pages = {54-62}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Immobilization of enzymes such as alpha-chymotrypsin (EC 3.4.21.1), yeast alcohol dehydrogenase (YADH) from Saccharomyces cerevisiae (EC 1.1.1.1) and glucose dehydrogenase (GDH) from Gluconobacter cerinus (EC 1.1.1.119) has been carried out. Copolymers of allyl glycidyl ether (AGE) crosslinked with 25\% ethylene glycol dimethacrylate (EGDM) (25 mg, dry wt) were contacted with the enzymes solubilized in reverse micellar media (0.5-5 mg/mL)(overall) of sodium bis(2-ethylhexyl) sulfosuccinate (AOT) salt in isooctane, and cetyl trimethylammonium bromide (CTAB) in chloroform-isooctane (50:50, v/v). Although the enzymes are readily denatured (\>90\%) after adsorption on the copolymer in aqueous buffers, no such adsorption-induced denaturation takes place in reverse micelles. alpha-Chymotrypsin is remarkably stable in AOT reverse micelles when 0.025 M citrate buffer of pH 9.0 containing 2 mM CaCl2 is used in the water pools instead of Tris-HCl buffer of pH 8.5. It was possible to achieve enzyme concentration of 5 mg/mL in 0.3 M AOT at molar ratio of water to surfactant, (W-0), 30 and to obtain alpha-chymotrypsin loading of 20 mg/g of copolymer. The recovered enzyme solution can be reused with a fresh batch of polymer after supplementing the depleted solution. The immobilized enzyme exhibits excellent stability in aqueous buffers at room temperature and can be recycled several times. YADH is stable in both AOT and CTAB reverse micelles while GDH is stable only in CTAB reverse micelles containing 0.05 M Tris-HCI buffer of pH 8.5. Interestingly, the combination of YADH (2.5 mg/g) and GDH (0.5 mg/g) co-immobilized on the copolymer using CTAB-chloroform-isooctane system can be used for regeneration and recycle of NADPH at least 50 times as exemplified by complete reduction of a prochiral ketoester, ethyl 4-phenyl-2,4-dioxobutyrate (10 mM) to ethyl (R)-2-hydroxy-4-phenylbutyrate (HPB ester) using NADPH (0.2 mM). (C) 2011 Elsevier B.V. All rights reserved.

}, keywords = {allyl glycidyl ether, alpha-Chymotrypsin, ethylene glycol dimethacrylate, Glucose dehydrogenase, Reverse micelles, Yeast alcohol dehydrogenase}, issn = {1381-1177}, doi = {10.1016/j.molcatb.2011.08.014}, author = {Thudi, Lahari and Jasti, Lakshmi Swarnalatha and Swarnalatha, Yalangi and Fadnavis, Nitin W. and Mulani, Khudbudin Baban and Deokar, Sarika Babasaheb and Ponrathnam, Surendra} } @article { ISI:000303362900001, title = {Highly efficient (R-X-R)-type carbamates as molecular transporters for cellular delivery}, journal = {Journal of the American Chemical Society}, volume = {134}, number = {17}, year = {2012}, month = {MAY}, pages = {7196-7199}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

The (R-X-R) motif-containing arginine-rich peptides are among the most effective cell-penetrating peptides. The replacement of amide linkages in the (R-X-R) motif by carbamate linkages as in (r-ahx-r)(4) or (r-ahx-r-r-apr-r)(2) increases the efficacy of such oligomers several-fold. Internalization of these oligomers in mammalian cell lines occurs by an energy-independent process. These oligomers show efficient delivery of biologically active plasmid DNA into CHO-K1 cells.

}, issn = {0002-7863}, doi = {10.1021/ja210026m}, author = {Patil, Kiran M. and Naik, Rangeetha J. and Rajpal and Fernandes, Moneesha and Ganguli, Munia and Kumar, Vaijayanti A.} } @article { ISI:000309885500028, title = {Strong metal-metal coupling in mixed-valent intermediates [Cl(L)Ru(mu-tppz)Ru(L)Cl](+), L = beta-diketonato ligands, tppz=2,3,5,6-tetrakis(2-pyridyl)pyrazine}, journal = {Dalton Transactions}, volume = {41}, number = {43}, year = {2012}, month = {SEP}, pages = {13429-13440}, publisher = {ROYAL SOC CHEMISTRY}, type = {Article}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Five diruthenium(II) complexes [Cl(L)Ru(mu-tppz)Ru(L)Cl](1-5) containing differently substituted beta-diketonato derivatives (1: L = 2,4-pentanedionato; 2: L = 3,5-heptanedionato; 3: L = 2,2,6,6-tetramethyl-3,5-heptanedionato; 4: L = 3-methyl-2,4-pentanedionato; 5: L = 3-ethyl-2,4-pentanedionato) as ancillary ligands (L) were synthesized and studied by spectroelectrochemistry (UV-Vis-NIR, electron paramagnetic resonance (EPR)). X-ray structural characterisation revealed anti (1, 2, 5) or syn (3) configuration as well as non-planarity of the bis-tridentate tppz bridge and strong d pi(Ru-II) -\> pi*(pyrazine, tppz) back-bonding. The widely separated one-electron oxidation steps, (RuRuII)-Ru-II/(RuRuIII)-Ru-II and (RuRuIII)-Ru-II/(RuRuIII)-Ru-III, result in large comproportionation constants (K-c) of \>= 10(10) for the mixed-valent intermediates. The syn-configurated 3(n) exhibits a particularly high K-c of 10(12) for n = 1+, accompanied by density functional theory (DFT)-calculated minimum Ru-N bond lengths for this (RuRuIII)-Ru-II intermediate. The electrogenerated mixed-valent states 1(+)-5(+) exhibit anisotropic EPR spectra at 110 K with average values \< g \> of 2.304-2.234 and g anisotropies Delta g = g(1)-g(3) of 0.82-0.99. Metal-to-metal charge transfer (MMCT) absorptions occur for 1(+)-5(+) in the NIR region at 1660 nm-1750 nm (epsilon approximate to 2700 dm(3) mol(-1) cm(-1), Delta nu(1/2) approximate to 1800 cm(-1)). DFT calculations of 1(+) and 3(+) yield comparable Mulliken spin densities of about 0.60 for the metal ions, corresponding to valence-delocalised situations (Ru-2.5)(2). Rather large spin densities of about -0.4 were calculated for the tppz bridges in 1(+) and 3(+). The calculated electronic interaction values (V-AB) for 1(+)-5(+) are about 3000 cm(-1), comparable to that for the Creutz-Taube ion at 3185 cm(-1). The DFT calculations predict that the (RuRuIII)-Ru-III forms in 12(+)-52(+) prefer a triplet (S = 1) ground state with Delta E (S = 0 - S = 1) similar to 5000 cm(-1). One-electron reduction takes place at the tppz bridge which results in species [Cl(L)Ru-II(mu-tppz(.-)) Ru-II(L)Cl](-) (1(.-)-3(.-), 5(.-)) which exhibit free radical-type EPR signals and NIR transitions typical of the tppz radical anion. The system 4(n) is distinguished by lability of the Ru-Cl bonds.

}, issn = {1477-9226}, doi = {10.1039/c2dt31763j}, author = {Kundu, Tanaya and Schweinfurth, David and Sarkar, Biprajit and Mondal, Tapan Kumar and Fiedler, Jan and Mobin, Shaikh M. and Puranik, Vedavati G. and Kaim, Wolfgang and Lahiri, Goutam Kumar} } @article { ISI:000321965300043, title = {Biosynthesis of antinutritional alkaloids in solanaceous crops is mediated by clustered genes}, journal = {Science}, volume = {341}, number = {6142}, year = {2013}, month = {JUL}, pages = {175-179}, publisher = {AMER ASSOC ADVANCEMENT SCIENCE}, address = {1200 NEW YORK AVE, NW, WASHINGTON, DC 20005 USA}, abstract = {

Steroidal glycoalkaloids (SGAs) such as alpha-solanine found in solanaceous food plants-as, for example, potato-are antinutritional factors for humans. Comparative coexpression analysis between tomato and potato coupled with chemical profiling revealed an array of 10 genes that partake in SGA biosynthesis. We discovered that six of them exist as a cluster on chromosome 7, whereas an additional two are adjacent in a duplicated genomic region on chromosome 12. Following systematic functional analysis, we suggest a revised SGA biosynthetic pathway starting from cholesterol up to the tetrasaccharide moiety linked to the tomato SGA aglycone. Silencing GLYCOALKALOID METABOLISM 4 prevented accumulation of SGAs in potato tubers and tomato fruit. This may provide a means for removal of unsafe, antinutritional substances present in these widely used food crops.

}, issn = {0036-8075}, doi = {10.1126/science.1240230}, author = {Itkin, M. and Heinig, U. and Tzfadia, O. and Bhide, Amey J. and Shinde, B. and Cardenas, Pablo D. and Bocobza, S. E. and Unger, T. and Malitsky, Sergey and Finkers, R. and Tikunov, Y. and Bovy, A. and Chikate, Y. and Singh, P. and Rogachev, I. and Beekwilder, J. and Giri, Ashok P. and Aharoni, Asaph} } @article { ISI:000319275700021, title = {Copolymerization of ethylene with unsaturated alcohols and methylmethacrylate using a silylated alpha-diimine nickel catalyst: molecular modeling and photodegradation studies}, journal = {Journal of Applied Polymer Science}, volume = {129}, number = {4}, year = {2013}, month = {AUG}, pages = {1820-1832}, publisher = {WILEY-BLACKWELL}, address = {111 RIVER ST, HOBOKEN 07030-5774, NJ USA}, abstract = {

In this article, the experimental results obtained in the copolymerization of ethylene with polar monomers using a silylated -diimine nickel catalyst are described and compared with those obtained with a non-silylate similar one. The results show that the introduction of a siliyl group in the para-position of the imine moiety turns the catalyst less sensitive toward polar functionalities. However, the reactivity observed in copolymerization reactions was found to be reduced both the global polymerization and incorporation rates. Molecular modeling calculation allowed us to understand both the preferred insertion mode and the intermediate product structures for E/MMA copolymerization. Photodegradation studies showed that the presence of polar groups in the copolymers increases their rate of oxidation and turn them more easily degradable. The stabilization performed by Tinuvin 770 showed that for long-exposure times, it is not very effective regardless it is only mixed or grafted to the copolymer. (c) 2012 Wiley Periodicals, Inc.

}, keywords = {ageing, copolymers, Degradation, grafting}, issn = {0021-8995}, doi = {10.1002/app.38889}, author = {Matos, Ines and Fernandes, Susete N. and Liu, Hua-Rong and Tevtia, Amit K. and Singh, R. P. and Manda, Lemos and Lemos, Francisco and Marques, Maria M.} } @article { ISI:000317082100007, title = {Effective fragment potential method in Q-CHEM: a guide for users and developers}, journal = {Journal of Computational Chemistry}, volume = {34}, number = {12}, year = {2013}, month = {MAY}, pages = {1060-1070}, publisher = {WILEY-BLACKWELL}, address = {111 RIVER ST, HOBOKEN 07030-5774, NJ USA}, abstract = {

A detailed description of the implementation of the effective fragment potential (EFP) method in the Q-CHEM electronic structure package is presented. The Q-CHEM implementation interfaces EFP with standard quantum mechanical (QM) methods such as HartreeFock, density functional theory, perturbation theory, and coupled-cluster methods, as well as with methods for electronically excited and open-shell species, for example, configuration interaction, time-dependent density functional theory, and equation-of-motion coupled-cluster models. In addition to the QM/EFP functionality, a fragment-only feature is also available (when the system is described by effective fragments only). To aid further developments of the EFP methodology, a detailed description of the C++ classes and EFP module{\textquoteright}s workflow is presented. The EFP input structure and EFP job options are described. To assist setting up and performing EFP calculations, a collection of Perl service scripts is provided. The precomputed EFP parameters for standard fragments such as common solvents are stored in Q-CHEM{\textquoteright}s auxiliary library; they can be easily invoked, similar to specifying standard basis sets. The instructions for generating user-defined EFP parameters are given. Fragments positions can be specified by their center of mass coordinates and Euler angles. The interface with the IQMOL and WEBMO software is also described. (c) 2013 Wiley Periodicals, Inc.

}, keywords = {effective fragment potential, EFP library, hybrid QM, IQMOL, MM, modular code, nonempirical force field, Q-CHEM, WEBMO}, issn = {0192-8651}, doi = {10.1002/jcc.23223}, author = {Ghosh, Debashree and Kosenkov, Dmytro and Vanovschi, Vitalii and Flick, Joanna and Kaliman, Ilya and Shao, Yihan and Gilbert, Andrew T. B. and Krylov, Anna I. and Slipchenko, Lyudmila V.} } @article { ISI:000313165500067, title = {Functional characterization, homology modeling and docking studies of beta-glucosidase responsible for bioactivation of cyanogenic hydroxynitrile glucosides from Leucaena leucocephala (subabul)}, journal = {Molecular Biology Reports}, volume = {40}, number = {2}, year = {2013}, month = {FEB}, pages = {1351-1363}, publisher = {SPRINGER}, address = {VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS}, abstract = {

Glycosyl hydrolase family 1 beta-glucosidases are important enzymes that serve many diverse functions in plants including defense, whereby hydrolyzing the defensive compounds such as hydroxynitrile glucosides. A hydroxynitrile glucoside cleaving beta-glucosidase gene (Llbglu1) was isolated from Leucaena leucocephala, cloned into pET-28a (+) and expressed in E. coli BL21 (DE3) cells. The recombinant enzyme was purified by Ni-NTA affinity chromatography. The optimal temperature and pH for this beta-glucosidase were found to be 45 A degrees C and 4.8, respectively. The purified Llbglu1 enzyme hydrolyzed the synthetic glycosides, pNPGlucoside (pNPGlc) and pNPGalactoside (pNPGal). Also, the enzyme hydrolyzed amygdalin, a hydroxynitrile glycoside and a few of the tested flavonoid and isoflavonoid glucosides. The kinetic parameters K (m) and V (max) were found to be 38.59 mu M and 0.8237 mu M/mg/min for pNPGlc, whereas for pNPGal the values were observed as 1845 mu M and 0.1037 mu M/mg/min. In the present study, a three dimensional (3D) model of the Llbglu1 was built by MODELLER software to find out the substrate binding sites and the quality of the model was examined using the program PROCHEK. Docking studies indicated that conserved active site residues are Glu 199, Glu 413, His 153, Asn 198, Val 270, Asn 340, and Trp 462. Docking of rhodiocyanoside A with the modeled Llbglu1 resulted in a binding with free energy change (Delta G) of -5.52 kcal/mol on which basis rhodiocyanoside A could be considered as a potential substrate.

}, keywords = {Glycosyl hydrolase family 1, homology modeling, Leucaena leucocephala, Molecular docking}, issn = {0301-4851}, doi = {10.1007/s11033-012-2179-6}, author = {Shaik, Noor M. and Misra, Anurag and Singh, Somesh and Fatangare, Amol B. and Ramakumar, Suryanarayanarao and Rawal, Shuban K. and Khan, Bashir Mohammad} } @article {42703, title = {Stepwise metal-ligand cooperation via a reversible aromatization-deconjugation-sequence in ruthenium complexes with a tetradentate phenanthroline-based ligand}, journal = {Chemistry - A European Journal}, volume = {19}, year = {2013}, month = {MAR}, pages = {3407{\textendash}3414}, abstract = {

The synthesis and reactivity of ruthenium complexes containing the tetradentate phenanthroline-based phosphine ligand 2,9-bis((di-tert-butylphosphino)methyl)-1,10-phenanthroline (PPhenP) is described. The hydrido chloro complex [RuHCl(PPhenP)] (2) undergoes facile dearomatization upon deprotonation of the benzylic position, to give [RuH(PPhenP-H)] (4). Addition of dihydrogen to 4 causes rearomatization of the phenanthroline moiety to trans-[Ru(H)2(PPhenP)] (5), followed by hydrogenation of an aromatic heterocycle in the ligand backbone, to give a new dearomatized and deconjugated complex [RuH(PPhenP*-H)] (6). These aromatization/deconjugation steps of the coordinated ligand were demonstrated to be reversible and operative in the dehydrogenation of primary alcohols without the need for a hydrogen acceptor. This aromatization/deconjugation sequence constitutes an unprecedented mode of a stepwise cooperation between the metal center and the coordinated ligand.

}, doi = {10.1002/chem.201204003}, author = {Langer, Robert and Fuchs, Ido and Vogt, Matthias and Balaraman, Ekambaram and Diskin-Posner, Yael and Shimon, Linda J. W. and Ben-David, Yehoshoa and Milstein, David} } @article { ISI:000324679400001, title = {Structure elucidation of beta-cyclodextrin-xylazine complex by a combination of quantitative H-1-H-1 ROESY and molecular dynamics studies}, journal = {Beilstein Journal of Organic Chemistry}, volume = {9}, year = {2013}, month = {SEP}, pages = {1917-1924}, publisher = {BEILSTEIN-INSTITUT}, address = {TRAKEHNER STRASSE 7-9, FRANKFURT AM MAIN, 60487, GERMANY}, abstract = {

The complexation of xylazine with beta-cyclodextrin was studied in aqueous medium. H-1 NMR titrations confirmed the formation of a 1:1 inclusion complex. A ROESY spectrum was recorded with long mixing time which contained TOCSY artifacts. It only confirmed the presence of xylazine aromatic ring in the beta-cyclodextrin cavity. No information regarding the mode of penetration, from the wide or narrow side, could be obtained. We calculated the peak intensity ratio from the inter-proton distances for the most stable conformations obtained by molecular dynamics studies in vacuum. The results show that highly accurate structural information can be deduced efficiently by the combined use of quantitative ROESY and molecular dynamics analysis. On the other hand, a ROESY spectrum with no spin diffusion can only compliment an averaged ensemble conformation obtained by molecular dynamics which is generally considered ambiguous.

}, keywords = {beta-cyclodextrin, inclusion complex, ROESY, simulation studies, xylazine}, issn = {1860-5397}, doi = {10.3762/bjoc.9.226}, author = {Ali, Syed Mashhood and Fatma, Kehkeshan and Dhokale, Snehal A.} } @article { ISI:000312946200007, title = {Synthesis and structural studies of S-type/N-type-locked/frozen nucleoside analogues and their incorporation in RNA-selective, nuclease resistant 2 {\textquoteleft}-5 {\textquoteleft} linked oligonucleotides}, journal = {Organic \& Biomolecular Chemistry}, volume = {11}, number = {5}, year = {2013}, month = {NOV}, pages = {746-757}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

2{\textquoteright}-endo locked or frozen (S-type)/3{\textquoteright}-endo locked or frozen (N-type) nucleoside analogues were synthesized. Conformational analysis based on (3)J(HH) and NOE measurements is presented which is further confirmed by X-ray crystal structural studies. 2{\textquoteright}-5{\textquoteright} isoDNA oligonucleotides (ON) were synthesized using these modified nucleoside analogues and UV-T-m studies of the resultant 2{\textquoteright}-5{\textquoteright} isoDNA : RNA duplexes reflect the site-and sequence-dependent effects and confirm that the S-type sugar conformations were preferred over the N-type sugar geometry in such duplexes.

}, issn = {1477-0520}, doi = {10.1039/c2ob26762d}, author = {Erande, Namrata D. and Gunjal, Anita D. and Fernandes, Moneesha and Gonnade, Rajesh G. and Kumar, Vaijayanti A.} } @article { ISI:000342257000011, title = {Co-immobilized glucose oxidase and beta-galactosidase on bovine serum albumin coated allyl glycidyl ether (AGE)-ethylene glycol dimethacrylate (EGDM) copolymer as a biosensor for lactose determination in milk}, journal = {Enzyme and Microbial Technology}, volume = {64-65}, year = {2014}, month = {OCT}, pages = {67-73}, publisher = {ELSEVIER SCIENCE INC}, type = {Article}, address = {360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA}, abstract = {

Bovine serum albumin (BSA) was adsorbed on allyl glycidyl ether (AGE)-ethylene glycol dimethacrylate (EGDM) copolymer with 25\% crosslink density (AGE-25) at pH 8.0 (16\% w/w). The amino, thiol and carboxylic acid functional groups available on protein coated surface were utilized for covalent immobilization of glucose oxidase and beta-galactosidase, both independently, and in a step-wise manner on the same matrix, with no more than 10\% loss of enzyme activity during immobilization. Glutaraldehyde cross-linking after immobilization provided stable enzyme preparations. The pH-optima of the immobilized enzymes were similar to those for free enzyme but their thermal stability was vastly improved. The co-immobilized enzyme support was used as a biosensor for determination of lactose in milk with excellent reproducibility and reusability. (C) 2014 Elsevier Inc. All rights reserved.

}, keywords = {beta-Galactosidase, Bovine serum albumin, Glucose oxidase, Immobilization, Lactose assay}, issn = {0141-0229}, doi = {10.1016/j.enzmictec.2014.07.005}, author = {Jasti, Lakshmi Swarnalatha and Dola, Sandhya Rani and Fadnavis, Nitin W. and Addepally, Uma and Daniels, Siona and Ponrathnam, Surendra} } @article { ISI:000335706100026, title = {Comparison of polymer induced and solvent induced trypsin denaturation: the role of hydrophobicity}, journal = {Colloids and Surfaces B-Biointerfaces}, volume = {116}, year = {2014}, month = {APR}, pages = {201-205}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Trypsin adsorption from aqueous buffer by various copolymers of allyl glycidyl ether-ethylene glycol dimethacrylate (AGE-EGDM) copolymer with varying crosslink density increases with increasing crosslink density and the effect slowly wears off after reaching a plateau at 50\% crosslink density. The copolymer with 25\% crosslink density was reacted with different amines with alkyl/aryl side chains to obtain a series of copolymers with 1,2-amino alcohol functional groups and varying hydrophobicity. Trypsin binding capacity again increases with hydrophobicity of the reacting amine and a good correlation between logP(octanol) of the amine and protein binding is observed. The bound trypsin is denatured to the extent of 90\% in spite of the presence of hydrophilic hydroxyl and amino groups. The behavior was comparable to that in mixtures of aqueous buffer and water-miscible organic co-solvents where the solvent concentration required to deactivate 50\% of the enzyme (C-50) is dependent on logP(octanol) of the co-solvent. (C) 2014 Elsevier B.V. All rights reserved.

