02444nas a2200229   4500008004100000022001400041245016500055210006900220260007400289300001200363490000700375520151400382653003701896653003801933653002201971653003101993653000802024100002202032700001202054700001902066856012902085       2005                        eng d  a0925-273800aDetermination of C-13 CSA tensors: extension of the model-independent approach to an RNA kissing complex undergoing anisotropic rotational diffusion in solution0 aDetermination of C13 CSA tensors extension of the modelindepende  aVAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDSbSPRINGERcNOV  a163-1740 v333 a<p>Chemical shift anisotropy (CSA) tensor parameters have been determined for the protonated carbons of the purine bases in an RNA kissing complex in solution by extending the model-independent approach [Fushman, D., Cowburn, D. (1998) J. Am. Chem. Soc. 120, 7109-7110]. A strategy for determining CSA tensor parameters of heteronuclei in isolated X-H two-spin systems (X = C-13 or N-15) in molecules undergoing anisotropic rotational diffusion is presented. The original method relies on the fact that the ratio kappa(2)=R-2(auto)/R-2(cross) of the transverse auto- and cross-correlated relaxation rates involving the X CSA and the X-H dipolar interaction is independent of parameters related to molecular motion, provided rotational diffusion is isotropic. However, if the overall motion is anisotropic kappa(2) depends on the anisotropy D parallel to/D-perpendicular to of rotational diffusion. In this paper, the field dependence of both kappa(2) and its longitudinal counterpart kappa(1)=R-1(auto)/R-1(cross) are determined. For anisotropic rotational diffusion, our calculations show that the average kappa(av) = 1/2 (kappa(1)+kappa(2)), of the ratios is largely independent of the anisotropy parameter D parallel to/D-perpendicular to. The field dependence of the average ratio kappa(av) may thus be utilized to determine CSA tensor parameters by a generalized model-independent approach in the case of molecules with an overall motion described by an axially symmetric rotational diffusion tensor.</p>10aanisotropic rotational diffusion10achemical shift anisotropy tensors10across-correlation10amodel-independent approach10aNMR1 aRavindranathan, S1 aKim, CH1 aBodenhausen, G  uhttps://library.ncl.res.in/content/determination-c-13-csa-tensors-extension-model-independent-approach-rna-kissing-complex-102637nas a2200289   4500008004100000022001400041245011800055210006900173260007300242300001000315490000800325520165900333653000601992653002301998653001302021653001602034653000802050653000802058653001502066653002102081653001102102653004602113100001902159700001802178700002802196856012302224       2005                        eng d  a1381-116900aOxidation of norbornene over vanadium-substituted phosphomolybdic acid catalysts and spectroscopic investigations0 aOxidation of norbornene over vanadiumsubstituted phosphomolybdic  aPO BOX 211, 1000 AE AMSTERDAM, NETHERLANDSbELSEVIER SCIENCE BVcMAR  a37-450 v2273 a<p>Oxidation of norbornene has been carried out over mono-, di- and tri-vanadium-substituted phosphomolybdic acid catalysts with aqueous hydrogen peroxide (aq. H2O2) as an oxidant in different solvents. Monovanadium-substituted phosphomolybdic acid catalyst was found to be better than other catalysts for the above reaction and acetonitrile was the suitable solvent. At the optimum temperature of 60 degreesC, the norbornene conversion was 70% and the selectivity for 2,3-epoxy norbornane was 58%. The side products were norborneols and 2-norbornanone. The lower selectivity of 2,3-epoxy norbornane with aq. H2O2 is attributed to the simultaneous formation of other products, norborneols and 2-norbornanone. The norborneols are formed from norbornene by acid-catalyzed reaction. Other oxidants like urea-hydrogen peroxide adduct (UHP) and tert-butyl hydrogen peroxide (TBHP) were also tested for norbornene oxidation reaction. With UHP, the