}, keywords = {Adsorption, Denaturation, Hydrophobicity, Polymer, Trypsin}, issn = {0927-7765}, doi = {10.1016/j.colsurfb.2014.01.002}, author = {Jasti, Lakshmi Swarnalatha and Fadnavis, Nitin W. and Addepally, Uma and Daniels, Siona and Deokar, Sarika Babasaheb and Ponrathnam, Surendra} } @article { ISI:000335620500016, title = {Effect of self-assembly on triiodide diffusion in water based polymer gel electrolytes: an application in dye solar cell}, journal = {Journal of Colloid and Interface Science}, volume = {425}, year = {2014}, month = {JUL}, pages = {110-117}, publisher = {ACADEMIC PRESS INC ELSEVIER SCIENCE}, type = {Article}, address = {525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA}, abstract = {

The preparation of ordered polymer gels from the amphiphilic block copolymers, Pluronic (R) F77, P123 and polyethylene glycol in the presence of ionic liquid, iodine and organic additives is presented. At 35\%(w/w) concentration these copolymers (F77 and P123) self-assembled into cubic liquid crystalline phase in aqueous solution and characterized by using SAXS and AFM measurements. The effects of micellar aggregation formed by polymers on the ionic transport and triiodide diffusion have been studied by electro-chemistry and SANS experiments. The ionic migration or triiodide diffusion through these polymer gels is found to be affected by the PEO/PPO content in the polymer backbone. These gels were successfully employed as an electrolyte in a dye sensitized solar cell. A remarkable solar to electricity conversion efficiency and good stability was obtained using Pluronic (R) F77 based gel, which is attributed to its thermoreversible sol to gel transition. (C) 2014 Elsevier Inc. All rights reserved.

}, keywords = {Amphiphilic block copolymer, Dye solar cell, Micellar nanochannels, SANS, SAXS, Self-assembly, Water based gel electrolytes}, issn = {0021-9797}, doi = {10.1016/j.jcis.2014.03.047}, author = {Soni, S. S. and Fadadu, K. B. and Vekariya, R. L. and Debgupta, Joyashish and Patel, K. D. and Gibaud, A. and Aswal, Vinod K.} } @conference { ISI:000352795700066, title = {Enhancement in the field emission behavior of graphene in N-2/O-2 high vacuum ambience}, booktitle = {2014 27th International Vacuum Nanoelectronics Conference (IVNC) }, series = {International Vacuum Nanoelectronics Conference}, year = {2014}, note = {27th International Vacuum Nanoelectronics Conference (IVNC), Engelberg, SWITZERLAND, JUL 06-10, 2014}, month = {JUL}, publisher = {IEEE, 345 E 47th ST, New York, NY 10017 USA}, organization = {IEEE, 345 E 47th ST, New York, NY 10017 USA}, address = {Engelberg, Switzerland}, abstract = {

Herein we report, pressure dependent field emission (FE) behaviour of a few-layer graphene emitter. Gas dependent FE properties have been investigated in ultra high vacuum (UHV), as well as in N-2 and O-2 ambience at base pressure similar to 1x10(-6) torr. Interestingly, the graphene emitter when operated in N-2/O-2 ambience exhibits lower turn-on field and higher emission current density, as compared to the UHV conditions. The emission current stability investigated at preset value of similar to 1 mu A over the period of more than 2 hrs is found better in the N2 ambience and is characterized by fewer fluctuations, in contrast to the behaviour in the O-2 ambience. The observed enhanced electron emission behavior in N-2/O-2 ambience is attributed to modulation of the work function of graphene emitter.

}, keywords = {graphene, Pressure Dependent Field Emission}, isbn = {978-1-4799-5306-6}, issn = {2164-2370}, doi = {10.1109/IVNC.2014.6894791}, author = {Suryawanshi, S. R. and Kolhe, Pankaj S. and Gavhane, D. S. and Patil, S. S. and Chavan, P. G. and More, Mahendra A. and Late, Dattatray J.}, editor = {Tsujino, S. and Gobrecht, J. and Paraliev, M. and Braun, H. H. and Groening, O. and Feurer, T.} } @article { ISI:000328650000032, title = {Functional isoDNA aptamers: modified thrombin binding aptamers with a 2{\textquoteright}-5{\textquoteright}-linked sugarphosphate backbone (isoTBA)}, journal = {Chemical Communications}, volume = {50}, number = {5}, year = {2014}, month = {NOV}, pages = {605-607}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

The regioisomeric 3{\textquoteright}-deoxy-2{\textquoteright}-5{\textquoteright}-linked thrombin binding DNA aptamers (isoTBAs) were chemically synthesized and their ability to form unimolecular anti-parallel G-quadruplexes in the presence of K+ ions was evaluated. These modified sequences retain the function of the native thrombin binding aptamer (TBA), exhibit better stability against exonuclease and are capable of slowing down the process of blood clotting.

}, issn = {1359-7345}, doi = {10.1039/c3cc47569g}, author = {Gunjal, Anita D. and Fernandes, Moneesha and Erande, Namrata D. and Rajamohanan, P. R. and Kumar, Vaijayanti A.} } @article { ISI:000340809600002, title = {Magnetic alignment of gamma (core)-alpha (shell) Fe2O3 nanorods in a solid polymer electrolyte for Li-Ion batteries}, journal = {Journal of Physical Chemistry C}, volume = {118}, number = {33}, year = {2014}, month = {AUG}, pages = {18836-18845}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

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

}, issn = {1932-7447}, doi = {10.1021/jp501786r}, author = {Schaetzl, Dean M. and Li, Peng and Chaudhari, Nilima and Bernstein, Gary H. and Fullerton-Shirey, Susan K.} } @conference { ISI:000352795700039, title = {Photo-enhanced field emission studies of tapered CdS nanobelts}, booktitle = {2014 27th International Vacuum Nanoelectronics Conference (IVNC) }, series = {International Vacuum Nanoelectronics Conference}, year = {2014}, note = {27th International Vacuum Nanoelectronics Conference (IVNC), Engelberg, SWITZERLAND, JUL 06-10, 2014}, month = {JUL}, publisher = {Paul Scherrer Inst; EMPA, Mat Sci \& Technol; Swiss Nanoscience Inst; Appl MicroSWISS; Amer Elements; Amer Vacuum Soc; IEEE, Electron Devices Soc}, organization = {Paul Scherrer Inst; EMPA, Mat Sci \& Technol; Swiss Nanoscience Inst; Appl MicroSWISS; Amer Elements; Amer Vacuum Soc; IEEE, Electron Devices Soc}, address = {345 E 47th St, New York, NY 10017 USA}, abstract = {

Field emission and photo-enhanced field emission characteristics of single crystalline tapered CdS nanobelts have been investigated. The turn-on field for the emission current density of similar to 0.1 mu A/cm(2) is found to be similar to 2.1 V/mu m, which is much lower than reported values for various CdS nanostructures. The photo-enhanced field emission current shows a reproducible photo-switching behavior with rise in current level nearly four times that of its initial preset value (similar to 1 mu A) which is found to be very remarkable. Possible mechanism of photo-enhanced field emission is discussed.

}, keywords = {Current stability, field emission, Nanobelts, Photoswitching}, isbn = {978-1-4799-5306-6}, issn = {2164-2370}, author = {Chavan, Padmakar G. and More, Mahendra A. and Joag, Dilip S. and Badadhe, Satish S. and Mulla, Imtiaz S.}, editor = {Tsujino, S. and Gobrecht, J. and Paraliev, M. and Braun, H. H. and Groening, O. and Feurer, T.} } @conference {46367, title = {Photosensitive field emission study of SnS2 nanosheets (27th International Vacuum Nanoelectronics Conference )}, booktitle = {2014 27TH International Vacuum Nanoelectronics Conference (IVNC)}, year = {2014}, month = {JUL}, publisher = {Paul Scherrer Inst; EMPA, Mat Sci \& Technol; Swiss Nanoscience Inst; Appl MicroSWISS; Amer Elements; Amer Vacuum Soc; IEEE, Electron Devices Soc}, organization = {Paul Scherrer Inst; EMPA, Mat Sci \& Technol; Swiss Nanoscience Inst; Appl MicroSWISS; Amer Elements; Amer Vacuum Soc; IEEE, Electron Devices Soc}, address = {345 E 47TH ST, NEW YORK, NY 10017 USA}, abstract = {

SnS2 nanosheets (SnS(2)NSs), synthesized by one-step hydrothermal reaction, are subjected to Field Emission (FE) studies. For synthesis, specific concentrations of Na2SnO3 and thioamide solution are used. The FE study is carried out in all metal Ultra High Vacuum (UHV) chamber in planar diode configuration at a base pressure of similar to 10(-8) torr. A maximum current density of 110 mu A/cm(2) was attainable. The turn on field required to draw a current density of 1 mu A/cm(2) is found to be 2.6 V/mu m. A separate study was carried out to investigate the photosensitivity of the emitter by illuminating the specimen under visible light. In dark, the FN plot is non-linear, indicative of semiconductor nature of the emitter. However, on illumination, the FN plot is observed to be linear. This remarkable change can be explained by the photoconductivity imparted on illumination. The field at the tip is high in presence of light, than in dark, due to enhanced conductivity. It is also observed that on switching ON the light, the FE current increases almost instantaneously. Repetitive switching is observed at a fixed applied voltage, generating current pulses. The visible light soaking of the sample is carried out by illuminating the lamp for more than 100 minutes, where the current seems to saturate. On switching off the lamp the emission current decayed almost to its initial value exponentially. The photosensitivity has been studied for different wavelengths in the visible spectra. The maximum photosensitive field emission is observed for green filter. With this photoresponse, it is envisaged that SnS2 nanosheets are a potential candidate for optoelectronic applications of field emitters.

}, keywords = {field emission, photosensitivity, Photoswitching}, isbn = {978-1-4799-5306-6}, author = {Joshi, Padmashree D. and Joag, Dilip S. and Rout, Chandra Shekhar and Late, Dattatray J.}, editor = {Tsujino, S and Gobrecht, J and Paraliev, M and Braun, HH and Groening, O and Feurer, T} } @article { ISI:000334421100007, title = {Protein-coated polymer as a matrix for enzyme immobilization: immobilization of trypsin on bovine serum albumin-coated allyl glycidyl ether-ethylene glycol dimethacrylate copolymer}, journal = {Biotechnology Progress}, volume = {30}, number = {2}, year = {2014}, month = {MAR}, pages = {317-323}, publisher = {WILEY-BLACKWELL}, address = {111 RIVER ST, HOBOKEN 07030-5774, NJ USA}, abstract = {

Allyl glycidyl ether (AGE)-ethylene glycol dimethacrylate (EGDM) copolymer with 25\% crosslink density (AGE-25) shows excellent bovine serum albumin (BSA) adsorption (up to 16\% (w/w)) at pH 8.0 and the adsorbed BSA is strongly bound. This protein-coated polymer provides a novel matrix with naturally existing functional groups such as thiol, amino, and carboxylic acid that are available for covalent immobilization of functional enzymes. Employing appropriate strategies, trypsin as a model protein was covalently bound to BSA-coated matrix both independently, and in a stepwise manner on the same matrix, with less than 5\% loss of enzyme activity during immobilization. Glutaraldehyde crosslinking after immobilization provide stable enzyme preparation with activity of 510 units/g recycled up to six times without loss of enzyme activity. AFM studies reveal that the polymer surface has protein peaks and valleys rather than a uniform monolayer distribution of the protein and the immobilized enzyme preparation can best be described as polymer supported cross-linked enzyme aggregates (CLEAs). (c) 2014 American Institute of Chemical Engineers Biotechnol. Prog., 30:317-323, 2014

}, keywords = {allyl glycidyl ether, Bovine serum albumin, ethylene glycol dimethacrylate, Immobilization, Trypsin}, issn = {8756-7938}, doi = {10.1002/btpr.1871}, author = {Jasti, Lakshmi Swarnalatha and Dola, Sandhya Rani and Kumaraguru, Thenkrishnan and Bajja, Sreedhar and Fadnavis, Nitin W. and Addepally, Uma and Rajdeo, Kishor and Ponrathnam, Surendra and Deokar, Sarika Babasaheb} } @article { ISI:000344439400007, title = {Regioselective acylation of 2-methoxy naphthalene catalyzed by supported 12-phosphotungstic acid}, journal = {Applied Catalysis A-General}, volume = {486}, year = {2014}, month = {SEP}, pages = {55-61}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

12-Phosphotungstic acid supported on silica gel, zirconium sulfate, and a combination of silica gel and zirconium sulfate (50\% w/w) were employed as solid acid catalysts for regioselective acylation of 2-methoxynaphtalene with acetic anhydride. 1-(6-Methoxynaphthalen-2-yl)ethanone (2,6-AMN), a commercially important intermediate for production of Naproxen, was obtained with excellent selectivity (\>98\%) at 67-68\% conversion using 12-phosphotungstic acid supported on silica gel 20\% (w/w) in refluxing tetrachloroethane. The unreacted starting material can be easily separated from the product by a simple crystallization from nonane. (C) 2014 Elsevier B.V. All rights reserved.

}, keywords = {Acylation, Naproxen, Phosphotungstic acid, Silica gel, Supported, Zirconium sulfate}, issn = {0926-860X}, doi = {10.1016/j.apcata.2014.08.026}, author = {Kumaraguru, Thenkrishnan and Devi, Ayala Vedamayee and Siddaiah, Vidavalur and Rajdeo, Kishor and Fadnavis, Nitin W.} } @article { ISI:000341339300024, title = {Second generation, arginine-rich (R-X {\textquoteleft}-R)(4)-type cell-penetrating alpha-omega-alpha-peptides with constrained, chiral omega-amino acids (X {\textquoteleft}) for enhanced cargo delivery into cells}, journal = {Bioorganic \& Medicinal Chemistry Letters}, volume = {24}, number = {17}, year = {2014}, month = {SEP}, pages = {4198-4202}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

The syntheses of novel N-aminoalkyl proline-derived spacers (X{\textquoteright}) in polycationic (R-X{\textquoteright}-R)-motif cell-penetrating alpha-omega-alpha-peptides are described as improved molecular transporters and their structural features studied by CD. FACS analysis shows enhanced cellular uptake and confocal microscopy indicates predominantly cytoplasmic localization. The oligomers are efficient at transporting pDNA into cells. The chirality together with the hydrophobicity and flexibility derived from the spacer chain are found to have marked influence on the cell-penetrating and cargo delivery properties of the cell-penetrating peptides (CPPs). The peptides containing N-(3-aminopropyl)-D-proline spacers are found to be the best at cell penetration and cargo delivery in the present study. (C) 2014 Elsevier Ltd. All rights reserved.

}, keywords = {(R-X-R)-motif, alpha-omega-alpha-Peptide, Cell-penetrating peptide, Constrained chiral amino acid, Peptidomimetics}, issn = {0960-894X}, doi = {10.1016/j.bmcl.2014.07.040}, author = {Patil, Kiran M. and Naik, Rangeetha J. and Vij, Manika and Yadav, Amit K. and Kumar, Vaijayanti A. and Ganguli, Munia and Fernandes, Moneesha} } @article {42933, title = {Advances in molecular quantum chemistry contained in the Q-Chem 4 program package}, journal = {Molecular Physics}, volume = {113}, year = {2015}, month = {JAN}, pages = {184-215}, abstract = {

A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Moller-Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr-2 dimer, exploring zeolite-catalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube.

}, author = {Shao, Yihan and Gan, Zhengting and Epifanovsky, Evgeny and Gilbert, Andrew T. B. and Wormit, Michael and Kussmann, Joerg and Lange, Adrian W. and Behn, Andrew and Deng, Jia and Feng, Xintian and Ghosh, Debashree} } @article { ISI:000358250800001, title = {Chromerid genomes reveal the evolutionary path from photosynthetic algae to obligate intracellular parasites}, journal = {Elife}, volume = {4}, year = {2015}, month = {JUL}, pages = {Article Number: e06974}, publisher = {ELIFE SCIENCES PUBLICATIONS LTD}, address = {SHERATON HOUSE, CASTLE PARK, CAMBRIDGE, CB3 0AX, ENGLAND}, abstract = {

The eukaryotic phylum Apicomplexa encompasses thousands of obligate intracellular parasites of humans and animals with immense socio-economic and health impacts. We sequenced nuclear genomes of Chromera velia and Vitrella brassicaformis, free-living non-parasitic photosynthetic algae closely related to apicomplexans. Proteins from key metabolic pathways and from the endomembrane trafficking systems associated with a free-living lifestyle have been progressively and non-randomly lost during adaptation to parasitism. The free-living ancestor contained a broad repertoire of genes many of which were repurposed for parasitic processes, such as extracellular proteins, components of a motility apparatus, and DNA-and RNA-binding protein families. Based on transcriptome analyses across 36 environmental conditions, Chromera orthologs of apicomplexan invasion-related motility genes were co-regulated with genes encoding the flagellar apparatus, supporting the functional contribution of flagella to the evolution of invasion machinery. This study provides insights into how obligate parasites with diverse life strategies arose from a once free-living phototrophic marine alga.

}, issn = {2050-084X}, doi = {10.7554/eLife.06974}, author = {Woo, Yong H. and Ansari, Hifzur and Otto, Thomas D. and Klinger, Christen M. and Kolisko, Martin and Michalek, Jan and Saxena, Alka and Shanmugam, Dhanasekaran and Tayyrov, Annageldi and Veluchamy, Alaguraj and Ali, Shahjahan and Bernal, Axel and del Campo, Javier and Cihlar, Jaromir and Flegontov, Pavel and Gornik, Sebastian G. and Hajduskova, Eva and Horak, Ales and Janouskovec, Jan and Katris, Nicholas J. and Mast, Fred D. and Miranda-Saavedra, Diego and Mourier, Tobias and Naeem, Raeece and Nair, Mridul and Panigrahi, Aswini K. and Rawlings, Neil D. and Padron-Regalado, Eriko and Ramaprasad, Abhinay and Samad, Nadira and Tomcala, Ales and Wilkes, Jon and Neafsey, Daniel E. and Doerig, Christian and Bowler, Chris and Keeling, Patrick J. and Roos, David S. and Dacks, Joel B. and Templeton, Thomas J. and Waller, Ross F. and Lukes, Julius and Obornik, Miroslav and Pain, Arnab} } @article { ISI:000357498200004, title = {Combined experimental and theoretical study of the structural, electronic and vibrational properties of bulk and few-layer Td-WTe2}, journal = {Journal of Physics-Condensed Matter}, volume = {27}, number = {28}, year = {2015}, month = {JUL}, pages = {285401}, publisher = {IOP PUBLISHING LTD}, address = {TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND}, abstract = {

The recent discovery of non-saturating giant positive magnetoresistance has aroused much interest in Td-WTe2. We have investigated structural, electronic and vibrational properties of bulk and few-layer Td-WTe2 experimentally and theoretically. Spin-orbit coupling is found to govern the semi-metallic character of Td-WTe2 and its structural link with the metallic 1 T form provides an understanding of its structural stability. There is a metal-to-insulator switch-over in the electrical conductivity and a change in the sign of the Seebeck coefficient around 373 K. Lattice vibrations of Td-WTe2 have been analyzed using first-principles calculations. Out of the 33 possible zone-center Raman active modes, five distinct Raman bands are observed around 112, 118, 134, 165 and 212 cm(-1) in bulk Td-WTe2. Based on symmetry analysis and calculated Raman tensors, we assign the intense bands at 165 cm(-1) and 212 cm(-1) to the A(1){\textquoteright} and A(1){\textquoteright}{\textquoteright} modes, respectively. Most of the Raman bands stiffen with decreasing thickness, and the ratio of the integrated intensities of the A(1){\textquoteright}{\textquoteright} to A(1){\textquoteright} bands decreases in the few-layer sample, while all the bands soften in both the bulk and few-layer samples with increasing temperature.

}, keywords = {Raman spectroscopy, Td-structure, tungsten ditelluride}, issn = {0953-8984}, doi = {10.1088/0953-8984/27/28/285401}, author = {Jana, Manoj K. and Singh, Anjali and Late, Dattatray J. and Rajamathi, Catherine R. and Biswas, Kanishka and Felser, Claudia and Waghmare, Umesh V. and Rao, C. N. R.} } @article { ISI:000361085800009, title = {Construction of polynuclear lanthanide (Ln = Dy-III, Tb-III, and Nd-III) cage complexes using pyridine-pyrazole-based ligands: versatile molecular topologies and smm behavior}, journal = {Inorganic Chemistry}, volume = {54}, number = {17}, year = {2015}, month = {SEP}, pages = {8197-8206}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Employment of two different pyridyl pyrazolyl-based ligands afforded three octanudear lanthanide(III) (Ln = Dy, Tb) cage compounds and one hexanudear neodymium(III) coordination cage, exhibiting versatile molecular architectures including a butterfly core. Relatively less common semirigid pyridyl pyrazolyl-based asymmetric ligand systems show an interesting trend of forming polynuclear lanthanide cage complexes with different coordination environments around the metal centers. It is noteworthy here that construction of lanthanide complex itself is a challenging task in a ligand system as soft N-donor rich as pyridyl pyrazol. We report herein some lanthanide complexes using ligand containing only one or two O-donors compare to five N-coordinating sites. The resultant multinuclear lanthanide complexes show interesting magnetic and spectroscopic features originating from different spatial arrangements of the metal ions. Alternating current (ac) susceptibility measurements of the two dysprosium complexes display frequency- and temperature-dependent out-of-phase signals in zero and 0.5 T direct current field, a typical characteristic feature of single-molecule magnet (SMM) behavior, indicating different energy reversal barriers due to different molecular topologies. Another aspect of this work is the occurrence of the not-so-common SMM behavior of the terbium complex, further confirmed by ac susceptibility measurement.

}, issn = {0020-1669}, doi = {10.1021/acs.inorgchem.5b00334}, author = {Bala, Sukhen and Sen Bishwas, Mousumi and Pramanik, Bhaskar and Khanra, Sumit and Fromrn, Katharina M. and Poddar, Pankaj and Mondal, Raju} } @article { ISI:000361697400005, title = {Fractional photo-current dependence of graphene quantum dots prepared from carbon nanotubes}, journal = {Physical Chemistry Chemical Physics}, volume = {17}, number = {38}, year = {2015}, month = {AUG}, pages = {24566-24569}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

We report on the photo-conductivity studies of chemically synthesized graphene quantum dots (GQDs) of average size 12 nm obtained by the oxidative acid treatment of MWCNTs. The dependence of photocurrent I-ph (I-ph = I-ill - I-dark) on the laser intensity P under a wide range of laser intensities (5 mW \<= P \<= 60 mW) shows a fractional power dependence of I-ph on light intensity. The temperature dependence (300 K \< T \< 50 K) of I-ph observed in thin films of these GQDs indicates that in the higher temperature region (T \> similar to 100 K), as the temperature increases, the number of thermally generated carriers increase resulting in increased I-ph. At sufficiently low temperatures (T \<= 100 K), a constant I-ph is observed, indicating a constant photocarrier density. Such a behavior is typically observed in many photoactive disordered semiconductors, which are often used in a variety of applications. We believe that the investigations presented here will enhance our understanding of the photocurrent generation phenomenon in chemically obtained GQDs.

}, issn = {1463-9076}, doi = {10.1039/c5cp03306c}, author = {Kundu, Sumana and Ghosh, Sujoy and Fralaide, Michael and Narayanan, T. N. and Pillai, Vijayamohanan K. and Talapatra, Saikat} } @article { ISI:000365148500002, title = {Gelation landscape engineering using a multi-reaction supramolecular hydrogelator system}, journal = {Journal of the American Chemical Society}, volume = {137}, number = {45}, year = {2015}, month = {NOV}, pages = {14236-14239}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Simultaneous control of the kinetics and thermodynamics of two different types of covalent chemistry allows pathway selectivity in the formation of hydrogelating molecules from a complex reaction network. This can lead to a range of hydrogel materials with vastly different properties, starting from a set of simple starting compounds and reaction conditions. Chemical reaction between a trialdehyde and the tuberculosis drug isoniazid can form one, two, or three hydrazone connectivity products, meaning kinetic gelation pathways can be addressed. Simultaneously, thermodynamics control the formation of either a keto or an enol tautomer of the products, again resulting in vastly different materials. Overall, this shows that careful navigation of a reaction landscape using both kinetic and thermodynamic selectivity can be used to control material selection from a complex reaction network.

}, issn = {0002-7863}, doi = {10.1021/jacs.5b06988}, author = {Foster, Jamie S. and Zurek, Justyna M. and Almeida, Nuno M. S. and Hendriksen, Wouter E. and le Sage, Vincent A. A. and Lakshminarayanan, Vasudevan and Thompson, Amber L. and Banerjee, Rahul and Eelkema, Rienk and Mulvana, Helen and Paterson, Martin J. and van Esch, Jan H. and Lloyd, Gareth O.} } @article { ISI:000348753400054, title = {Highly loaded well dispersed stable Ni species in NiXMg2AlOY nanocomposites: application to hydrogen production from bioethanol}, journal = {Applied Catalysis B-Environmental}, volume = {166}, year = {2015}, month = {MAY}, pages = {485-496}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Inexpensive NiXMg2AlOY nanocomposites with high Ni content (Ni wt\% \> 40\%) are developed as efficient catalysts for the sustainable hydrogen production from a mixture of ethanol and water at low temperature. The NiXMg2AlOY nanocomposites are composed of small and uniform nanoparticles (4-6 nm) of NiO, Ni-Mg-(Al)-O and/or MgO. The strong interactions existing between Ni2+ cations and Mg2+ and/or Al3+ cations either in the Ni-Mg-(Al)-O solid solution and/or at the interface of nanoparticles of NiO and/or Ni-Mg-(Al)-O make the catalyst highly active and stable. The behavior of the solids is analyzed in the presence of low and high concentrations of ethanol while maintaining a H2O/EtOH molar ratio of 3. The NiXMg2AlOY catalysts are shown to be efficient toward H-2 production between 250 and 650 degrees C. In the presence of low concentration of ethanol, on the highly loaded Ni compound (Ni12Mg2AlOY), total conversion of ethanol is obtained at 250 degrees C without formation of CO and carbon, and at 300 degrees C a H-2 yield of 3 mol moletEtOH(-1) is obtained without the formation of CO, exhibiting a remarkable stability with the time on stream even if some carbon is formed. In high concentration of ethanol, total conversion of ethanol is obtained at 450 degrees C on the highly loaded Ni compound (Ni12Mg2AlOY). In such conditions, a stable co-generation of carbon nanofibrous materials which amount increases with Ni content is also obtained. The catalytic stability is related to the type and morphology of the carbon species formed. The correlations among the catalyst properties, the catalytic performances and the characterizations are thoroughly discussed. (C) 2014 Elsevier B.V. All rights reserved.

}, keywords = {Ethanol, Hydrogen, Nanofibrous carbon, nickel oxide, Steam reforming}, issn = {0926-3373}, doi = {10.1016/j.apcatb.2014.11.052}, author = {Fang, Wenhao and Paul, Sebastien and Capron, Mickael and Biradar, Ankush V. and Shubhangi B. Umbarkar and Dongare, Mohan K. and Dumeignil, Franck and Jalowiecki-Duhamel, Louise} } @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:000355702900052, title = {Mesoporous TUD-1 supported indium oxide nanoparticles for epoxidation of styrene using molecular O-2}, journal = {RSC Advances}, volume = {5}, number = {58}, year = {2015}, month = {MAY}, pages = {46850-46860}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

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

}, issn = {2046-2069}, doi = {10.1039/c5ra03400k}, author = {Rahman, Sumbul and Farooqui, Saleem A. and Rai, Aditya and Kumar, Rawesh and Santra, Chiranjit and Prabhakaran, Vinod C. and Bhadu, Gopala Ram and Sen, Debasis and Mazumder, S. and Maity, Sudip and Sinha, Anil K. and Chowdhury, Biswajit} } @article { ISI:000354213400020, title = {Modular synthesis of dihydroxyacetone monoalkyl ethers and isosteric 1-hydroxy-2-alkanones}, journal = {European Journal of Organic Chemistry}, number = {13}, year = {2015}, month = {MAY}, pages = {2960-2964}, publisher = {WILEY-V C H VERLAG GMBH}, address = {BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY}, abstract = {

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

}, keywords = {Alkylation, Hydroxylation, Ketones, Oxidation, Oxygenation, Regioselectivity, synthetic methods}, issn = {1434-193X}, doi = {10.1002/ejoc.201403695}, author = {Gueclue, Deniz and Rale, Madhura and Fessner, Wolf-Dieter} } @article { ISI:000361559700081, title = {N-(3-Aminoalkyl)proline derivatives with potent antigycation activity}, journal = {RSC Advances}, volume = {5}, number = {94}, year = {2015}, month = {SEP}, pages = {77332-77340}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

The importance of amino acids in the therapy of conditions such as renal failure, neurological disorders and congenital defects has been documented. Some amino acids such as lysine and glycine have also been reported to have antiglycating activity. Herein we report the synthesis of a new series of N-(3-aminoalkyl)proline derivatives which are non-natural in nature. The compounds were unambiguously characterized by NMR, mass and IR spectroscopy. Their in vitro antiglycation activity was studied by circular dichroism and fluorescence spectrometry. The mechanism of action was also studied and found to take place by inhibition of Amadori product formation. The inhibition of AGE formation was further confirmed by western blot and LC-MS/MS analyses and the IC50 values of the potent compounds were determined. Compounds containing hydroxyl substituents at C4 were found to have superior antiglycation properties than those containing azide substituents at the same position. The compounds were additionally found to possess good anti-oxidant properties, which could lead to further reduction in AGE formation. Moreover, the title compounds were found to have low cytotoxicity in mammalian cells, another important attribute. Thus, the title compounds represent a novel promising class of antiglycating agents.

}, issn = {2046-2069}, doi = {10.1039/c5ra12148e}, author = {Chilukuri, Harsha and Kolekar, Yogesh M. and Bhosle, Govind S. and Godbole, Rashmi K. and Kazi, Rubina S. and Kulkarni, Mahesh J. and Fernandes, Moneesha} } @article { ISI:000361501700023, title = {NiS1.97: a new efficient water oxidation catalyst for photoelectrochemical hydrogen generation}, journal = {ACS Applied Materials \& Interfaces}, volume = {7}, number = {36}, year = {2015}, month = {SEP}, pages = {20053-20060}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

NiS1.97, a sulfur-deficient dichalcogenide, in nanoscale form, is shown to be a unique and efficient photoelectrochemical (PEC) catalyst for H-2 generation by water splitting. Phase pure NiS1.97 nanomaterial is obtained by converting nickel oxide into sulfide by controlled sulfurization method, which is otherwise difficult to establish. The defect states (sulfur vacancies) in this material increase the carrier density and in turn lead to favorable band line-up with respect to redox potential of water, rendering it to be an effective photoelectrochemical catalyst. The material exhibits a remarkable PEC performance of 1.25 mA/cm(2) vs NHE at 0.68 V in neutral pH, which is almost 1000 times superior as compared with that of the stoichiometric phase of NiS2. The latter is well-known to be a cocatalyst but not as a primary PEC catalyst.

}, keywords = {dichlacogenide, Faradaic efficiency, Hydrogen generation, NiS1.97, nonstoichiometric, photoelectrochemical catalyst, sulfurization}, issn = {1944-8244}, doi = {10.1021/acsami.5b05077}, author = {Bhosale, Reshma and Kelkar, Sarika A. and Parte, Golu and Fernandes, Rohan and Kothari, Dushyant and Ogale, Satishchandra} } @article {45926, title = {Potential applications of glucosyltransferases in terpene glucoside production: impacts on the use of aroma and fragrance}, journal = {Applied Microbiology and Biotechnology}, volume = {99}, year = {2015}, month = {JAN}, pages = {165-174}, type = {Article}, abstract = {

The detection of glucoconjugated forms of monoterpene alcohols in rose petals in the late 1960s opened the new field of nonvolatile aroma precursors in flavor research. It is now well established that odorless glycosides represent a significant pool of aroma precursors in plants where they act as preformed but inactivated defense or attractive chemicals. Technical improvements in the separation and identification of plant secondary metabolites have provided a multitude of chemical structures, but functional characterization of glycosyltransferases that catalyze their formation lags behind. As technical efforts and costs for DNA sequencing dramatically dropped during the last decade, the number of plant genome sequences increased significantly, thus providing opportunities to functionally characterize the glycosyltransferase gene families in plants. These studies yielded the first glycosyltransferase genes that encode efficient biocatalysts for the production of monoterpene glucosides. They have applications in the food, feed, chemical, cosmetic, and pharmaceutical industries as slow release aroma chemicals.

}, issn = {0175-7598}, doi = {10.1007/s00253-014-6229-y}, author = {Schwab, Wilfried and Fischer, Thilo C. and Giri, Ashok and Wuest, Matthias} } @article { ISI:000348358200011, title = {Ruthenium(II)-catalyzed switchable C3-alkylation versus alkenylation with acrylates of 2-pyridylbenzofurans via C-H bond activation}, journal = {Catalysis Science \& Technology}, volume = {5}, number = {1}, year = {2015}, month = {OCT}, pages = {114-117}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

We documented an interesting observation of ruthenium (II)-catalyzed benzofuran C-H activation and subsequent functionalization with acrylates that reveals that a simple base can switch the process from alkylation to alkenylation.

}, issn = {2044-4753}, doi = {10.1039/c4cy01268b}, author = {Kommagalla, Yadagiri and Mullapudi, Venkanna Babu and Francis, Fredi and Ramana, Chepuri V.} } @article { ISI:000359951700161, title = {RXR-carbamate - a novel molecular transporter for skin}, journal = {Molecular Therapy}, volume = {23}, number = {1}, year = {2015}, note = {18th Annual Meeting of the American-Society-of-Gene-and-Cell-Therapy (ASGCT), New Orleans, LA, MAY 13-16, 2015}, month = {MAY}, pages = {S64-S64}, publisher = {Amer Soc Gene \& Cell Therapy}, address = {75 VARICK ST, 9TH FLR, NEW YORK, NY 10013-1917 USA}, issn = {1525-0016}, author = {Natarajan, Poornemaa and Patil, Kiran M. and Vij, Manika and Yadav, Amit K. and Kumar, Vaijayanti A. and Ganguli, Munia and Fernandes, Moneesha} } @article { ISI:000364355500044, title = {Temperature-dependent raman spectroscopy of titanium trisulfide (TiS3) nanoribbons and nanosheets}, journal = {ACS Applied Materials \& Interfaces}, volume = {7}, number = {43}, year = {2015}, month = {NOV}, pages = {24185-24190}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Titanium trisulfide (TiS3) has recently attracted the interest of the 2D community because it presents a direct bandgap of similar to 1.0 eV, shows remarkable photoresponse, and has a predicted carrier mobility up to 10000 cm(2) V-1 s(-1). However, a study of the vibrational properties of TiS3, relevant to understanding the electron-phonon interaction that can be the main mechanism limiting the charge carrier mobility, is still lacking. In this work, we take the first steps to study the vibrational properties of TiS3 through temperature-dependent Raman spectroscopy measurements of TiS3 nanoribbons and nanosheets. Our investigation shows that all the Raman modes linearly soften (red shift) as the temperature increases from 88 to 570 K due to anharmonic vibrations of the lattice, which also includes contributions from the lattice thermal expansion. This softening with the temperature of the TiS3 modes is more pronounced than that observed in other 2D semiconductors, such as MoS2, MoSe2, WSe2, and black phosphorus (BP). This marked temperature dependence of the Raman spectra could be exploited to determine the temperature of TiS3 nanodevices by using Raman spectroscopy as a noninvasive and local thermal probe. Interestingly, the TiS3 nanosheets show a stronger temperature dependence of the Raman modes than the nanoribbons, which we attribute to lower interlayer coupling in the nanosheets.

}, keywords = {2D semiconductors, layered materials, Raman spectroscopy, thermal effect, TiS3 nanoribbons, TiS3 nanosheets}, issn = {1944-8244}, doi = {10.1021/acsami.5b07492}, author = {Pawbake, Amit S. and Island, Joshua O. and Flores, Eduardo and Ramon Ares, Jose and Sanchez, Carlos and Ferrer, Isabel J. and Jadkar, Sandesh R. and van der Zant, Herre S. J. and Castellanos-Gomez, Andres and Late, Dattatray J.} } @article { ISI:000362679300001, title = {Themed issue on {\textquoteleft}{\textquoteleft}Organic field-effect transistors: interfacial phenomena and electronic properties{\textquoteright}{\textquoteright}}, journal = {Physical Chemistry Chemical Physics}, volume = {17}, number = {40}, year = {2015}, month = {SEP}, pages = {26509-26511}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, issn = {1463-9076}, doi = {10.1039/c5cp90162f}, author = {Krishnamoorthy, K. and Facchetti, Antonio F. and Hu, Wenping and Bao, Zhenan} } @article { ISI:000350763600017, title = {Total and semi-syntheses of antimicrobial thuggacin derivatives}, journal = {Chemistry-A European Journal}, volume = {21}, number = {11}, year = {2015}, month = {MAR}, pages = {4272-4284}, publisher = {WILEY-V C H VERLAG GMBH}, address = {BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY}, abstract = {

The total and semi-synthesis of 13 new macrolactones derived from thuggacin, which is a secondary metabolite from the myxobacterium Sorangium cellulosum, are reported. The thuggacins have attracted much attention due to their strong antibacterial activity, particularly towards Mycobacterium tuberculosis. This study focuses on 1) thuggacin derivatives that cannot equilibrate by transacylation between the three natural thuggacins A-C, 2) the roles of the thiazole ring, and 3) the hexyl side chain at C2. Semi-synthetic O-methylation at C17 suppressed the transacylations without a substantial loss of antibacterial activity. Exchanging the C17-C25 side chain for simplified hydrophobic chains led to complete loss of antibacterial activity. Exchange of the thiazole by an oxazole ring or removal of the hexyl side chain at C2 had no substantial effect on the biological properties.

}, keywords = {antibiotics, lactones, Natural products, synthesis design, Total synthesis}, issn = {0947-6539}, doi = {10.1002/chem.201405874}, author = {Franke, Jana and Bock, Martin and Dehn, Richard and Fohrer, Joerg and Mhaske, Santosh B. and Migliorini, Antonella and Kanakis, Argyrios A. and Jansen, Rolf and Herrmann, Jennifer and Mueller, Rolf and Kirschning, Andreas} } @article {42435, title = {Unimolecular antiparallel G-quadruplex folding topology of 2{\textquoteright}-5{\textquoteright}-isoTBA sequences remains unaltered by loop composition}, journal = {Organic \& Biomolecular Chemistry}, volume = {13}, year = {2015}, month = {OCT}, pages = {11696-11703}, type = {Journal Article}, abstract = {

A 2{\textquoteright}-5{\textquoteright}-linked isoTBA 15 mer sequence with (232) loop composition formed stable antiparallel quadruplex structures similar to the SELEX derived 15 mer TBA sequence with (232) loop composition. A parallel versus antiparallel topology of 3{\textquoteright}-5{\textquoteright}-G-quadruplexes is largely dictated by the loop length, and it is known that the truncated loops favour parallel quadruplexes. In contrast to TBA, systematic reduction of the loop length in isoTBA from (232) to (222), (131) or even (111) did not alter the antiparallel topology of the resulting 14 mer, 13 mer and 11 mer G-rich modified isoTBA-like sequences.

}, doi = {10.1039/c5ob01923k}, author = {Aher, Manisha N.}, editor = {Erande, Namrata D.} } @article { ISI:000378005600001, title = {2016 New talent: crystal engineering at its biggest and strongest}, journal = {Crystengcomm}, volume = {18}, number = {22}, year = {2016}, month = {MAY}, pages = {3963-3967}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, issn = {1466-8033}, doi = {10.1039/c6ce90060g}, author = {Banerjee, Rahul and Day, Graeme M. and Friscic, Tomislav and Zhang, Hongjie} } @article {45819, title = {4 {\textquoteleft}-Epi-DNA: A DNA Mimic Containing 4 {\textquoteleft}-hydroxymethyl-alpha-l-Xylo-thymidine with compact backbone like RNA}, journal = {Nucleosides Nucleotides \& Nucleic Acids}, volume = {35}, year = {2016}, month = {APR}, pages = {445-458}, type = {Article}, abstract = {

Synthesis of C4-epi-DNA containing 3 5 linkages is reported for the first time. Crystal structure study of the monomer indicated that though the dihedral angle O3-C3-C4-C5 in this case would be like in RNA, the sugar conformation would remain like that in DNA. The study of the effect of this backbone configuration in DNA with respect to its binding to cDNA and RNA is reported in this note.

}, keywords = {4 {\textquoteleft}-hydroxymethyl nucleosides C4 {\textquoteleft}-epi-DNA, Antisense Oligonucleotide}, issn = {1525-7770}, doi = {10.1080/15257770.2016.1202963}, author = {Bagmare, Seema and Puranik, Vedavati G. and Fernandes, Moneesha and Kumar, Vaijayanti A.} } @article {43311, title = {Effect of out-of-plane alkyl group{\textquoteright}s position in dye-sensitized solar cell efficiency: a structure-property relationship utilizing indoline-based unsymmetrical squaraine dyes}, journal = {ACS Applied Materials \& Interfaces}, volume = {8}, year = {2016}, month = {DEC}, pages = {35353-35367}, abstract = {

Squaraine dyes are promising chromophores to harvest visible and near-infrared (NIR) photons. A series of indoline-based unsymmetrical squaraine (SQ) dyes that contain alkyl chains at sp(3) C- and N- atoms of indoline moieties with a carboxylic acid anchoring group were synthesized. The optical and electrochemical properties of the SQ dyes in solution were nearly identical as there was no change in the D-A-D SQ framework; however, remarkable changes with respect to the power conversion efficiencies (PCE) were observed depending upon the position of alkyl groups in the dye. Introduction of alkyl groups to the indoline unit that was away from anchoring unit were helped in more dye loading with controlled organization of dyes on surface, increased charge transfer resistance, long electron lifetime, and hence higher PCE than that of the corresponding isomer in which the alkyl groups funtionalized indoline unit contains the carboxylic acid anchoring group. Careful analysis of incident photon-to current conversion efficiency (IPCE) profiles indicated the presence of aggregated structure on the TiO2 surface that contributes to the charge injection in the presence of a coadsorbent. A dye-sensitized solar cell (DSSC) device made out of SQ5 was achieved an efficiency of 9.0\%, with an open-circuit potential (V-oc) of 660 mV and short-circuit current density (J(sc)) of 19.82 mA/cm 2, under simulated AM 1.5G illumination (100 mW/cm(2)). The IPCE profile of SQ5 shows an onset near to 750 nm with a good quantum efficiency (\>80\%) in the range of 550-700 nm, indicating the importance of self-organization of dyes on the TiO2 surface for an efficient charge injection. This present investigation revealed the importance of position of alkyl groups in the squaraine-based dyes for the better PCE.