conversion was almost same (69%) as that of aq. H2O2 reaction; however, 2,3-epoxy norbornane was the main product with &gt;97% selectivity. Thus, the overall yield was 66.9% at 60 degreesC after 4 h. The high selectivity with UHP is attributed to the controlled release of H2O2, absence of water and less acidic nature of UHP. With TBHP the selectivity for the epoxide was &gt;96%; however, the conversion was low (27%). A mechanism for the norbornene oxidation is believed to be proceeding via V(5+)-peroxo and V(4+)-superoxo intermediates. NMR, EPR and UV-vis spectroscopic techniques were employed to understand the reaction intermediates and reaction pathways. (C) 2004 Elsevier B.V. All rights reserved.</p>10a210a3-epoxy norbornane10aaq. H2O210aepoxidation10aEPR10aNMR10anorbornene10aurea-H2O2 adduct10aUV-Vis10avanadium-substituted phosphomolybdic acid1 aRaj, N., K. K.1 aRamaswamy, A.1 aManikandan, Palanichamy  uhttps://library.ncl.res.in/content/oxidation-norbornene-over-vanadium-substituted-phosphomolybdic-acid-catalysts-and-001639nas a2200241   4500008004100000022001400041245017900055210006900234260006800303300001200371490000700383520068300390653001801073653002001091653002101111653002001132653002701152653000801179653002401187100002901211700002501240856013201265       2007                        eng d  a0887-624X00aSynthesis and characterization of poly(higher-alpha-olefin)s with a nickel(alpha-diimine)/methylaluminoxane catalyst system: effect of chain running on the polymer properties0 aSynthesis and characterization of polyhigheralphaolefins with a   a111 RIVER ST, HOBOKEN, NJ 07030 USAbJOHN WILEY & SONS INCcJAN  a191-2100 v453 a<p>Homopolymerization of octadecene-1 at different reaction conditions has been studied. Significant chain running can be seen at higher polymerization temperatures. Interestingly, insertion of octadecene-1 into a sterically hindered nickel-cation/carbon (secondary) bond is observed. The microstructure of the polymer was established using NMR spectroscopy. The effects of chain running on polymer melting, crystallization behavior, and dynamic mechanical thermal properties were studied using DSC and DMTA. The extent of chain running (i.e., 2 omega-, 1,omega-enchainments) decreases with an increase in the carbon number of alpha-olefins. (c) 2006 Wiley Periodicals, Inc.</p>10achain running10aCrystallization10aglass transition10amelt transition10anickel (alpha-diimine)10aNMR10apoly(alpha-olefin)s1 aSubramanyam, Ummadisetty1 aSivaram, Swaminathan  uhttps://library.ncl.res.in/content/synthesis-and-characterization-polyhigher-alpha-olefins-nickelalpha-diiminemethylaluminoxane01893nas a2200253   4500008004100000022001400041245023800055210006900293260006800362300001200430490000800442520084500450653002601295653000801321653001901329653001801348653002301366100001801389700002501407700002201432700002801454700002701482856013001509       2007                        eng d  a0021-899500aSynthesis, characterization, and acoustic properties of new soluble polyurethanes based on 2,2 `-[1,4-phenylenebis(nitrilomethylylidene)diphenol and 2,2 `-[4,4 `-methylene-di-2-methylphenylene-1,1 `-bis(nitrilomethylylidene)]diphenol0 aSynthesis characterization and acoustic properties of new solubl  a111 RIVER ST, HOBOKEN, NJ 07030 USAbJOHN WILEY & SONS INCcOCT  a299-3080 v1063 a<p>Eight novel polyurethanes based on 2,2'-[1,4-phenylenebis(nitrilomethylylidene)]diphenol and 2,2-[4,4'methylene-di-2-methylphenylene-1,1'-bis(nitrilomethylylidene) ]diphenol acting as hard segments with two aromatic and two aliphatic diisocyanates (4,4'-diphenytmethane diisocyanate, toluene 2,4-diisocyanate, isophorone diisocyanate, and hexamethylene diisocyanate) were prepared and characterized with Fourier transform infrared, UV spectrophotometry, fluorescence spectroscopy, H-1-NMR and C-13-NMR spectroscopy, thermogravimetric analysis, and differential thermal analysis. All the polyurethanes contained domains of semicrystalline and amorphous structures, as indicated by X-ray diffraction. The acoustic properties and solubility parameters were calculated with the group contribution method. (c) 2007 Wiley Periodicals, Inc.