}, doi = {10.1021/acsami.6b12730}, author = {Alagumalai, Ananthan and Fairoos, Munavvar M. K. and Vellimalai, Punitharasu and Sil, Manik Chandra and Nithyanandhan, Jayaraj} } @article { ISI:000373611700015, title = {Effects of the benzoxazole group on green fluorescent protein chromophore crystal structure and solid state photophysics}, journal = {Journal of Materials Chemistry C}, volume = {4}, number = {14}, year = {2016}, month = {DEC}, pages = {2793-2801}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Four benzoxazole-substituted GFP chromophores that differ by the length of their alkyl chain (from C1 to C12) were synthesized. In solution, the four compounds showed identical spectroscopic behavior, emitting blue light with moderate quantum yield. In the solid state, the butyl, pentyl and dodecyl derivatives strongly emitted orange light, while the methyl derivative was only weakly emissive. Based on the X-ray data and DFT calculations, emission in the solid state was explained by the formation of excimers. A very unusual {\textquoteleft}{\textquoteleft}hot-dog{\textquoteright}{\textquoteright}-type excimer was found for the dodecyl derivative, in which two overlapping chromophores are separated by an alkyl chain.

}, issn = {2050-7526}, doi = {10.1039/c5tc03776j}, author = {Ghodbane, Abdelhamid and Fellows, W. Brett and Bright, John R. and Ghosh, Debashree and Saffon, Nathalie and Tolbert, Laren M. and Fery-Forgues, Suzanne and Solntsev, Kyril M.} } @article { ISI:000377424600004, title = {Efficient cellular entry of (r-x-r)-type carbamate-plasmid DNA complexes and its implication for noninvasive topical DNA delivery to skin}, journal = {Molecular Pharmaceutics}, volume = {13}, number = {6}, year = {2016}, month = {JUN}, pages = {1779-1790}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Arginine-rich cell penetrating peptides are powerful tools for in vitro as well as in vivo delivery of a wide plethora of biomolecules. However, presence of consecutive arginine residues leads to enhanced amenability for proteolytic degradation as well as steric hindrances for membrane interactions which compromise its bioavailability. In order to overcome these limitations we previously reported a safe and stable octaarginine based oligomer, i.e., (r-x-r)4-carbamate, where the backbone amide linkages were replaced by carbamate linkages and 6-aminohexanoic acid based spacer moieties were incorporated for better flexibility, hydrophobicity, optimal spacing of guanidinium groups, and protection against proteolytic cleavage; resulting in improved transfection efficiency over its amide counterpart. In the present work we have investigated the mechanism behind this enhanced transfection efficiency and, based on our observations, demonstrate how the synergistic effect of rationalized oligomer designing, complex characteristics, and cell type contributes to overall effective intracellular delivery. Our results indicate that the (r-x-r)4-carbamate plasmid DNA complexes primarily utilize lipid raft dependent pathway of cellular entry more than other pathways, and this possibly facilitates their increased entry in the lipid raft rich milieu of skin cells. We also emphasize the utility of oligomer (r-x-r)4-carbamate as an efficient carrier for topical delivery of nucleic acids in skin tissue. This carrier can be utilized for safe, efficient, and noninvasive delivery of therapeutically relevant macromolecular hydrophilic cargo like nucleic acids to skin.

}, keywords = {Cell penetrating peptides, endocytosis, nucleic acid delivery, skin penetration, transfection}, issn = {1543-8384}, doi = {10.1021/acs.molpharmaceut.5b00915}, author = {Vij, Manika and Natarajan, Poornemaa and Yadav, Amit K. and Patil, Kiran M. and Pandey, Tanuja and Gupta, Nidhi and Santhiya, Deenan and Kumar, Vaijayanti A. and Fernandes, Moneesha and Ganguli, Munia} } @article { ISI:000368563000102, title = {Hybrid perovskite quantum nanostructures synthesized by electrospray antisolvent-solvent extraction and intercalation}, journal = {ACS Applied Materials \& Interfaces}, volume = {8}, number = {1}, year = {2016}, month = {JAN}, pages = {854-861}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Perovskites based on organometal lead halides have attracted great deal of scientific attention recently in the context of solar cells and optoelectronic devices due to their unique and tunable electronic and optical properties. Herein, we show that the use of electrospray technique in conjunction with the antisolventsolvent extraction leads to novel low-dimensional quantum structures (especially 2-D nanosheets) of CH3NH3PbI3- and CH3NH3PbBr3-based layered perovskites with unusual luminescence properties. We also show that the optical bandgaps and emission characteristics of these colloidal nanomaterials can be tuned over a broad range of visible spectral region by compositional tailoring of mixed-halide (I- and Br-based) perovskites.

}, keywords = {2D nanostructure systems, antisolvent-solvent extraction, bandgap tuning, electrospray, nanosheets, perovskite, quantum dots}, issn = {1944-8244}, doi = {10.1021/acsami.5b10208}, author = {Naphade, Rounak and Nagane, Satyawan and Shanker, G. Shiva and Fernandes, Rohan and Kothari, Dushyant and Zhou, Yuanyuan and Padture, Nitin P. and Ogale, Satishchandra} } @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: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 {43595, title = {Minute-made activated porous carbon from agro-waste for Li-ion battery anode using a low power microwave oven}, journal = {Electrochimica ACTA}, volume = {212}, year = {2016}, month = {SEP}, pages = {535-544}, abstract = {We demonstrate a very simple, cost-effective and superfast process for making Li-ion battery (LIB) anode grade carbon from agro-waste in the form of sugarcane bagasse using a low power microwave system. Activation of this bagasse derived carbon is carefully optimized by using various weight ratios of KOH to obtain the desired properties of functional carbon in terms of porosity and electrical conductivity. Low equivalent series resistance (ESR), low charge transfer resistance with good electrical conductivity, and optimum porosity for efficient ion diffusion make this carbon a good candidate for Li-ion battery anode material rendering a reversible capacity of 757 mAhg (1) at a current density of 100 mAg (1) and a good cycling performance at high current rates. (C) 2016 Elsevier Ltd. All rights reserved.}, doi = {10.1016/j.electacta.2016.07.011}, author = {Agarkar, Shruti and Yadav, Poonam and Fernandes, Rohan and Kothari, Dushyant and Suryawanshi, Anil and Ogale, Satishchandra} } @article { ISI:000382079800019, title = {Modulation of charge carrier mobility by side-chain engineering of bi(thienylenevinylene)thiophene containing PPE-PPVs}, journal = {RSC Advances}, volume = {6}, number = {57}, year = {2016}, month = {MAY}, pages = {51642-51648}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

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

}, issn = {2046-2069}, doi = {10.1039/c6ra00858e}, author = {Jadhav, Rupali R. and Camaioni, Nadia and Oppelt, Kerstin and Tinti, Francesca and Gazzano, Massimo and Fattori, Valeria and Wadgaonkar, Prakash P. and Rathgeber, Silke and Hoppe, Harald and Egbe, Daniel A. M.} } @article { ISI:000380599800018, title = {Multi-gram scale synthesis of hunanamycin A, an antibiotic natural product from the marine source}, journal = {Tetrahedron Letters}, volume = {57}, number = {32}, year = {2016}, month = {AUG}, pages = {3662-3663}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

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

}, keywords = {Antibacterial, Biomimetic synthesis, Gram scale synthesis, Natural product, Riboflavin}, issn = {0040-4039}, doi = {10.1016/j.tetlet.2016.07.003}, author = {Shingare, Rahul D. and Farhana, Sa Ada and Reddy, D. Srinivasa} } @article { ISI:000369603400016, title = {Phenothiazine and carbazole substituted pyrene based electroluminescent organic semiconductors for OLED devices}, journal = {Journal of Materials Chemistry C}, volume = {4}, number = {5}, year = {2016}, month = {DEC}, pages = {1009-1018}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Due to their easy availability, low cost and opportunities for exploiting reactions of bromo substituents, 1,3,6,8-tetrabromopyrene has attracted major attention in the organic electronics community for designing and constructing novel classes of pyrene based organic semiconducting functional materials. In the present work, 1,3,6,8-tetrabromo pyrene was transformed into the corresponding tetrasubstituted carbazole and phenothiazine derivatives using the classical Suzuki coupling reaction. These newly synthesized materials with a carbazole substituent (PY-CA) and a phenothiazine substituent (PY-PH) were characterised thoroughly and were successfully used as an active light-emitting layer in organic light emitting diodes which resulted in blue and green emission with promising device performance. PY-CA exhibited the maximum brightness at around 2500 cd m(-2) and the power efficiency of 1.5 lm W-1 while that of PY-PH exhibited 2116 cd m(-2) and 0.45 lm W-1 respectively.

}, issn = {2050-7526}, doi = {10.1039/c5tc03690a}, author = {Salunke, Jagadish K. and Wong, F. L. and Feron, Krishna and Manzhos, Sergei and Lo, Ming Fai and Shinde, Durgaprasad and Patil, Abhijeet and Lee, C. S. and Roy, V. A. L. and Sonar, Prashant and Wadgaonkar, Prakash P.} } @article { ISI:000375520700048, title = {Polyhedral oligomeric silsesquioxane-containing thiol-ene fibers with tunable thermal and mechanical properties}, journal = {ACS Applied Materials \& Interfaces}, volume = {8}, number = {17}, year = {2016}, month = {MAY}, pages = {11050-11059}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Polyhedral oligomeric silsesquioxanes (POSS) are versatile inorganic-organic hybrid building blocks that have potential applications as reinforcement nanofillers, thermal stabilizers, and catalyst supports for metal nano particles. However, fabrication of fibrous materials with high POSS content has been a challenge because of the aggregation and solubility limits of POSS units. In this paper, we describe a robust and environmentally friendly fabrication approach of inorganic-organic hybrid POSS fibers by integrating UV initiated thiol-ene polymerization and centrifugal fiber spinning. The use of monomeric liquids in this approach not only reduces the consumption of heat energy and solvent, but it also promotes homogeneous mixing of organic and inorganic components that allows integration of large amount of POSS (up to 80 wt \%) into the polymer network. The POSS containing thiol-ene fibers exhibited enhanced thermomechanical properties compared to purely organic analogs as revealed by substantial increases in residual weight and a factor of 4 increase in modulus after thermal treatment at 1000 degrees C. This simple fabrication approach combined with the tunability in fiber properties afforded by tailoring monomer composition make POSS containing thiol-ene fibers attractive candidates for catalyst supports and filtration media, particularly in high-temperature and harsh environments.

}, keywords = {cross-linked fiber, enhanced thermomechanical properties, inorganic-organic hybrid fiber, POSS, reactive centrifugal spinning, thiol-ene photopolymerization}, issn = {1944-8244}, doi = {10.1021/acsami.6b01692}, author = {Fang, Yichen and Ha, Heonjoo and Shanmuganathan, Kadhiravan and Ellison, Christopher J.} } @article {45657, title = {Pyramiding PvPGIP2 and TAXI-III but not PvPGIP2 and PMEI enhances resistance against fusarium graminearum}, journal = {Molecular Plant-Microbe Interactions}, volume = {29}, year = {2016}, month = {AUG}, pages = {629-639}, type = {Article}, abstract = {

Plant protein inhibitors counteract the activity of cell wall degrading enzymes (CWDEs) secreted by pathogens to breach the plant cell-wall barrier. Transgenic plants expressing a single protein inhibitor restrict pathogen infections. However, since pathogens secrete a number of CWDEs at the onset of infection, we combined more inhibitors in a single wheat genotype to reinforce further the cell-wall barrier. We combined polygalacturonase (PG) inhibiting protein (PGIP) and pectin methyl esterase inhibitor (PMEI), both controlling the activity of PG, one of the first CWDEs secreted during infection. We also pyramided PGIP and TAXI-M, a xylanase inhibitor that controls the activity of xylanases, key factors for the degradation of xylan, a main component of cereal cell wall. We demonstrated that the pyramiding of PGIP and PMEI did not contribute to any further improvement of disease resistance. However, the presence of both pectinase inhibitors ensured a broader spectrum of disease resistance. Conversely, the PGIP and TAXI-HI combination contributed to further improvement of Fusarium head blight (FHB) resistance, probably because these inhibitors target the activity of different types of CWDEs, i.e., PGs and xylanases. Worth mentioning, the reduction of FHB symptoms is accompanied by a reduction of deoxynivalenol accumulation with a foreseen great benefit to human and animal health.

}, issn = {0894-0282}, doi = {10.1094/MPMI-05-16-0089-R}, author = {Tundo, Silvio and Kalunke, Raviraj and Janni, Michela and Volpi, Chiara and Lionetti, Vincenzo and Bellincampi, Daniela and Favaron, Francesco and D{\textquoteright}Ovidio, Renato} } @article { ISI:000375810400037, title = {Supramolecular metallogel that imparts self-healing properties to other gel networks}, journal = {Chemistry of Materials}, volume = {28}, number = {9}, year = {2016}, month = {MAY}, pages = {3210-3217}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

A unique proton conductive and moldable supramolecular metallogel (CuA-Ox-gel) made upon mixing at room temperature well-defined stock solutions of Cu(OAc)(2). H2O and oxalic acid dehydrate was found to have self-healing properties. Remarkably, the system also displayed an unprecedented ability to impart self-healing properties to other gel networks lacking this capacity. A self-healed CuA-Ox metallogel was found to have essentially the same nanofibrillar morphology, thermal stability, rheological properties, and conductivity as the freshly prepared sample. The discovery also allowed the fabrication of self-healing conductive composites containing conductive carbonaceous materials. Overall, this work serves as a proof of concept for the transfer of self-healing properties between completely different gel networks.

}, issn = {0897-4756}, doi = {10.1021/acs.chemmater.6b01144}, author = {Feldner, Tobias and Haering, Marleen and Saha, Subhadeep and Esquena, Jordi and Banerjee, Rahul and Diaz, David Diaz} } @article {43009, title = {Thermal stimuli-responsive behavior of pyrene end-functionalized PDMS through tunable P{\textendash}P interactions}, journal = {Journal of Polymer Science Part B-Polymer Physics}, volume = {54}, year = {2016}, month = {JAN}, pages = {159-168}, abstract = {

Pyrene end-functionalized, telechelic poly(dimethyl siloxane) (PDMS) materials were synthesized and their response to different thermal stimuli was evaluated. The incorporation of pyrene end groups introduces strong pi-pi interactions that facilitated a broad range of thermally responsive properties, in some circumstances forming pyrene nanocrystals that serve as physical crosslinks leading to elastic materials. By synthesizing different chain lengths, samples exhibiting a 7 orders of magnitude change in storage modulus in response to thermal stimuli were produced by modifying only the end-groups (0.6 wt \% of all polymer segments). Repeated thermal cycling during rheological experiments revealed that pi-pi interaction and crystallization/melting kinetics of pyrene chain-ends plays a key role in their thermal responsiveness. The properties of these materials were tuned by adding free pyrene, neat PDMS, or graphene oxide (GO) nanoparticles, making them attractive for many applications (e.g., tunable damping materials, heat/light sensors, conductive gels, or light repositionable adhesives). For example, nanocomposites containing 1 wt \% GO caused the melting temperature for pyrene crystal domains to more than double, and even induced pyrene end-group crystallization in samples that did not exhibit crystals in neat form. It is hypothesized that these features originate from pi-pi interactions between pyrene ends and GO surfaces. (C) 2015 Wiley Periodicals, Inc.

}, doi = {10.1002/polb.23805}, author = {Ha, Heonjoo and Shanmuganathan, Kadhiravan and Fei, Yunping and Ellison, Christopher J.} } @article {43649, title = {Catalytic ozonation of clofibric acid over copper-based catalysts: in situ ATR-IR studies}, journal = {Applied Catalysis B-Environmental}, volume = {209}, year = {2017}, month = {JUL}, pages = {523-529}, abstract = {The current study describes the catalytic ozonation of clofibric acid (CFA) under ambient conditions using copper oxide catalysts synthesized by different methods. The objective of this study is to provide novel catalysts and reaction mechanism for the degradation of emerging pharmaceutical compounds in aqueous solution. Among the various Cu catalysts screened in this study, the Cut-Ali oxide catalyst showed an excellent activity and stability in the degradation and mineralization of CFA. In situ attenuated total reflection IR (ATR-IR) spectroscopy was used to examine the interaction of ozone with the active sites of the catalyst in presence of water and to investigate the possible catalytic mechanism. The presence of Lewis acid sites in the Cut-Ali catalyst increased the amount of chemisorbed water enhancing stronger interaction of ozone to form surface activated species, resulting in higher catalytic activity. The results obtained from in-situ ATR-IR study indicate that surface hydroxyl groups and Lewis acid sites are responsible for promoting the generation of hydroxyl radicals (OHS) from aqueous ozone. (C) 2017 Elsevier B.V. All rights reserved.}, doi = {10.1016/j.apcatb.2017.02.071}, author = {Sable, Shailesh S. and Ghute, P. P. and Fakhrnasova, D. and Mane, R. B. and Rode, Chandrashekhar V. and Medina, F. and Contreras, S.} } @article {44003, title = {CuCo2O4 nanowall morphology as Li-ion battery anode: Enhancing electrochemical performance through stoichiometry control}, journal = {Materials Research Bulletin}, volume = {90}, year = {2017}, month = {JUN}, pages = {303-310}, type = {Article}, abstract = {

We have employed template-free synthesis of CuCo2O4 (CCO) system to achieve unique ultrathin porous nanowall type morphology, and evaluated for Li-Ion battery anode application. We observe that under the hydrothermal growth a starting stoichiometric mixture of cationic precursor{\textquoteright}s leads to a bi-phasic constitution comprising of defect-spinel CCO and a small quantity of CuO. Use of the excess but optimum cobalt in the precursor mix leads to single phase defect-spinel. We have carefully examined the implications of off-stoichiometry for different cases of interest (including the case of Cu-excess) for morphology, microstructure, the physical/electrochemical properties, and the evolution of the Li-ion battery anode under cycling for different active materials loading. In case of optimum Cu excess based CCO renders an impressive performance as Li-ion battery anode with high rate performance, 836 mAh g-1 and 757 mAh g-1 at 1.25C and 2.5C, respectively, and good cycling stability. {\textcopyright} 2016 Elsevier Ltd

}, issn = {0025-5408}, doi = {10.1016/j.materresbull.2016.12.014}, author = {Bhardwaj, M. and Suryawanshi, A. and Fernandes, R. and Tonda, S. and Banerjee, A. and Kothari, D. and Ogale, S.} } @article {44088, title = {Dendrimeric amide- and carbamate-linked lysine-based efficient molecular transporters}, journal = {Organic \& Biomolecular Chemistry}, volume = {15}, year = {2017}, month = {DEC}, pages = {9579-9584}, type = {Article}, abstract = {

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

}, doi = {10.1039/c7ob02552a}, author = {Yadav, Amit Kumar and Dey, Namit and Chattopadhyay, Sabyasachi and Ganguli, Munia and Fernandes, Moneesha} } @conference {44037, title = {Fault detection and analysis of Kapton film in fuel cells using image processing}, booktitle = {International Conference on Computing, Analytics and Security Trends, CAST 2016}, year = {2017}, month = {28 April 2017}, abstract = {

Fuel cell is one of the best alternatives of fossil energy in the modern scenario. But still there are some shortcomings such as durability and reliability, which block the wide application of fuel cells. To overcome these barriers, fault diagnosis is an efficient solution. This paper proposes a method for finding dimensional accuracies in Kapton films in membrane electrode assemblies (MEA) of fuel cells using image processing tools for offline fault analysis. {\textcopyright} 2016 IEEE.

}, keywords = {Dimensional accuracy, Fault analysis, fault detection, Fossil energy, fuel cell, Gas fuel purification, image analysis, Image processing, Image processing tools, Kapton films, Membrane electrode assemblies, Offline, polyimides}, isbn = {978-150901338-8}, doi = {10.1109/CAST.2016.7915032}, author = {Firdous, R. and Aherrao, S. and Narute, B. and Borkar, V.} } @article {43839, title = {Glucosylation of smoke-derived volatiles in grapevine (vitis vinifera) is catalyzed by a promiscuous resveratrol/guaiacol glucosyltransferase}, journal = {Journal of Agricultural and Food Chemistry}, volume = {65}, year = {2017}, month = {JUL}, pages = {5681-5689}, type = {Article}, abstract = {Vinification of grapes (Vitis vinifera) exposed to forest fire smoke can yield unpalatable wine due to the presence of taint compounds from smoke and the release of smoke derived volatiles from their respective glycosides during the fermentation process or in-mouth during consumption. To identify glycosyltransferases (GTs) involved in the formation of glycosidically bound smoke-derived volatiles we performed gene expression analysis of candidate GTs in different grapevine tissues. Second, substrates derived from bushfire smoke or naturally occurring in grapes were screened with the candidate recombinant GTs. A resveratrol GT (UGT72B27) gene, highly expressed in grapevine leaves and berries was identified to be responsible for the production of the phenolic glucosides. UGT72B27 converted the stilbene trans-resveratrol mainly to the 3-O-glucoside. Kinetic analyses yielded specificity constants (k(cat)/K-m) of 114, 17, 9, 8, and 2 mM(-1) s(-1) for guaiacol, trans-resveratrol, syringol, methylsyringol, and methylguaiacol, respectively. This knowledge will help to design strategies for managing the risk of producing smoke-affected wines.}, doi = {10.1021/acs.jafc.7b01886}, author = {Haratl, Katja and Huang, Fong-Chin and Giri, Ashok P. and Franz-Oberdorf, Katrin and Frotscher, Johanna and Shao, Yang and Hoffmann, Thomas and Schwab, Wilfried} } @article {43850, title = {Hexaphosphate-derived phosphorus-functionalized carbon for lithium-ion battery anode}, journal = {Chemistryselect}, volume = {2}, year = {2017}, month = {JUL}, pages = {5600-5607}, type = {Article}, abstract = {

We show that high-temperature annealing of a dried hexaphosphate, namely phytic acid, renders activated (micro-porous) and phosphorus-functionalized graphene like carbon in a one-step process. At high enough temperature few volatile phosphates serve as porogen-forming entities while other groups reactively functionalize the carbon surface. The optimized material has high effective surface area due to the presence of defect states. As an anode material for Li-ion battery, it exhibits a reversible capacity that is double that of the graphite and is stable for 1000 cycles even at a high current of 5 A g(-1). This result is attributed to the concurrent presence of micropores and phosphorus containing groups in the carbon matrix.

}, doi = {10.1002/slct.201700909}, author = {Gawli, Yogesh and Wahid, Malik and Fernandez, Rohan and Kothari, Dushyant and Shelke, Manjusha and Ogale, Satishchandra B.} } @article {43988, title = {High quality hybrid perovskite semiconductor thin films with remarkably enhanced luminescence and defect suppression via quaternary alkyl ammonium salt based treatment}, journal = {Advanced Materials Interfaces}, year = {2017}, month = {JUL}, type = {Article}, abstract = {Significant enhancement in the luminescence and superior photophysical properties of CH3NH3PbBr3 thin films prepared via simple single step spin coating process involving a novel additive mediated solvent extraction step is reported. This process results in significantly lower disorder in CH3NH3PbBr3 perovskites with Urbach energies reducing from ≈35 to ≈17 meV, which is the lowest reported value to date. The additive mediated process also results in a remarkable improvement in the photoluminescence quantum yields (PLQYs) from 1\% to 30\%. Coupled with the overall increase in surface roughness, a significant increase in the internal PLQY from 7\% to 77\% is estimated, indicating the superior quality of the treated thin films. The resultant high quality CH3NH3PbBr3 perovskites with remarkable photophysical properties can be used in realizing highly efficient optoelectronic devices. Highly efficient light emitting diodes using these perovskites are demonstrated here.}, doi = {10.1002/admi.201700562}, author = {Naphade, Rounak A. and Zhao, Baodan and Richter, Johannes M. and Booker, Edward and Krishnamurthy, Shrreya and Friend, Richard H. and Sadhanala, Aditya and Ogale, Satishchandra B.} } @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 {43790, title = {Mapping architectural and transcriptional alterations in non-lesional and lesional epidermis in vitiligo}, journal = {Scientific Reports}, volume = {7}, year = {2017}, month = {AUG}, type = {Article}, abstract = {In vitiligo, chronic loss of melanocytes and consequent absence of melanin from the epidermis presents a challenge for long-term tissue maintenance. The stable vitiligo patches are known to attain an irreversible depigmented state. However, the molecular and cellular processes resulting in this remodeled tissue homeostasis is unclear. To investigate the complex interplay of inductive signals and cell intrinsic factors that support the new acquired state, we compared the matched lesional and non-lesional epidermis obtained from stable non-segmental vitiligo subjects. Hierarchical clustering of genome-wide expression of transcripts surprisingly segregated lesional and non-lesional samples in two distinct clades, despite the apparent heterogeneity in the lesions of different vitiligo subjects. Pathway enrichment showed the expected downregulation of melanogenic pathway and a significant downregulation of cornification and keratinocyte differentiation processes. These perturbations could indeed be recapitulated in the lesional epidermal tissue, including blunting of rete-ridges, thickening of stratum corneum and increase in the size of corneocytes. In addition, we identify marked increase in the putrescine levels due to the elevated expression of spermine/spermidine acetyl transferase. Our study provides insights into the intrinsic self-renewing ability of damaged lesional tissue to restore epidermal functionality in vitiligo.}, doi = {10.1038/s41598-017-10253-w}, author = {Singh, Archana and Gotherwal, Vishvabandhu and Junni, Paivi and Vijayan, Vinaya and Tiwari, Manisha and Ganju, Parul and Kumar, Avinash and Sharma, Pankaj and Fatima, Tanveer and Gupta, Aayush and Holla, Ananthaprasad and Kar, Hemanta K. and Khanna, Sangeeta and Thukral, Lipi and Malik, Garima and Natarajan, Krishnamurthy and Gadgil, Chetan J. and Lahesmaa, Riitta and Natarajan, Vivek T. and Rani, Rajni and Gokhale, Rajesh S.} } @article {43718, title = {Nanoparticle assembly: a perspective and some unanswered questions}, journal = {Current Science}, volume = {112}, year = {2017}, month = {APR}, pages = {1635-1641}, type = {Article}, abstract = {In early 2016, the Royal Society of Chemistry arranged a meeting on the topic {\textquoteright}Nanoparticle Assemblies: from Fundamentals to Applications{\textquoteright} which was hosted at IIT-Bombay, Mumbai. The meeting brought several leading nanoscience and nanotechnology researchers to India and is only the second Faraday Discussions meeting to have been held in the country. The papers presented at the meeting and the resulting active discussions have been summarized in a Faraday Discussion issue(1). The broad range of topics discussed at the meeting led to an understanding on where we stand in the field of nanoparticle assembly, and also enunciated some of the outstanding fundamental and practical issues that remain to be resolved before these ideas can be applied to practical situations. Driven by these ideas, here we focus on four topics/questions: (i) Can we achieve function-driven design of nanoparticle assemblies? (ii) What is the minimal information needed to build a desired assembly? (iii) How complex a structure can one build? How can one make it responsive? What are the relative roles of equilibrium versus dynamics in the assembly process, and are we at a point where we can now pursue active assembly as a viable mode for creating complex assemblies? (iv) What are the applications that are being targeted and what are the barriers to implementation? In this perspective, we do not present an exhaustive survey of the vast literature in this area, but indicate overarching themes/questions that require immediate attention, largely based on the discussions at the Mumbai meeting.}, author = {Kumar, Sanat K. and Kumaraswamy, Guruswamy and Prasad, Bhagavatula L. V. and Bandyopadhyaya, Rajdip and Granick, Steve and Gang, Oleg and Manoharan, Vinothan N. and Frenkel, Daan and Kotov, Nicholas A.} } @article {43940, title = {New pyrene cored small organic molecule with a flexible alkyl spacer: a potential solution processable blue emitter with bright photoluminescence}, journal = {New Journal of Chemistry}, volume = {41}, year = {2017}, month = {OCT}, pages = {11383-11390}, type = {Article}, abstract = {A new pyrene cored small organic molecule viz. 1,3,6,8-tetrakis(4-((5-(9H-carbazol-9-yl) pentyl)oxy) phenyl)pyrene (PY-II) was designed and synthesized. The carbazole moiety with an alkyl spacer was introduced at 1, 3, 6 and 8 positions of the pyrene core to improve the charge transport properties and solution processability. PY-II exhibited excellent solubility in common organic solvents and high thermal stability up to 345 degrees C. The photoluminescence quantum yield (PLQY) of PY-II in solution was found to be 0.9 with bright blue emission near 450 nm which is just appropriate for the human eye. The solution processed non-doped OLED device fabricated using PY-II as an emissive layer afforded a pure blue emission with CIE coordinates of 0.16 and 0.16, a power efficiency of 0.17 lm W-1, a maximum current efficiency of 0.41 cd A(-1) and a maximum brightness of 202 cd m(-2).}, doi = {10.1039/c7nj01921a}, author = {Valsange, Nitin G. and Wong, F. L. and Shinde, Durgaprasad and Lee, C. S. and Roy, V. A. L. and Manzhos, Sergei and Feron, K. and Chang, Samuel and Katoh, Ryuzi and Sonar, Prashant and Wadgaonkar, Prakash P.} } @article {44116, title = {Overcoming the lack of oral availability of cyclic hexapeptides: design of a selective and orally available ligand for the integrin alpha v beta 3}, journal = {Angewandte Chemie-International Edition}, volume = {56}, year = {2017}, month = {DEC}, pages = {16405-16409}, type = {Article}, abstract = {Ahighly systematic approach for the development of both orally bioavailable and bioactive cyclic N-methylated hexapeptides as high affinity ligands for the integrin alpha v beta 3 is based on two concepts: a) screening of systematically designed libraries with spatial diversity and b) masking of the peptide charge with a lipophilic protecting group. The key steps of the method are 1) initial design of a combinatorial library of Nmethylated analogues of the stem peptide cyclo(d-Ala-Ala(5)); 2) selection of cyclic peptides with the highest intestinal permeability; 3) design of sublibraries with the bioactive RGD sequence in all possible positions; 4) selection of the best ligands for RGD-recognizing integrin subtypes; 5) finetuning of the affinity and selectivity by additional Ala to Xaa substitutions; 6) protection of the charged functional groups according to the prodrug concept to regain intestinal and oral permeability; 7) proof of biological effects in mice after oral administration.}, doi = {10.1002/anie.201709709}, author = {Weinmueller, Michael and Rechenmacher, Florian and Marelli, Udaya Kiran and Reichart, Florian and Kapp, Tobias G. and Raeder, Andreas F. B. and Di Leva, Francesco Saverio and Marinelli, Luciana and Novellino, Ettore and Munoz-Felix, Jose M. and Hodivala-Dilke, Kairbaan and Schumacher, Adi and Fanous, Joseph and Gilon, Chaim and Hoffman, Amnon and Kessler, Horst} } @article {42969, title = {Phenothiazine-based D-A-π-A dyes for highly efficient dye sensitized solar cells: effect of internal acceptor and non-conjugated π-spacer on device performance}, journal = {ChemPlusChem}, volume = {82}, year = {2017}, month = {FEB}, pages = {280-286}, abstract = {Three new D-A-pi-A metal-free organic dyes based on phenothiazine as a donor (D) and non-conjugated pi-spacer were designed and synthesized. The incorporation of different {\textquoteright}internal acceptors{\textquoteright} (electron traps) such as benzothiadiazole (BTD), benzotriazole (BTA), and pyridine were shown to allow systematic tuning of the energy levels and the photophysical properties. The AI-1 dye showed lower electronic disorder compared with the other two dyes. The efficiencies achieved with AI-1, AI-2, and AI-3 dyes were 8.5\% (J(sc) = 15.42 mA cm(-2), V-oc = 0.78 V, FF = 68\%), 7\% (J(sc) = 12.8 mA cm(-2), V-oc = 0.78 V, FF = 68\%) and 6.7\% (J(sc) = 11.57 mA cm(-2), V-oc = 0.82 V, FF = 68.26 \%), respectively. The incorporation of non-conjugated phenothiazine as a p-spacer in D-A-pi-A dyes showed remarkable enhancement in the photovoltaic performance of dye-sensitized solar cell (DSSC) devices. The sealed DSSC devices with iodide/tri-iodide (I-/I-3(-) @)based liquid electrolyte showed promising stability under ambient conditions.}, doi = {10.1002/cplu.201600492}, author = {Nagane, Satyawan and Ichake, Amol and Agrawal, Ishita and Sadhanala, Aditya and Friend, Richard H. and Ogale, Satishchandra and Wadgaonkar, Prakash P.} } @article {45708, title = {(R-X-R)(4)-Motif peptides containing conformationally constrained cyclohexane-derived spacers: effect on cellular uptake}, journal = {ChemMedChem}, volume = {12}, year = {2017}, month = {NOV }, pages = {1743-1747}, type = {Article}, abstract = {

Arginine-rich peptides having the (R-X-R) n motif are among the most effective cell-penetrating peptides (CPPs). Herein we report a several-fold increase in the efficacy of such CPPs if the linear flexible spacer (-X-) in the (R-X-R) motif is replaced by constrained cyclic 1,4-substituted-cyclohexane-derived spacers. Internalization of these oligomers in mammalian cell lines was found to be an energy-dependent process. Incorporation of these constrained, non-proteinogenic amino acid spacers in the CPPs is shown to enhance their proteolytic stability.

}, keywords = {(R-X-R)-motif, cell-penetrating peptides, cellular uptake, protease stability}, issn = {1860-7179}, doi = {10.1002/cmdc.201700498}, author = {Bhosle, Govind S. and Fernandes, Moneesha} } @article {43895, title = {Solution processed cellulose/melanin films and fibres}, journal = {Green Materials }, volume = {5}, year = {2017}, month = {JUN}, type = {Article}, abstract = {Melanins constitute a class of biomacromolecules that are abundant in nature. Although they exhibit a unique range of physical and chemical properties, their intractable nature has precluded their dissolution in common solvents and facile processing into functional materials. The authors found that commercially available 40 wt\% tetrabutylammonium hydroxide (Tbah) solution could yield stable solutions of synthetic and natural melanins at ambient conditions and the dissolution rate could be accelerated by microwave radiation. Transmission electron microscopy images clearly show the disruption of the aggregated structure of melanins in Tbah. Scanning electron microscopy images of melanin/Tbah solutions precipitated in acetone revealed that melanins are dissolved and regenerated and not merely dispersed. To the best of the authors{\textquoteright} knowledge, this is the first report demonstrating a facile approach to solution processing melanins with other biopolymers, which allows leverage of many unique properties of melanins. As an illustrative example, the authors demonstrate here the successful fabrication of cellulose/melanin composite films and fibers and their significant dye absorption capacity (62\% reduction) with methylene blue.}, doi = {10.1680/jgrma.17.00003}, author = {Farsa, Ram and Pimpalkar, Nikhil and Shete, Abhijit P. and Shanmuganathan, Kadhiravan} } @article {44424, title = {Antibacterial and anti-TB tat-peptidomimetics with improved efficacy and half-life}, journal = {European Journal of Medicinal Chemistry}, volume = {152}, year = {2018}, month = {MAY}, pages = {358-369}, abstract = {Non-natural antimicrobial peptides are ideal as next-generation antibiotics because of their ability to circumvent the problems of drug resistance and in vivo instability. We report novel all-alpha- and alpha,gamma-mixed Tat peptide analogues as potential antibacterial and anti-TB agents. These peptides have broad spectrum antibacterial activities against Gram-positive (MICs 0.61 +/- 0.03 to 1.35 +/- 0.21 mu M with the peptide gamma TatM4) and Gram-negative (MICs 0.71 +/- 0.005 to 1.26 +/- 0.02 M with gamma TatM4) bacteria and are also effective against active and dormant forms of Mycobacterium tuberculosis, including strains that are resistant to rifampicin and isoniazid. The introduction of the non-natural amino acids of the study in the Tat peptide analogues results in increased resistance to degradation by proteolysis, significantly increasing their half-life. The peptides appear to inhibit bacteria by a membrane disruption mechanism, and have only a low cytotoxic effect on mammalian cells. (C) 2018 Elsevier Masson SAS. All rights reserved.}, doi = {10.1016/j.ejmech.2018.04.039}, author = {Bhosle, Govind S. and Nawale, Laxman and Yeware, Amar M. and Sarkar, Dhiman and Fernandes, Moneesha} } @article {45430, title = {CSGID solves structures and identifies phenotypes for five enzymes in toxoplasma gondii}, journal = {Frontiers in Cellular and Infection Microbiology}, volume = {8}, year = {2018}, month = {OCT}, type = {Article}, abstract = {

Toxoplasma gondii, an Apicomplexan parasite, causes significant morbidity and mortality, including severe disease in immunocompromised hosts and devastating congenital disease, with no effective treatment for the bradyzoite stage. To address this, we used the Tropical Disease Research database, crystallography, molecular modeling, and antisense to identify and characterize a range of potential therapeutic targets for toxoplasmosis. Phosphoglycerate mutase II (PGMII), nucleoside diphosphate kinase (NDK), ribulose phosphate 3-epimerase (RPE), ribose-5-phosphate isomerase (RPI), and ornithine aminotransferase (OAT) were structurally characterized. Crystallography revealed insights into the overall structure, protein oligomeric states and molecular details of active sites important for ligand recognition. Literature and molecular modeling suggested potential inhibitors and druggability. The targets were further studied with vivoPMO to interrupt enzyme synthesis, identifying the targets as potentially important to parasitic replication and, therefore, of therapeutic interest. Targeted vivoPMO resulted in statistically significant perturbation of parasite replication without concomitant host cell toxicity, consistent with a previous CRISPR/Cas9 screen showing PGM, RPE, and RPI contribute to parasite fitness. PGM, RPE, and RPI have the greatest promise for affecting replication in tachyzoites. These targets are shared between other medically important parasites and may have wider therapeutic potential.

}, issn = { 2235-2988}, doi = {10.3389/fcimb.2018.00352}, author = {Lykins, Joseph D. and Filippova, Ekaterina V and Halavaty, Andrei S. and Minasov, George and Zhou, Ying and Dubrovska, Ievgeniia and Flores, Kristin J. and Shuvalova, Ludmilla A. and Ruan, Jiapeng and El Bissati, Kamal and Dovgin, Sarah and Roberts, Craig W. and Woods, Stuart and Moulton, Jon D. and Moulton, Hong and Mcphillie, Martin J. and Muench, Stephen P. and Fishwick, Colin W. G. and Sabini, Elisabetta and Shanmugam, Dhanasekaran and Roos, David S. and Mcleod, Rima and Anderson, Wayne F. and Ngo, Huan M.} } @article {44244, title = {Detection of ciprofloxacin residues in cow milk: a novel and rapid optical beta-galactosidase-based screening assay}, journal = {Microchemical Journal}, volume = {136}, year = {2018}, month = {JAN}, pages = {128-132}, type = {Article}, abstract = {

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

}, keywords = {Antibiotic resistance, Farm animals, Fluoroquinolones, HACCP, One health, Primary production, Risk assessment and management}, issn = {0026-265X}, doi = {10.1016/j.microc.2016.12.014}, author = {Kalunke, Raviraj M. and Grasso, Gerardo and D{\textquoteright}Ovidio, Renato and Dragone, Roberto and Frazzoli, Chiara} } @article {44357, title = {Favorable 2 {\textquoteright}-substitution in the loop region of a thrombin-binding DNA aptamer}, journal = {Bioorganic \& Medicinal Chemistry Letters}, volume = {28}, year = {2018}, month = {JUN}, pages = {1765-1768}, type = {Article}, abstract = {Simple 2{\textquoteright}-OMe-chemical modification in the loop region of the 15mer G-rich DNA sequence GGTTGGTGTGGTTGG is reported. The G-quadruplex structure of this thrombin-binding aptamer (TBA), is stabilized by single modifications (T -> 2{\textquoteright}-OMe-U), depending on the position of the modification. The structural stability also renders significantly increased inhibition of thrombin-induced fibrin polymerization, a process closely associated with blood-clotting. (C) 2018 Elsevier Ltd. All rights reserved.}, doi = {10.1016/j.bmcl.2018.04.027}, author = {Awachat, Ragini and Wagh, Atish A. and Aher, Manisha and Fernandes, Moneesha and Kumar, Vaijayanti A.} } @article {45446, title = { Glycolysis is important for optimal asexual growth and formation of mature tissue cysts by Toxoplasma gondii}, journal = {International Journal for Parasitology }, volume = {48}, year = {2018}, month = {OCT}, pages = {955-968}, type = {Article}, abstract = {Toxoplasma gondii can grow and replicate using either glucose or glutamine as the major carbon source. Here, we have studied the essentiality of glycolysis in the tachyzoite and bradyzoite stages of T. gondii, using transgenic parasites that lack a functional hexokinase gene (Delta hk) in RH (Type-1) and Prugniaud (Type-II) strain parasites. Tachyzoite stage 411k parasites exhibit a fitness defect similar to that reported previously for the major glucose transporter mutant, and remain virulent in mice. However, although Prugniaud strain Delta hk tachyzoites were capable of transforming into bradyzoites in vitro, they were severely compromised in their ability to make mature bradyzoite cysts in the brain tissue of mice. Isotopic labelling studies reveal that glucose-deprived tacyzoites utilise glutamine to replenish glycolytic and pentose phosphate pathway intermediates via gluconeogenesis. Interestingly, while glutaminedeprived intracellular Delta hk tachyzoites continued to replicate, extracellular parasites were unable to efficiently invade host cells. Further, studies on mutant tachyzoites lacking a functional phosphoenolpyruvate carboxykinase (Delta pepck1) revealed that glutaminolysis is the sole source of gluconeogenic flux in glucose-deprived parasites. In addition, glutaminolysis is essential for sustaining oxidative phosphorylation in zihk parasites, while wild type (wt) and Delta pepck1 parasites can obtain ATP from either glycolysis or oxidative phosphorylation. This study provides insights into the role of nutrient metabolism during asexual propagation and development of T. gondii, and validates the versatile nature of central carbon and energy metabolism in this parasite. (C) 2018 Australian Society for Parasitology. Published by Elsevier Ltd. All rights reserved.}, issn = { 0020-7519}, doi = {10.1016/j.ijpara.2018.05.013}, author = {Shukla, Anurag and Olszewski, Kellen L. and Llinas, Manuel and Rommereim, Leah M. and Fox, Barbara A. and Bzik, David J. and Xia, Dong and Wastling, Jonathan and Beiting, Daniel and Roos, David S. and Shanmugam, Dhanasekaran} } @article {45440, title = {Ni-Catalyzed dimerization and hydroperfluoroarylation of 1,3-dienes}, journal = {Journal of Organic Chemistry}, volume = { 83 }, year = {2018}, month = {AUG}, pages = {9267-9277}, type = {Article}, doi = {10.1021/acs.joc.8b01266}, author = {Iwasaki, Takanori and Min, Xin and Fukuoka, Asuka and Zhu, Longzhi and Qiu, Renhua and Yang, Tao and Ehara, Masahiro and Sudalai, Arumugam and Kambe, Nobuaki} } @article {44597, title = {N-Methylation of isoDGR peptides: discovery of a selective alpha 5 beta 1-integrin ligand as a potent tumor imaging agent}, journal = {Journal of Medicinal Chemistry}, volume = {61}, year = {2018}, month = {MAR}, pages = {2490-2499}, type = {Article}, abstract = {

Specific targeting of the integrin subtype alpha 5 beta 1 possesses high potential in cancer diagnosis and therapy. Through sequential N-methylation, we successfully converted the biselective alpha 5 beta 1/alpha v beta 6 peptide c(phg-isoDGR-k) into a potent peptidic RGD binding aSfil subtype selective ligand c(phg-isoDGR-(NMe)k). Nuclear magnetic resonance spectroscopy and molecular modeling clarified the molecular basis of its improved selectivity profile. To demonstrate its potential in vivo, c(phg-isoDGR-(NMe)k) was trimerized with the chelator TRAP and used as a positron-emission tomography tracer for monitoring alpha 5 beta 1 integrin expression in a M21 mouse xenograft.

}, issn = {0022-2623}, doi = {10.1021/acs.jmedchem.7b01752}, author = {Kapp, Tobias G. and Di Leva, Francesco Saverio and Notni, Johannes and Raeder, Andreas F. B. and Fottner, Maximilian and Reichart, Florian and Reich, Dominik and Wurzer, Alexander and Steiger, Katja and Novellino, Ettore and Marelli, Udaya Kiran and Wester, Hans-Juergen and Marinelli, Luciana and Kessler, Horst} } @article {44643, title = {Repeated photoporation with graphene quantum dots enables homogeneous labeling of live cells with extrinsic markers for fluorescence microscopy}, journal = {Light-Science \& Applications}, volume = {7}, year = {2018}, month = {AUG}, pages = {47}, abstract = {

In the replacement of genetic probes, there is increasing interest in labeling living cells with high-quality extrinsic labels, which avoid over-expression artifacts and are available in a wide spectral range. This calls for a broadly applicable technology that can deliver such labels unambiguously to the cytosol of living cells. Here, we demonstrate that nanoparticle-sensitized photoporation can be used to this end as an emerging intracellular delivery technique. We replace the traditionally used gold nanoparticles with graphene nanoparticles as photothermal sensitizers to permeabilize the cell membrane upon laser irradiation. We demonstrate that the enhanced thermal stability of graphene quantum dots allows the formation of multiple vapor nanobubbles upon irradiation with short laser pulses, allowing the delivery of a variety of extrinsic cell labels efficiently and homogeneously into live cells. We demonstrate high-quality time-lapse imaging with confocal, total internal reflection fluorescence (TIRF), and Airyscan super-resolution microscopy. As the entire procedure is readily compatible with fluorescence (super resolution) microscopy, photoporation with graphene quantum dots has the potential to become the long-awaited generic platform for controlled intracellular delivery of fluorescent labels for live-cell imaging.

}, issn = {2047-7538}, doi = {10.1038/s41377-018-0048-3}, author = {Liu, Jing and Xiong, Ranhua and Brans, Toon and Lippens, Saskia and Parthoens, Eef and Zanacchi, Francesca Cella and Magrassi, Raffaella and Singh, Santosh K. and Kurungot, Sreekumar and Szunerits, Sabine and Bove, Hannelore and Ameloot, Marcel and Fraire, Juan C. and Teirlinck, Eline and Samal, Sangram Keshari and De Rycke, Riet and Houthaeve, Gaelle and De Smedt, Stefaan C. and Boukherroub, Rabah and Braeckmans, Kevin} } @article {44563, title = {Revisiting amino acids and peptides as anti-glycation agents}, journal = {Medchemcomm}, volume = {9}, year = {2018}, month = {APR}, pages = {614-624}, abstract = {

The importance of controlling or preventing protein glycation cannot be overstated and is of prime importance in the treatment of diabetes and associated complications including Alzheimer{\textquoteright}s disease, cataracts, atherosclerosis, kidney aliments among others. In this respect, simple molecules such as amino acids and peptides hold much promise both in terms of ease and scale-up of synthesis as well as in relation to negligible/low associated toxicity. In view of this, a comprehensive account of literature reports is presented, that documents the anti-glycation activity of natural and non-natural amino acids and peptides. This review also discusses the chemical reactions involved in glycation and the formation of advanced glycation end-products (AGEs) and possible/probable intervention sites and mechanism of action of the reported amino acids/peptides. This aspect of amino acids/peptides adds to their growing importance in medicinal and therapeutic applications.

}, issn = {2040-2503}, doi = {10.1039/c7md00514h}, author = {Chilukuri, H. and Kulkarni, Mahesh J. and Fernandes, M.} } @article {45402, title = {Spatial-temporal spectroscopy characterizations and electronic structure of methylammonium perovskites}, journal = {MRS Communications}, volume = {8}, year = {2018}, month = {SEP}, pages = {961-969}, type = {Article}, abstract = {

Using time-resolved laser-scanning confocal microscopy and ultrafast optical pump/THz probe spectroscopy, we measure photoluminescence (PL) and THz-conductivity in perovskite micro-crystals and films. PL quenching and lifetime variations occur from local heterogeneity. Ultrafast THz-spectra measure sharp quantum transitions from excitonic Rydberg states, providing weakly bound excitons with a binding energy of similar to 13.5 meV at low temperatures. Ab-initio electronic structure calculations give a direct band gap of 1.64 eV, a dielectric constant of similar to 18, heavy electrons, and light holes, resulting in weakly bound excitons, consistent with the binding energies from the experiment. The complementary spectroscopy and simulations reveal fundamental insights into perovskite light-matter interactions.

}, doi = {10.1557/mrc.2018.114}, author = {Liu, Zhaoyu and Bhamu, K. C. and Luo, Liang and Shah, Satvik and Park, Joong-Mok and Cheng, Di and Long, Men and Biswas, Rana and Fungara, F. and Shiner, Ruth and Shiner, Joseph and Vela, Javier and Wang, Jigang} } @article {45523, title = {Structural characterization and magnetic properties of undoped and copper-doped cobalt ferrite nanoparticles prepared by the octanoate coprecipitation route at very low dopant concentrations}, journal = {RSC Advances}, volume = {8}, year = {2018}, month = {NOV}, pages = {38621-38630}, abstract = {Nanoparticles of undoped and copper-doped cobalt ferrite Co1-xCuxFe2O4 at very low dopant concentrations (x = 0; 0.02; 0.04; 0.06; 0.08) were successfully synthesized by pyrolysis of the corresponding hetero metal octanoate precursors obtained via coprecipitation using the octanoate ligand as precipitating agent. The precursors were then characterized by FTIR, ICP-AES and TG-DTA analyses and the results reveal the formation of a copper-cobalt-iron hydroxooctanoate represented by the formula [Co1-xCuxFe2(C8H15O2)6(OH)2{\textperiodcentered}2H2O]. The decomposition products obtained upon pyrolysis in air at 400 {\textdegree}C for 3 h were characterized by FTIR, XRD, SEM, TEM, XPS and VSM analyses. FTIR and XRD analyses showed the formation of a single phase mixed spinel ferrite while TEM analysis showed that the particles have a spherical shape with a mean size of 20 nm and form spherical agglomerates with sizes reaching 500 nm in some cases as the SEM images show. The chemical states of the metallic species in the samples were revealed by XPS to be Cu2+, Co2+ and Fe3+. These results combined with XRD confirmed the mixed spinel structure, Co1-xCuxFe2O4 in which Cu2+ ions substitute Co2+ ions in tetrahedral sites for x lower than 0.06 and in octahedral sites for x between 0.06 and 0.08. Magnetic parameters such as saturation magnetization (Ms), coercivity (Hc), remanent magnetization (Mr), magnetocrystalline anisotropy constant (K) and reduced magnetization (Mr/Ms), obtained from magnetic hysteresis loops measured at room temperature, are in agreement with this mixed spinel structure and also indicate that these materials are ferromagnetic and could be good candidates for applications in biomedicine and in microwave devices. }, author = {Kamta Tedjieukeng, H.M. and Tsobnang, P.K. and Fomekong, R.L. and Etape, E.P. and Joy, P.A. and Delcorte, A. and Lambi, J.N.} } @article {44188, title = {Superior HIV-1 TAR binders with conformationally constrained R52 arginine mimics in the Tat(48-57) peptide}, journal = {Chemmedchem}, volume = {13}, year = {2018}, month = {FEB }, pages = {220-226}, type = {Article}, abstract = {

We report a 100-fold increase in binding affinity of the Tat(48-57) peptide to HIV-1 transcriptional activator-responsive element (TAR) RNA by replacing Arg52, an essential and critical residue for Tat{\textquoteright}s specific binding, with (2S,4S)-4-guanidinoproline. The resulting Tat1M peptide is a far superior binder than Tat1M, a peptide containing another conformationally constrained arginine mimic, (2S,4S)-4-amino-N-(3-guanidinopropyl)proline, or even the control Tat peptide (CtrlTat) itself. Our observations are supported by circular dichroism (CD), isothermal titration calorimetry (ITC), gel electrophoresis and UV spectroscopy studies. Molecular dynamics simulations suggest increased interactions between the more compact Tat1M and TAR RNA, relative to CtrlTat. The CD signature of the RNA itself remains largely unchanged upon binding of the peptides. The Tat mimetics further have better cell uptake properties than the control Tat peptide, thus increasing their potential application as specific TAR-binding molecules.

}, keywords = {antiviral agents, arginine mimics, RNA, Tat peptide analogues, Tat-TAR binding}, issn = {1860-7179}, doi = {10.1002/cmdc.201700653}, author = {Bhosle, Govind S. and Kharche, Shalmali and Kumar, Santosh and Sengupta, Durba and Maiti, Souvik and Fernandes, Moneesha} } @article {44480, title = {Thermo thickening behavior of MPEG-b-PCL grafted poly(acrylic acid): a molecular insight}, journal = {Polymer}, volume = {148}, year = {2018}, month = {JUL}, pages = {138-148}, type = {Journal Article}, abstract = {

We report on the synthesis and characterization of a new thermothickening polymer (PAA-g-(MPEG-b-PCL)) based on the grafting of a block copolymer of mono methoxy poly (ethylene glycol){\textendash}b-poly (caprolactone) (MPEG-b-PCL) onto poly (acrylic acid) (PAA). Rheological experiments reveal that aqueous solutions of PAA-g-(MPEG-b-PCL) exhibit interesting irreversible thermothickening behavior above a certain polymer concentration and critical temperature. Light scattering experiments show that increasing temperature induces hydrophobic associations and subsequent aggregation leading to gel formation which is irreversible. The mechanism of thermo thickening was examined at the molecular level by NMR methods which indicated unassembled and assembled environments of the MPEG-b-PCL grafts. On heating, interactions between the graft side chains are significantly enhanced and molecular mobility in the assembled microdomains is reduced. The stable well ordered microdomains that are formed on heating are retained on cooling thus, leading to irreversible gelation.

}, keywords = {Hydrophobically modified poly (acrylic acid), Light scattering, Methoxy polyethylene glycol-b-polycaprolactone (MPEG-b-PCL) copolymer, Rheology, Thermo gelation}, issn = {323861}, doi = {10.1016/j.polymer.2018.06.031}, author = {Tiwari, Neha}, editor = {Shedge, Aarti} } @article {45351, title = {Total synthesis of (+)-trans- dihydronarciclasine from (+)-7-azabicyclo[2.2.1]heptanone}, journal = {Tetrahedron }, volume = {74}, year = {2018}, month = {SEP}, pages = {5752-5757}, type = {Article}, abstract = {

A concise asymmetric total synthesis of Amaryllidaceae alkaloid (+)-trans-dihydronarciclasine is accomplished starting from optically pure 7-azabicyclo[2.2.1]heptanone scaffold in 13 linear steps. Key features of the strategy include substrate-directed stereoselective installation of the trans B-C ring junction and regioselective Wacker-type internal olefin oxidation to provide a rapid access to all hydroxyl functionalities over the key cyclohexane ring in a stereocontrolled manner. (C) 2018 Elsevier Ltd. All rights reserved.

}, doi = {10.1016/j.tet.2018.08.016}, author = {Pandey, Ganesh and Fernandes, Rushil and Dey, Debasis and Majumder, Binoy} } @article {45429, title = {Understanding conformational dynamics of complex lipid mixtures relevant to biology}, journal = {Journal of membrane biology}, volume = {251}, year = {2018}, month = {DEC}, pages = {609-631}, type = {Article}, abstract = {This is a perspective article entitled "Frontiers in computational biophysics: understanding conformational dynamics of complex lipid mixtures relevant to biology" which is following a CECAM meeting with the same name.}, issn = {0022-2631 }, doi = {10.1007/s00232-018-0050-y}, author = {Friedman, Ran and Khalid, Syma and Aponte-Santamaria, Camilo and Arutyunova, Elena and Becker, Marlon and Boyd, Kevin J. and Christensen, Mikkel and Coimbra, Joao T. S. and Concilio, Simona and Daday, Csaba and van Eerden, Floris J. and Fernandes, Pedro A. and Graeter, Frauke and Hakobyan, Davit and Heuer, Andreas and Karathanou, Konstantina and Keller, Fabian and Lemieux, M. Joanne and Marrink, Siewert J. and May, Eric R. and Mazumdar, Antara and Naftalin, Richard and Pickholz, Monica and Piotto, Stefano and Pohl, Peter and Quinn, Peter and Ramos, Maria J. and Schiott, Birgit and Sengupta, Durba and Sessa, Lucia and Vanni, Stefano and Zeppelin, Talia and Zoni, Valeria and Bondar, Ana-Nicoleta and Domene, Carmen} } @article {46346, title = {2 {\textquoteleft}-5 {\textquoteleft}-Isomerically linked thrombin-binding aptamer (isoTBA) forms a stable unimolecular parallel G-quadruplex in the presence of Sr2+ Ions}, journal = {ChemistrySelect}, volume = {4}, year = {2019}, month = {SEP }, pages = {10668-10673}, type = {Article}, abstract = {

The ability of the isomeri 2 {\textquoteleft}-5 {\textquoteleft}-phosphodiester-linked thrombin-binding DNA aptamer pentadecamer G(2)T(2)G(2)TGTG(2)T(2)G(2) (isoTBA), to fold into G-quadruplex structures in the presence of different mono- and divalent cations is reported. Strikingly, Sr2+ ions cause isoTBA to fold into a stable parallel unimolecular G-quadruplex, in contrast to the antiparallel unimolecular G-quadruplex fold observed in the presence of K+. IsoTBA being advantageously more stable than TBA to nuclease degradation, may thus be useful in the selective detection of Sr2+ ions, which it can sense with a detection limit of similar to 55 mu M.

}, keywords = {2 {\textquoteleft}-5 {\textquoteleft}-phosphodiester, parallel DNA G-quadruplex, strontium binding, thrombin-binding aptamer, unimolecular G-quadruplex}, issn = {2365-6549}, doi = {10.1002/slct.201902005}, author = {Wagh, Atish A. and Fernandes, Moneesha} } @article {46113, title = {Azadirachtin-A from azadirachta indica impacts multiple biological targets in cotton bollworm helicoverpa armigera}, journal = {ACS Omega}, volume = {4}, year = {2019}, month = {MAY}, pages = {9531-9541}, type = {Article}, abstract = {

Azadirachtin-A (AzaA) from the Indian neem tree (Azadirachta indica) has insecticidal properties; however, its molecular mechanism remains elusive. The {\textquoteleft}{\textquoteleft}targeted and nontargeted proteomic profiling{\textquoteright}{\textquoteright}, metabolomics, matrix-assisted laser desorption/ionization time of flight (MALDI-TOF) imaging, gene expression, and in silico analysis provided clues about its action on Helicoverpa armigera. Fourth instar H. armigera larvae fed on AzaA-based diet (AzaD) suffered from significant mortality, growth retardation, reduced larval mass, complications in molting, and prolonged development. Furthermore, death of AzaD-fed larvae was observed with various phenotypes like bursting, blackening, and half-molting. Liquid chromatography-mass spectrometry (LC-MS) data showed limited catabolic processing of ingested AzaA and dramatic alternations of primary metabolism in H. armigera. MALDI-TOF imaging indicated the presence of AzaA in midgut of H. armigera. In the gut, out of 79 proteins identified, 34 were upregulated, which were related to digestion, immunity, energy production, and apoptosis mechanism. On the other hand, 45 proteins were downregulated, including those from carbohydrate metabolism, lipid metabolism, and energy transfer. In the hemolymph, 21 upregulated proteins were reported to be involved in immunity, RNA processing, and mRNA-directed protein synthesis, while 7 downregulated proteins were implicated in energy transfer, hydrolysis, lipid metabolism, defense mechanisms, and amino acid storage-related functions. Subsequently, six target proteins were identified using labeled AzaA that interacted with whole insect proteins. In silico analysis suggests that AzaA could be efficiently accommodated in the hydrophobic pocket of juvenile hormone esterase and showed strong interaction with active site residues, indicating plausible targets of AzaA in H. armigera. Quantitative polymerase chain reaction analysis suggested differential gene expression patterns and partly corroborated the proteomic results. Overall, data suggest that AzaA generally targets more than one protein in H. armigera and hence could be a potent biopesticide.

}, issn = {2470-1343}, doi = {10.1021/acsomega.8b03479}, author = {Dawkar, Vishal V. and Barage, Sagar H. and Barbole, Ranjit S. and Fatangare, Amol and Grimalt, Susana and Haldar, Saikat and Heckel, David G. and Gupta, Vidya S. and Thulasiram, Hirekodathakallu V. and Svatos, Ales. and Giri, Ashok P.} } @article {46434, title = {Chiral separation of styrene oxides supported by enantiomeric tetrahedral neutral Pd(II) cages}, journal = {Inorganic Chemistry}, volume = {58}, year = {2019}, month = {NOV}, pages = {15017-15020}, type = {Article}, abstract = {

The separation of enantiomers is of considerable importance in the preparation of the compounds of biological interests, catalysis, and drug development. Here, we report a novel enantioseparation of styrene epoxides (SOs) resolved in the presence of a pair of enantio-enriched tetrahedral cages. Chiral neutral cages of formula [(Pd3X*)(4)(C6O4Cl2)(6)] ([X*](3-) = RRR-or SSS-[PO(N(*CH(CH3)Ph)(3)](3)) are constructed from Pcl, building units supported by tris(imido)phosphate trianions and chloranilate linkers. These cages exhibit considerable enantioselective separation capabilities toward a series of styrene epoxides via a crystallization inclusion method. A highest enantiomeric excess (ee) value of up to 80\% is achieved for the (R)-4-fluorostyrene oxide.

}, issn = {0020-1669}, doi = {10.1021/acs.inorgchem.9b02389}, author = {Rajasekar, Prabhakaran and Pandey, Swechchha and Ferrara, Joseph D. and Del Campo, Mark and Le Magueres, Pierre and Boomishankar, Ramamoorthy} } @article {46234, title = {Detection of toxic metal ions Pb2+ in water using SiO2@Au core-shell nanostructures: A simple technique for water quality monitoring}, journal = {Chemical Physics Letters}, volume = {732}, year = {2019}, month = {OCT}, type = {Article}, abstract = {

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

}, doi = {10.1016/j.cplett.2019.136635}, author = {Daware, Krishna and Kasture, Manasi and Kalubarme, Ramchandra and Shinde, Rakesh and Patil, Kashinath and Suzuki, Norihiro and Terashima, Chiaki and Gosavi, Suresh and Fujishim, Akira} } @article {46227, title = {Discovery of a novel oxadiazine derivative of glucocorticoids endowed with DNA binding activities and molecular docking studies}, journal = {Journal of Taibah University for Science}, volume = {13}, year = {2019}, month = {APR}, pages = {536-546}, type = {Article}, abstract = {

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

}, doi = {10.1080/16583655.2019.1603575}, author = {Sultanat and Ali, Abad and Asif, Mohd and Rizvi, Asim and Farhan, Mohd and Zaman, Shamsuz} } @article {46049, title = {Phyto-inspired cyclic peptides derived from plant Pin-II type protease inhibitor reactive center loops for crop protection from insect pests}, journal = {Biochimica ET Biophysica Acta-General Subjects}, volume = {1863}, year = {2019}, month = {AUG}, pages = {1254-1262}, type = {Article}, abstract = {

Background: Natural defence of plants against insect pests involves protease inhibitors (PIs) that interfere with insect digestive proteases. Pin-II type plant PIs are wound inducible upon insect damage and possess multiple inhibitory repeat domains that can inhibit trypsin and chymotrypsin-like proteases in the insect midgut. Yet, their agricultural ex-vivo application is limited due to large molecular size and environmental instability, which could be overcome by small peptides. Methods: Bicyclic peptides were designed by grafting Pin-II PIs derived reactive center loop (RCL) on synthetic tris(bromomethyl)benzene scaffold. In vitro binding with trypsin-like proteases was evaluated by biochemical and biophysical assays, followed by molecular dynamics simulations. In vivo effects on two major lepidopteran insect pests, Helicoverpa armigera and Spodoptera litura were studied upon feeding with peptide treated leaves. Affinity based pull down assays were used to identify target proteins in insect gut. Results: Bicyclic RCLs showed ten-fold enhanced protease inhibition compared to their linear counterparts. They exhibited feeding deterrence and growth reduction of lepidopteran insects. Bicyclic peptides predominantly interact with midgut serine proteases. Possible binding modes involve simultaneous interaction with the active site and specificity-determining residues of insect gut trypsin. Conclusion: Bicyclic peptides are potent inhibitors of serine proteases in the insect midgut. They cause feeding aversion and larval growth retardation. Bi-domain cyclic peptides interact with two sites on trypsin, leading to enhanced efficacy over linear RCL peptides. General significance: Bicyclic peptides mimic natural PIs by inhibiting insect proteases leading to growth reduction, thus, could be used as pest control molecules in agriculture.

}, keywords = {Cyclic peptide, Lepidoptera, Pest control, protease inhibitor, Reactive loop}, issn = {0304-4165}, doi = {10.1016/j.bbagen.2019.05.003}, author = {Sailthedkar, Nidhi S. and Joshi, Rakesh S. and Yadav, Amit K. and Seal, Shubhendu and Fernandes, Moneesha and Giri, Ashok P.} } @article {46200, title = {p-Nitrophenylcarbonates: a new class of compounds for chemodosimetric colorimetric fluoride anion sensing detectable by the naked eye}, journal = {ChemistrySelect}, volume = {4}, year = {2019}, month = {FEB}, pages = {1830-1833}, type = {Article}, abstract = {

A new class of compounds containing the p-nitrophenylcarbonate motif is reported, that can selectively sense fluoride anions over other halide anions with a detection limit ranging from 0.29 to 0.48 mu M. The fluoride ion acts as nucleophile, leading to the liberation of p-nitrophenol, that is easily detectable and quantifiable colorimetrically.

}, keywords = {colorimetric sensing, p-nitrophenyl carbonate, selective fluoride detection}, issn = {2365-6549}, doi = {10.1002/slct.201803103}, author = {Yadav, Amit Kumar and Chilukuri, Harsha and Kumari, Linthoinganbi Raj and Karthikeyan, Muthukumarasamy and Fernandes, Moneesha} } @article {46442, title = {Semirational design and engineering of grapevine glucosyltransferases for enhanced activity and modified product selectivity}, journal = {Glycobiology}, volume = {29}, year = {2019}, month = {NOV}, pages = {765-775}, type = {Article}, abstract = {

Uridine diphosphate-dependent glycosyltransferases (UGTs) catalyze the transfer of a diversity of sugars to several acceptor molecules and often exhibit distinct substrate specificity. Modulation of glycosyltransferases for increased catalytic activity and altered substrate or product specificity are the key manipulations for the biotechnological use of glycosyltransferases in various biosynthetic processes. Here, we have engineered the binding pocket of three previously characterized Vitis vinifera glycosyltransferases, UGT88F12, UGT72B27 and UGT92G6, by structure-guided in silico mutagenesis to facilitate the interactions of active site residues with flavonol glucosides and thus modify substrate specificity and activity. Site-directed mutagenesis at selected sites, followed with liquid chromatography-mass spectrometry based activity assays, exhibited that mutant UGTs were altered in product selectivity and activity as compared to the wild-type enzymes. Mutant UGTs produced larger amounts of flavonol di-monosaccharide glucosides, which imply that the mutations led to structural changes that increased the volume of the binding pocket to accommodate a larger substrate and to release larger products at ease. Mutants showed increased activity and modified product specificity. Thus, structure-based systematic mutations of the amino acid residues in the binding pocket can be explored for the generation of engineered UGTs for diverse biotechnological applications.

}, keywords = {flavonol, Glycosyltransferase, in silico analysis, Mutagenesis, selectivity}, issn = {0959-6658}, doi = {10.1093/glycob/cwz056}, author = {Joshi, Rakesh and Trinkl, Johanna and Haugeneder, Annika and Haertl, Katja and Franz-Oberdorf, Katrin and Giri, Ashok and Hoffmann, Thomas and Schwab, Wilfried} } @article {46244, title = { Temperature-dependent phonon dynamics of supported and suspended monolayer tungsten diselenide }, journal = {AIP Advances}, volume = {9}, year = {2019}, month = {AUG}, type = {Article}, abstract = {

Two-dimensional materials exhibit great potential for high-performance electronics applications and the knowledge of their thermal properties is extremely necessary, since they are closely related to efficient heat dissipation and electron-phonon interactions. In this study we report the temperature-dependence of the out-of-plane A(1g) Raman mode of suspended and supported CVD-grown single-crystalline tungsten diselenide (WSe2) monolayer. The A(1g) phonon wavenumber is linearly red-shifted for temperature ranging from 98 to 513 K, with first-order temperature coefficients beta of -0.0044 and -0.0064 cm(-1)/K for suspended and supported monolayer WSe2, respectively. The higher beta module value for supported sample is attributed to the increase of the phonon anharmonicity due to the phonon scattering with the surface roughness of the substrate. Our analysis of the temperature-dependent phonon dynamics reveal the influence of the substrate on thermal properties of monolayer WSe2 and provide fundamental information for developing of atomically-thin 2D materials devices. (C) 2019 Author(s).

}, doi = {10.1063/1.5118004}, author = {Carvalho, Thais C. V. and Araujo, Francisco D. V. and dos Santos, Clenilton Costa and Alencar, Luciana M. R. and Ribeiro-Soares, Jenaina and Late, Dattatray J. and Lobo, Anderson Oliveira and Souza Filho, Antonio Gomes and Alencar, Rafael S. and Viana, Bartolomeu C.} } @article {46614, title = {Bacterial biofilm formation using PCL/curcumin electrospun fibers and its potential use for biotechnological applications}, journal = {Materials}, volume = {13}, year = {2020}, month = {DEC}, pages = {5556}, type = {Article}, abstract = {

Electrospun nanofibers are used for many applications due to their large surface area, mechanical properties, and bioactivity. Bacterial biofilms are the cause of numerous problems in biomedical devices and in the food industry. On the other hand, these bacterial biofilms can produce interesting metabolites. Hence, the objective of this study is to evaluate the efficiency of poly (x190;- caprolactone)/Curcumin (PCL/CUR) nanofibers to promote bacterial biofilm formation. These scaffolds were characterized by scanning electron microscopy (SEM), which showed homogeneous fibers with diameters between 441-557 nm; thermogravimetric analysis and differential scanning calorimetry (TGA and DSC) demonstrated high temperature resilience with degradation temperatures over \>350 degrees C; FTIR and H-1-NMR serve as evidence of CUR incorporation in the PCL fibers. PCL/CUR scaffolds successfully promoted the formation of Escherichia coli, Staphylococcus aureus and Pseudomonas aeruginosa biofilms. These results will be valuable in the study of controlled harvesting of pathogenic biofilms as well as in metabolites production for biotechnological purposes.

}, keywords = {Bacteria, curcumin, electrospinning, Escherichia coli, Pseudomona aeruginosa, Staphylococcus aureus}, doi = {10.3390/ma13235556}, author = {Pompa-Monroy, Daniella Alejandra and Figueroa-Marchant, Paulina Guadalupe and Dastager, Syed G. and Thorat, Meghana Namdeo and Iglesias, Ana Leticia and Miranda-Soto, Valentin and Perez-Gonzalez, Graciela Lizeth and Villarreal-Gomez, Luis Jesus} } @article {46930, title = {Highly sensitive label-free bio-interfacial colorimetric sensor based on silk fibroin-gold nanocomposite for facile detection of chlorpyrifos pesticide}, journal = {Scientific Reports}, volume = {10}, year = {2020}, month = {MAR}, pages = {4198}, type = {Article}, abstract = {

Herein, the preparation of gold nanoparticles-silk fibroin (SF-AuNPs) dispersion and its label-free colorimetric detection of the organophosphate pesticide, namely chlorpyrifos, at ppb level are reported. The silk fibroin solution was extracted from B. mori silk after performing degumming, dissolving and dialysis steps. This fibroin solution was used for synthesis of gold nanoparticles in-situ without using any external reducing and capping agent. X-ray Diffractometry (XRD), Field Emission Transmission Electron Microscopy (FETEM) along with Surface Plasmon Resonance based optical evaluation confirmed generation of gold nanoparticles within SF matrix. The resultant SF-AuNPs dispersion exhibited rapid and excellent colorimetric pesticide sensing response even at 10 ppb concentration. Effect of additional parameters viz. pH, ionic concentration and interference from other pesticide samples was also studied. Notably, SF-AuNPs dispersion exhibited selective colorimetric pesticide sensing response which can be calibrated. Furthermore, this method was extended to various simulated real life samples such as tap water, soil and agricultural products including plant residues to successfully detect the presence of chlorpyrifos pesticide. The proposed colorimetric sensor system is facile yet effective and can be employed by novice rural population and expert researchers alike. It can be exploited as preliminary tool for label-free colorimetric chlorpyrifos pesticide sensing in water and agricultural products.

}, issn = {2045-2322}, doi = {10.1038/s41598-020-61130-y}, author = {Mane, Pramod C. and Shinde, Manish D. and Varma, Sanjana and Chaudhari, Bhushan P. and Fatehmulla, Amanullah and Shahabuddin, M. and Amalnerkar, Dinesh P. and Aldhafiri, Abdullah M. and Chaudhari, Ravindra D.} } @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 {46999, title = {Methoxymethyl threofuranosyl thymidine (4 {\textquoteleft}-MOM-TNA-T) at the T7 position of the thrombin-binding aptamer boosts anticoagulation activity, thermal stability, and nuclease resistance}, journal = {ACS Omega}, volume = {5}, year = {2020}, month = {JAN }, pages = {498-506}, type = {Article}, abstract = {

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

}, issn = {2470-1343}, doi = {10.1021/acsomega.9b03042}, author = {Varada, Manojkumar and Aher, Manisha and Erande, Namrata and Kumar, Vaijayanti A. and Fernandes, Moneesha} } @article {46751, title = {Nonenzymatic glucose detection in human serum using Ni nanoparticles decorated reduced graphene oxide}, journal = {Science of Advanced Materials}, volume = {12}, year = {2020}, month = {AUG}, pages = {1125-1136}, type = {Article}, abstract = {

Reduced Graphene oxide (RGO) decorated with Ni nanoparticles (NiNPs) composites, have been successfully synthesized using a simple hydrothermal method and possessing excellent electrocatalytic activity towards glucose oxidation. The morphological and structural features of RGO-Ni nanocomposites were characterized by field emission scanning electron microscopy (FESEM), transmission electron microscopy (TEM), X-ray diffraction (XRD), Raman spectroscopy, X-ray photoelectron spectroscopy (XPS) and energy dispersive spectroscopy (EDS). From TEM, we observed that NiNPs were anchored on RGO sheets. Cyclic Voltammetric (CV) study revealed that the electrocatalytic activity of RGO-Ni nanocomposite with 20\% Ni loading (RGONi-20) towards glucose oxidation is better than that shown by bare Glassy Carbon Electrode (GCE), RGO, bare NiNPs, RGONi10 and RGONi-30. The prepared nanocomposites exhibited fast electrocatalytic response (\<5 s) towards glucose oxidation. Amperometric study indicates that the present glucose sensor have exhibited excellent performance by offering a lowest detection limit as 5.1 mu M, with linier range from 2 to 5000 mu M and high sensitivity of 896.67 mu A mM(-1) cm(-2). Interference from different anticipatable electroactive substances such as ascorbic acid (AA), uric acid (UA) and dopamine (DA) is not observed. Furthermore, the application of the as prepared sensor was successfully demonstrated for the detection of glucose in human serum and results were comparable to presently used nonenzymatic technique. RGONi-20 nanocomposite electrode holds great promise for the development of biosensors and other electrochemical devices.

}, keywords = {Electrochemical, Glucose Sensor, Graphene-Nickel Nanoparticles, hydrothermal, Nanocomposite, Nonenzymatic}, issn = {1947-2935}, doi = {10.1166/sam.2020.3776}, author = {Waichal, Rupali and Bhirud, Ashwini and Fouad, H. and Gosavi, Suresh and Ashokkumar, Muthupandian} } @article {46612, title = {Preparation, spectroscopic characterization, theoretical investigations, and in vitro anticancer activity of Cd(II), Ni(II), Zn(II), and Cu(II) complexes of 4(3H)-quinazolinone-derived schiff base}, journal = {Molecules}, volume = {25}, year = {2020}, month = {DEC}, pages = {5973}, type = {Article}, abstract = {

Herein, we report the synthesis and characterization of a new Schiff base ligand 3-[[(E)-(3-hydroxyphenyl)-methylidene]amino]-2-methyl-quinazolin-4(3 H)-one (HAMQ) and its Cd(II), Ni(II), Zn(II), and Cu(II) complexes (C-1-C-4). The ligand HAMQ was synthesized by reacting 3-hydroxybenzaldehyde and 3-amino-2-methyl-4(3H)-quinazolinone in a 1:1 molar ratio. The structure of the ligand and its complexes (C-1-C-4) were evaluated using ultraviolet (UV)-visible (Vis) light spectroscopy, H-1-NMR, Fourier-transform infrared (FT-IR) spectroscopy, MS, elemental analysis, conductance data, and thermogravimetric analysis (TGA). The characterization results suggested that the bidentate ligand, HAMQ, coordinated to the metal center through the lactum oxygen and the azomethine nitrogen. Moreover, all the metal complexes were analyzed using powder X-ray diffraction studies, which revealed that all of them belong to a triclinic crystal system. The research was supplemented by density functional theory (DFT) studies on the IR and UV-Vis spectra, as well as the chemical reactivity of the HAMQ and its four metallic derivatives making use of conceptual density functional theory (CDFT) by means of KID (Koopmans in DFT) methodology. The synthesized complexes displayed significant in vitro anticancer activity against human cancer cell lines (HeLa and HCT-115).

}, keywords = {3-quinolin-4(3H)-one, chemical reactivity properties, conceptual DFT, Metal complexes, spectral studies}, doi = {10.3390/molecules25245973}, author = {Ashok, Ubale Panchsheela and Kollur, Shiva Prasad and Anil, Nishad and Arun, Bansode Prakash and Jadhav, Sanjay Namdev and Sarsamkar, Sanjay and Helavi, Vasant Baburao and Srinivasan, Asha and Kaulage, Sandeep and Veerapur, Ravindra and Al-Rashed, Sarah and Syed, Asad and Ortega-Castro, Joaquin and Frau, Juan and Flores-Holguin, Norma and Glossman-Mitnik, Daniel} } @article {46656, title = {Structure and regulation of SWEET transporters in plants: an update}, journal = {Plant Physiology and Biochemistry}, volume = {156}, year = {2020}, month = {NOV}, pages = {1-6}, type = {Review}, abstract = {

Sugar will eventually be exported transporters (SWEETs), a novel family of sugar transporters found in both eukaryotes and prokaryotes, facilitate sugar flux across the cell membrane. Although these transporters were first discovered in plants, their homologs have been reported in different organisms. SWEETs have critical roles in various developmental processes, including phloem loading, nectar secretion, and pathogen nutrition. The structure of bacterial homologs, called SemiSWEETs, has been well studied thus far. Here, we provide an overview of SWEET protein structure and dynamic function by analyzing the solved crystal structures and predicted models that are available for a few SWEETs in a monocot plant (rice) and dicot plant (Arabidopsis thaliana). Despite the advancement in structure-related studies, the regulation of SWEETs remains unknown. In light of reported regulatory mechanisms of a few other sugar transporters, we propose the regulation of SWEETs at the post-translational level. We then enumerate the potential post-translational modification sites in SWEETs using computational tools. Overall, in this review, we critically analyze SWEET protein structure in plants to predict the post-translational regulation of SWEETs. Such findings have a direct bearing on plant nutrition and defense and targeting the regulation at these levels will be important in crop improvement.

}, keywords = {oligomerization, Phosphorylation, Post-translational modification, Sugar transporters, Sugar will eventually be exported transporters}, issn = {0981-9428}, doi = {10.1016/j.plaphy.2020.08.043}, author = {Anjali, Anjali and Fatima, Urooj and Manu, M. S. and Ramasamy, Sureshkumar and Senthil-Kumar, Muthappa} } @article {47793, title = {Bibliometric analysis of named entity recognition for chemoinformatics and biomedical information extraction of ovarian cancer}, journal = {Library Philosophy and Practice }, year = {2021}, month = {APR}, type = {Article}, abstract = {With the massive amount of data that has been generated in the form of unstructured text documents, Biomedical Named Entity Recognition (BioNER) is becoming increasingly important in the field of biomedical research. Since currently there does not exist any automatic archiving of the obtained results, a lot of this information remains hidden in the textual details and is not easily accessible for further analysis. Hence, text mining methods and natural language processing techniques are used for the extraction of information from such publications.Named entity recognition, is a subtask that comes under information extraction that focuses on finding and categorizing specific entities in text. In this paper, bibliometric analysis of named entity recognition of ovarian cancer is carried out using information about publications from Scopus. The most productive journals, countries and authors are determined. The most frequently cited article and its citation history has been described. Also bibliometric maps based on citation network among countries are constructed. This study can assist people in the medical field to get a comprehensive understanding of the study of BioNER. It can also be utilized for reference works, for the research and application of the BioNER visualization methods. }, url = {https://digitalcommons.unl.edu/libphilprac/5536/}, author = {Khedkar, Vijayhsri and Fernandes, Charlotte and desai, Devshi and Shinde, Mansi and Dr, Chavan, and Dr, Tidke, and Dr, Karthikeyan} } @article {47420, title = {Electronic and optical properties of vacancy ordered double perovskites A(2)BX(6) (A=Rb, Cs; B=Sn, Pd, Pt; and X=Cl, Br, I): a first principles study}, journal = {Scientific Reports }, volume = {11}, year = {2021}, month = {MAR }, pages = {6965}, type = {Article}, abstract = {

The highly successful PBE functional and the modified Becke-Johnson exchange potential were used to calculate the structural, electronic, and optical properties of the vacancy-ordered double perovskites A(2)BX(6) (A=Rb, Cs; B=Sn, Pd, Pt; X=Cl, Br, and I) using the density functional theory, a first principles approach. The convex hull approach was used to check the thermodynamic stability of the compounds. The calculated parameters (lattice constants, band gap, and bond lengths) are in tune with the available experimental and theoretical results. The compounds, Rb2PdBr6 and Cs2PtI6, exhibit band gaps within the optimal range of 0.9-1.6 eV, required for the single-junction photovoltaic applications. The photovoltaic efficiency of the studied materials was assessed using the spectroscopic-limited-maximum-efficiency (SLME) metric as well as the optical properties. The ideal band gap, high dielectric constants, and optimum light absorption of these perovskites make them suitable for high performance single and multi-junction perovskite solar cells.

}, issn = {2045-2322}, doi = {10.1038/s41598-021-86145-x}, author = {Faizan, Muhammad and Bhamu, K. C. and Murtaza, Ghulam and He, Xin and Kulhari, Neeraj and AL-Anazy, Murefah Mana and Khan, Shah Haidar} } @article {47077, title = {Green synthesis of methoxy-poly(ethylene glycol)-block-poly(l-lactide-co-glycolide) copolymer using zinc proline as a biocompatible initiator for irinotecan delivery to colon cancer in vivo}, journal = {Biomaterials Science}, volume = {9}, year = {2021}, month = {FEB}, pages = {795-806}, type = {Article}, abstract = {

Poly(lactic-co-glycolic acid) (PLGA) is the most commonly described biocompatible copolymer used in biomedical applications. In this work, a green synthetic approach based on the biocompatible zinc proline complex, as an initiator for PLGA synthesis, is reported for the first time for the synthesis of methoxy-poly(ethylene glycol)-block-poly(l-lactic-co-glycolic acid) (mPEG-PLGA). mPEG-PLGA with controlled molecular weight and narrow polydispersity was synthesised. Its potential for delivery of irinotecan (Ir), a poorly water-soluble chemotherapeutic drug used for the treatment of colon and pancreatic cancer, was studied. Nanoparticles of controlled size (140-160 nm), surface charge (similar to-10 mV), release properties and cytotoxicity against CT-26 (colon) and BxPC-3 (pancreatic) cancer cells, were prepared. Tumor accumulation was confirmed by optical imaging of fluorescently labelled nanoparticles. Unlike Tween (R) 80 coated NP-Ir, the Pluronic (R) F-127 coated NP-Ir exhibits significant tumor growth delay compared to untreated and blank formulation treated groups in the CT-26 subcutaneous tumor model, after 4 treatments of 30 mg irinotecan per kg dose. Overall, this proof-of-concept study demonstrates that the newly synthesized copolymer, via a green route, is proven to be nontoxic, requires fewer purification steps and has potential applications in drug delivery.

}, issn = {2047-4830}, doi = {10.1039/d0bm01421d}, author = {Giram, Prabhanjan S. and Wang, Julie Tzu-Wen and Walters, Adam A. and Rade, Priyanka P. and Akhtar, Muhammad and Han, Shunping and Faruqu, Farid N. and Abdel-Bar, Hend M. and Garnaik, Baijayantimala and Al-Jamal, Khuloud T.} } @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 {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 {47088, title = {PNA-mediated efflux inhibition as a therapeutic strategy towards overcoming drug resistance in Mycobacterium smegmatis}, journal = {Microbial Pathogenesis}, volume = {151}, year = {2021}, month = {FEB}, pages = {104737}, type = {Article}, abstract = {

The emergence of antibiotic-resistant strains of Mycobacterium tuberculosis and the decelerating development of new and effective antibiotics has impaired the treatment of tuberculosis (TB). Efflux pump inhibitors (EPIs) have the potential to improve the efficacy of existing anti-TB drugs although with toxicity limitations. Peptide nucleic acids (PNAs), oligonucleotide mimics, by virtue of their high nucleic acid binding specificity have the capability to overcome this drawback. We, therefore, investigated the efflux pump inhibitory properties of a PNA designed against an efflux pump of Mycobacterium smegmatis. LfrA, an efflux pump found in M. smegmatis, is majorly involved in conferring innate drug resistance to this strain and, therefore, was selected as a target for gene silencing via PNA. qRT-PCR and EtBr assays confirmed the EPI activity of the anti-lfrA PNA. On testing the effect of the anti-lfrA PNA on the bactericidal activity of a fluoroquinolone, norfloxacin, we observed that 5 mu M of anti-lfrA PNA in combination with norfloxacin led to an enhanced killing of up to 2.5 log-fold against wild-type and a lab-generated multidrug resistant strain, exemplifying its potential in countering resistance. Improved efficacy was also observed against intra-macrophage mycobacteria, where the drug-PNA combination enhanced bacterial clearance by 1.3 log-fold. Further, no toxicity was observed with PNA concentrations up to 4 times higher than the efficacious anti-lfrA PNA concentration. Thus, PNA, as an adjuvant, presents a novel and viable approach to rejuvenate anti-TB therapeutics.

}, keywords = {Adjuvant, Antibiotic resistance, Antisense, Efflux pump, Gene silencing, Mycobacteria, Peptide nucleic acid (PNA)}, issn = {0882-4010}, doi = {10.1016/j.micpath.2021.104737}, author = {Ghosh, Saptarshi and Cotta, Karishma Berta and Hande, Aniket A. and Fernandes, Moneesha and Mehra, Sarika} } @article {47612, title = {Replacement of loop residues in TBA by an abasic ethylene glycol spacer: effect on stability, structure and function**}, journal = {ChemistrySelect}, volume = {6}, year = {2021}, month = {OCT }, pages = {10648-10650}, type = {Article}, abstract = {This article describes the synthesis of ethyleneglycol (E) phosphoramidite and its incorporation into the thrombin binding aptamer (TBA) sequence at loop positions. Circular dichroism (CD) study revealed no major disturbances in the secondary structure of TBA by the abasic E unit and the derived oligomers exhibited a typical antiparallel chair-like conformation similar to that of TBA. UV and CD spectroscopy, together with anti-coagulation and HPLC studies revealed that although nuclease stability was enhanced, and anti-coagulation reasonably good, the thermal stability of the quadruplexes was adversely affected.}, keywords = {aptamers, clotting time, ethylene glycol spacer, G-quadruplexes, nuclease stability}, issn = {2365-6549}, doi = {10.1002/slct.202102269}, author = {Wagh, Atish A. and Ghalawat, Monika and Fernandes, Moneesha} } @article {48225, title = {Enhanced hydrogen fuel production using synergistic combination of solar radiation and TiO2 photocatalyst coupled with Burkholderia cepacia lipase}, journal = {International Journal of Hydrogen Energy}, volume = {47}, year = {2022}, month = {APR }, pages = {14483-14492}, type = {Article}, abstract = {

Promising and sustainable alternatives for hydrogen production have been investigated. Among these, the use of enzymes may represent an efficient alternative. In this work, an increase in hydrogen production under simulated sunlight by combining TiO2 and TiO2/MgCl2 with Burkholderia cepacia lipase (BCL) was reported. The samples (TiO2, TiO2/MgCl2, and TiO2 /MgCl2/BCL) were characterized by X-ray diffraction (XRD), thermo-gravimetric (TGA), N-2 adsorption-desorption isotherms (BET), scanning electron microscopy (SEM), and UV-Visible absorption spectra. Hydrogen production tests were performed in aqueous methanol solutions under simulated sunlight. The results demonstrated that 130-times greater increase in hydrogen production rate was observed by the addition of BCL than individual TiO2. This better hydrogen production rate can be attributed to the increase in the amount of reduction equivalent of the system due to the oxidation of protein peptides caused by TiO2. In conclusion, the results indicate that hydrogen production efficiency can be significantly improved when integrating TiO2/MgCl2 with BCL. (C) 2022 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

}, keywords = {hydrogen production, Lipase, Nano-conjugated enzymes, Photocatalyst, Solar radiation, Titanium dioxide}, issn = {0360-3199}, doi = {10.1016/j.ijhydene.2022.02.220}, author = {de Souza Brandao, Luma Mirely and Barbosa, Milson dos Santos and de Jesus, Roberta Anjos and Bharad, Pradnya Arunrao and Lima, Alvaro Silva and Faria Soares, Cleide Mara and Navarro Yerga, Rufino Manuel and Bilal, Muhammad and Romanholo Ferreira, Luiz Fernando and Iqbal, Hafiz M. N. and Gopinath, Chinnakonda S. and Figueiredo, Renan Tavares} } @article {48235, title = {Kupyaphores are zinc homeostatic metallophores required for colonization of Mycobacterium tuberculosis}, journal = {Proceedings of the National Academy of Sciences of the United States of America}, volume = {119}, year = {2022}, month = {FEB}, pages = {e2110293119}, type = {Article}, abstract = {

Mycobacterium tuberculosis (Mtb) endures a combination of metal scarcity and toxicity throughout the human infection cycle, contributing to complex clinical manifestations. Pathogens counteract this paradoxical dysmetallostasis by producing specialized metal trafficking systems. Capture of extracellular metal by siderophores is a widely accepted mode of iron acquisition, and Mtb iron-chelating siderophores, mycobactin, have been known since 1965. Currently, it is not known whether Mtb produces zinc scavenging molecules. Here, we characterize low-molecular-weight zinc-binding compounds secreted and imported by Mtb for zinc acquisition. These molecules, termed kupyaphores, are produced by a 10.8 kbp biosynthetic cluster and consists of a dipeptide core of ornithine and phenylalaninol, where amino groups are acylated with isonitrilecontaining fatty acyl chains. Kupyaphores are stringently regulated and support Mtb survival under both nutritional deprivation and intoxication conditions. A kupyaphore-deficient Mtb strain is unable to mobilize sufficient zinc and shows reduced fitness upon infection. We observed early induction of kupyaphores in Mtb-infected mice lungs after infection, and these metabolites disappeared after 2 wk. Furthermore, we identify an Mtb-encoded isonitrile hydratase, which can possibly mediate intracellular zinc release through covalent modification of the isonitrile group of kupyaphores. Mtb clinical strains also produce kupyaphores during early passages. Our study thus uncovers a previously unknown zinc acquisition strategy of Mtb that could modulate host-pathogen interactions and disease outcome.

}, keywords = {metallophore, nutritional immunity, tuberculosis, zinc}, issn = {0027-8424}, doi = {10.1073/pnas.2110293119}, author = {Mehdiratta, Kritee and Singh, Shubham and Sharma, Sachin and Bhosale, Rashmi S. and Choudhury, Rahul and Masal, Dattatraya P. and Manocha, Alzu and Dhamale, Bhushan Dilip and Khan, Naseem and Asokachandran, Vivekanand and Sharma, Pooja and Ikeh, Melanie and Brown, Amanda C. and Parish, Tanya and Ojha, Anil K. and Michael, Joy Sarojini and Faruq, Mohammed and Medigeshi, Guruprasad R. and Mohanty, Debasisa and Reddy, D. Srinivasa and Natarajan, Vivek T. and Kamat, Siddhesh S. and Gokhale, Rajesh S.} } @article {48144, title = {Trap inlaid cationic hybrid composite material for efficient segregation of toxic chemicals from water}, journal = {Angewandte Chemie-International Edition}, volume = {61}, year = {2022}, month = {AUG }, pages = {e202203385}, type = {Article}, abstract = {

Metal-based oxoanions are potentially toxic pollutants that can cause serious water pollution. Therefore, the segregation of such species has recently received significant research attention. Even though several adsorbents have been employed for effective management of chemicals, their limited microporous nature along with non-monolithic applicability has thwarted their large-scale real-time application. Herein, we developed a unique anion exchangeable hybrid composite aerogel material (IPcomp-6), integrating a stable cationic metal-organic polyhedron with a hierarchically porous metal-organic gel. The composite scavenger demonstrated a highly selective and very fast segregation efficiency for various hazardous oxoanions such as, HAsO42-, SeO42-, ReO4-, CrO42-, MnO4-, in water, in the presence of 100-fold excess of other coexisting anions. The material was able to selectively eliminate trace HAsO42- even at low concentration to well below the As-v limit in drinking water defined by WHO.

}, keywords = {Aerogel, Chemical Separation, Hybrid composite, Metal-Organic Gel, Metal-Organic Polyhedra}, issn = {1433-7851}, doi = {10.1002/anie.202203385}, author = {Fajal, Sahel and Mandal, Writakshi and Mollick, Samraj and More, Yogeshwer D. and Torris, Arun and Saurabh, Satyam and Shirolkar, Mandar M. and Ghosh, Sujit K.} } @article {48153, title = {Trap inlaid cationic hybrid composite material for efficient segregation of toxic chemicals from water (vol 61, e202203385, 2022)}, journal = {Angewandte Chemie-International Edition}, volume = {61}, year = {2022}, month = {OCT}, pages = {e202212921}, type = {Correction}, issn = {1433-7851}, doi = {10.1002/anie.202212921}, author = {Fajal, Sahel and Mandal, Writakshi and Mollick, Samraj and More, Yogeshwer D. and Torris, Arun and Saurabh, Satyam and Shirolkar, Mandar M. and Ghosh, Sujit K.} } @article {48797, title = {Photo-stable, 1D-nanofilaments TiO2-based lepidocrocite for photocatalytic hydrogen production in water-methanol mixtures}, journal = {Matter}, volume = {6}, year = {2023}, month = {SEP}, pages = {2853-2869}, type = {Article}, abstract = {

Water and sunlight are the cleanest, most renewable, and abundant resources on Earth. Developing inexpensive, scalable photocatalysts that are highly stable for hydrogen (H-2) production has long been a cherished dream of humanity. Herein, we report on one-dimensional lepidocrocite-based sub-nanofilaments (NFs), approximate to 5 x 7 \& Aring;(2) in cross-section, that generate H-2 from 80:20 v/v water/methanol mixtures when illuminated by simulated sunlight. The NFs were stable in the mixtures for times \>4,300 h, 300 h of which were under irradiation. Apparent quantum yields as high as 11.7\% were obtained. Based on deuterated water results, we conclude that water is the H-2 source. Further, no carbon dioxide (CO2) due to photocatalytic degradation of methanol was detected. Therefore, the NFs have strong green credentials and lucrative economic prospects for large scale up. We expect these NFs will lead to new lines for developing cheap and ultra-stable materials to produce H-2 photochemically for a long time.

}, issn = {2590-2393}, doi = {10.1016/j.matt.2023.05.026}, author = {Badr, Hussein O. and Natu, Varun and Neatu, Stefan and Neatu, Florentina and Kuncser, Andrei and Rostas, Arpad M. and Racey, Matthew and Barsoum, Michel W. and Florea, Mihaela} } @article {48805, title = {Polymerized stimuli-responsive microgels for the removal of organic dye from water}, journal = {Journal of Molecular Liquids}, volume = {375}, year = {2023}, month = {APR }, pages = {121267}, type = {Article}, abstract = {

Polymerized hydrogel materials (PGM) containing uniform-sized stimuli-responsive microgel particles could be promising alternatives for solution-based microgels to remove organic dyes from water. In the current work, PGM is prepared using Poly(N-isopropylacrylamide-co-acrylic acid) based anionic microgels and their ability for uptake and release studies with an oppositely charged dye, methylene blue (MB) is carried out using UV-vis spectroscopy. The mechanism of dye adsorption is understood at a single particle level using light scattering, and zeta potential and the contributions from different molecular interactions among dye molecules and constituting entities of microgels are obtained from molecular docking studies. The maximum dye uptake by PGM is around 80 \% in the swollen state (at pH 7 and 20 degrees C). In contrast, the dye release studies in the deswollen state (at pH 3 and 50 degrees C) show a decrease in the release efficiency from 87 \% to 63 \% of the total dye adsorbed in 4-repeated cycles. The adsorption isotherm follows a sigmoidal (S) model that has been majorly used in different multi-layer adsorption systems. Extensive dynamic and static light scattering studies demonstrate a deswelling of hydrody-namic radius and core-shell radius of microgels at low temperatures (20 degrees C) induced by dye adsorption. At higher temperatures, the dye-adsorbed microgels have a higher hydrodynamic radius than the pure microgels due to the remaining dye molecules within the microgel that do not release even in the deswollen state. Molecular docking studies show that electrostatic interaction dominates between COO- and MB and van der Waals/hydrophobic dominates for MB-NIPAM and MB-COOH docking complex respectively. Our work covering adsorption/desorption properties of the material to the single-particle level can provide a better understanding in formulating reusable smart materials for the remediation of different water pollutants.(c) 2023 Elsevier B.V. All rights reserved.

}, keywords = {dynamic light scattering, Molecular docking, PNIPAM microgels, Removal of organic pollutants, Stimuli -responsive microgels}, issn = {0167-7322}, doi = {10.1016/j.molliq.2023.121267}, author = {Pany, Biswajit and Majundar, Amrito Ghosh and Mohanty, Madhuchhanda and Fyis, K. P. and Dey, Tanima and Tripathy, Gautam and Bhat, Suresh and Yamanaka, Junpei and Mohanty, Priti S.} } @article {48342, title = {Titanium trisulfide nanosheets and nanoribbons for field emission- based nanodevices}, journal = {ACS Applied Nano Materials}, volume = {6}, year = {2023}, month = {JAN}, pages = {44-49}, type = {Article}, abstract = {

The field emission (FE) properties of TiS3 nanosheets and nanoribbons, synthesized by direct sulfuration of bulk titanium, are investigated. The nanosheets show an enhanced FE behavior with a low turn-on field of similar to 0.3 V/ mu m, required for drawing an emission current density of similar to 10 mu A/cm2. Interestingly, the TiS3 nanosheet emitter delivered a large emission current density of similar to 0.9 mA/ cm2 at a relatively low applied electric field of similar to 0.4 V/mu m. We have estimated the values of the field enhancement factor (beta), which are found to be similar to 5 x 104 for the TiS3 nanosheet emitter and similar to 4 x 103 for the nanoribbon emitter. We attribute the superior FE performance to the presence of atomically sharp edges and the reduced thickness of TiS3, as reflected in the high value of beta. In fact, the nanosheet sample presents a higher density of ultrathin layers (similar to 12 nm-thick), and thus, they have a larger edge to volume ratio than the nanoribbon samples (which are similar to 19 nm-thick). The superior FE behavior of TiS3 nanosheets over nanoribbons makes them a propitious field emitter and can be utilized for various FE-based applications, demanding large emission currents and lower operational voltages. Moreover, the FE current stability recorded on these samples confirms their promising performance. Thus, the present investigation brings out a great promise of TiS3 nanosheets and nanoribbons as field emitters for vacuum nanoelectronics devices.

}, keywords = {Current stability, field emission, nanoribbon, nanosheets, TiS3}, doi = {10.1021/acsanm.2c03460}, author = {Pawbake, Amit S. and Khare, Ruchita T. and Island, Joshua O. and Flores, Eduardo and Ares, Jose R. and Sanchez, Carlos and Ferrer, Isabel J. and Pawar, Mahendra and Frank, Otakar and More, Mahendra A. and van der Zant, Herre S. J. and Castellanos-Gomez, Andres and Late, Dattatray J.} } @article {48455, title = {Ultrafast spectroscopy of plasmons and free carriers in 2D MXenes}, journal = {Advanced Materials}, volume = {35}, year = {2023}, month = {FEB}, type = {Article}, abstract = {

2D MXenes have diverse and chemically tunable optical properties that arise from an interplay between free carriers, interband transitions, and plasmon resonances. The nature of photoexcitations and their dynamics in three different members of the MXene family, Ti3C2, Mo2Ti2C3, and Nb2C, are investigated using two complementary pump-probe techniques, transient optical absorption, and time-resolved terahertz (THz) spectroscopy. Measurements reveal pronounced plasmonic effects in the visible and near-IR in all three. Optical excitation, with either 400 or 800 nm pulses, results in a rapid increase in lattice temperature, evidenced by a pronounced broadening of the plasmon mode that presents as a plasmon bleach in transient absorption measurements. Observed kinetics of plasmon bleach recovery provide a means to monitor lattice cooling. Remarkably slow cooling, proceeding over hundreds of picoseconds to nanoseconds time scales, implies MXenes have low thermal conductivities. The slowest recovery kinetics are observed in the MXene with the highest free carrier density, viz. Ti3C2, that supports phonon scattering by free carriers as a possible mechanism limiting thermal conductivity. These new insights into photoexcitation dynamics can facilitate their applications in photothermal solar energy conversion, plasmonic devices, and even photothermal therapy and drug delivery.

}, keywords = {2D properties, MXenes, Optical properties, plasmons, ultrafast spectroscopy}, issn = {0935-9648}, doi = {10.1002/adma.202208659}, author = {Colin-Ulloa, Erika and Fitzgerald, Andrew and Montazeri, Kiana and Mann, Javery and Natu, Varun and Ngo, Ken and Uzarski, Joshua and Barsoum, Michel W. and Titova, Lyubov V.} } @article {48467, title = {Ultrasound assisted green protocol for the synthesis of quinoxaline based bisspirooxindoles: crystal structure analysis, enone umpolung, DFT calculations, anti-cancer activity, and molecular docking studies}, journal = {Synthetic Communications}, volume = {53}, year = {2023}, month = {JUN}, pages = {835-854}, type = {Article}, abstract = {

A series of novel quinoxaline based bisspirooxindolo-pyrrolizidines were synthesized through 1,3-dipolar cycloaddition under ultrasonication with shorter reaction time and good yields. The compounds were well characterized by various spectroscopic methods and finally single crystal X-ray diffraction method (4c, 4d). DFT energy calculations confirm the regioselectivity due to enone umpolung effect. The in vitro anti-cancer activity of the synthesized compounds (4a-s) shows that the compounds 4g and 4q exhibited good anti-cancer activity with IC50 values14.51 +/- 1.1 and 11.36 +/- 0.23 mu M against DU-145 prostate cancer cell line; and 16.78 +/- 0.95 and 14.28 +/- 0.64 mu M against Hela cervical cancer cell lines when compared to the standard anti-cancer drug doxorubicin (1.75 +/- 0.06 and 1.35 +/- 0.09 mu M). In silico molecular docking studies indicated that the synthesized compounds may serve as a potential lead for the further development of novel anti-cancer agents.

}, keywords = {Anti-cancer activity, bisspirooxindoles, DFT calculations, Hirshfeld surface, ultrasonication}, issn = {0039-7911}, doi = {10.1080/00397911.2023.2199360}, author = {Baddepuri, Sravanthi and Allaka, Bhargava Sai and Gamidi, Rama Krishna and Faizan, Mohmmad and Pawar, Ravinder and Basavoju, Srinivas} } @article {48269, title = {Unlike RNA-TBA (rTBA), iso-rTBA, the 2 {\textquoteleft}-5 {\textquoteleft}-linked RNA-thrombin-binding aptamer, is a functional equivalent of TBA}, journal = {Chemical Communications}, volume = {59}, year = {2023}, month = {FEB}, pages = {1461-1464}, type = {Article}, abstract = {

An antiparallel, functional RNA G-quadruplex of the 2 {\textquoteleft}-5 {\textquoteleft}-linked thrombin-binding aptamer (iso-rTBA) is reported for the first time. It can inhibit clotting and is remarkably stable to nuclease-degradation, besides having high thermal stability. It is thus, a superior candidate to TBA, rTBA or isoTBA, for further development as an anticoagulant.

}, issn = {1359-7345}, doi = {10.1039/d2cc05718b}, author = {Wagh, Atish A. A. and Kumar, Vaijayanti A. A. and Ravindranathan, Sapna and Fernandes, Moneesha} } @article {48835, title = {Unprecedented energy storage in metal-organic complexes via constitutional isomerism}, journal = {Chemical Science}, volume = {14}, year = {2023}, month = {JUN}, pages = {6383-6392}, type = {Article}, abstract = {

The essence of any electrochemical system is engraved in its electrical double layer (EDL), and we report its unprecedented reorganization by the structural isomerism of molecules, with a direct consequence on their energy storage capability. Electrochemical and spectroscopic analyses in combination with computational and modelling studies demonstrate that an attractive field-effect due to the molecule{\textquoteright}s structural-isomerism, in contrast to a repulsive field-effect, spatially screens the ion-ion coulombic repulsions in the EDL and reconfigures the local density of anions. In a laboratory-level prototype supercapacitor, those with beta-structural isomerism exhibit nearly 6-times elevated energy storage compared to the state-of-the-art electrodes, by delivering similar to 535 F g(-1) at 1 A g(-1) while maintaining high performance metrics even at a rate as high as 50 A g(-1). The elucidation of the decisive role of structural isomerism in reconfiguring the electrified interface represents a major step forward in understanding the electrodics of molecular platforms.

}, issn = {2041-6520}, doi = {10.1039/d3sc01692g}, author = {Kottaichamy, Alagar Raja and Deebansok, Siraprapha and Deng, Jie and Nazrulla, Mohammed Azeezulla and Zhu, Yachao and Bhat, Zahid Manzoor and Devendrachari, Mruthyunjayachari Chattanahalli and Vinod, Chathakudath Prabhakaran and Kotresh, Harish Makri Nimbegondi and Fontaine, Olivier and Thotiyl, Musthafa Ottakam} }