</p>10ainfrared spectroscopy10aNMR10aphase behavior10apolyurethanes10aThermal properties1 aRaghu, A., V.1 aGadaginamath, G., S.1 aMathew, Nevin, T.1 aHalligudi, Shivaraj, B.1 aAminabhavi, Tejraj, M.  uhttps://library.ncl.res.in/content/synthesis-characterization-and-acoustic-properties-new-soluble-polyurethanes-based-22-14-001844nas a2200325   4500008004100000022001400041245011200055210006900167260009800236300001400334490000700348520076600355653001301121653001401134653001401148653000601162653000601168653001601174653000901190653000801199653001701207100002601224700002401250700001601274700002701290700002601317700002401343700002401367856012701391       2008                        eng d  a0749-158100aStructural elucidation of propargylated products of 3-substituted-1,2,4-triazole-5-thiols by NMR techniques0 aStructural elucidation of propargylated products of 3substituted  aTHE ATRIUM, SOUTHERN GATE, CHICHESTER PO19 8SQ, W SUSSEX, ENGLANDbJOHN WILEY & SONS LTDcDEC  a1168-11740 v463 a<p>Propargylation of 3-substituted-1,2,4-triazole-5-thiols, which predominantly exist as their thione tautomers, was carried out with the view to synthesize different heterocycles and study their biological activity. Three different products namely, a mono S-propargyl and two S,N-dipropargyl regioisomers, arising from N1/N2 substitution, were isolated and characterized. Unambiguous structural elucidation of the regioisomers of S,N-dipropargyl derivatives was achieved by means of (13)C-(1)H HMBC technique. The proportion of the regioisomers was found to vary with the substituent on the 1,2,4-triazole thiols. No product corresponding to N4 substitution was isolated from any of the reactions carried out. Copyright (C) 2008 John Wiley &amp; Sons, Ltd.</p>10a(1)H NMR10a(13)C NMR10a(15)N NMR10a110a210a4-triazoles10aHMBC10aNMR10aRegioisomers1 aChaudhary, Preeti, M.1 aChavan, Sayalee, R.1 aKavitha, M.1 aMaybhate, Shailaja, P.1 aDeshpande, Sunita, R.1 aLikhite, Anjali, P.1 aRajamohanan, P., R.  uhttps://library.ncl.res.in/content/structural-elucidation-propargylated-products-3-substituted-124-triazole-5-thiols-nmr-002966nas a2200229   4500008004100000022001400041245008000055210006900135260009000204300001200294490000800306520214900314653002102463653000802484653002802492653001202520653002102532100002602553700002802579700002802607856010102635       2010                        eng d  a0022-283600aIncrease in backbone mobility of the VTS1p-SAM domain on binding to SRE-RNA0 aIncrease in backbone mobility of the VTS1pSAM domain on binding   a24-28 OVAL RD, LONDON NW1 7DX, ENGLANDbACADEMIC PRESS LTD- ELSEVIER SCIENCE LTDcFEB  a732-7460 v3963 a<p>The sterile alpha motif (SAM) domain of VTS1p, a posttranscriptional gene regulator, belongs to a family of SAM domains conserved from yeast to humans. Even though SAM domains were originally classified as protein-protein interaction domains, recently, it was shown that the yeast VTS1p-SAM and the SAM domain of its Drosophila homolog Smaug can specifically recognize RNA hairpins termed Smaug recognition element (SRE). Structural studies of the SRE-RNA complex of VTS1p-SAM revealed that the SAM domain primarily recognizes the shape of the RNA fold induced by the Watson-Crick base-pairing in the RNA pentaloop. Only the central G nucleotide is specifically recognized. The VTS1p-SAM domain recognizes SRE-RNAs with a CNGGN pentaloop where N is any nucleotide. The C1-G4 base pair in the wild type can be replaced by any pair of nucleotides that can form base pairs even though the binding affinity is greatest with a pyrimidine in position 1 and a purine in position 4. The interaction thus combines elements of sequence-specific and non-sequence-specific recognitions. The lack of structural rearrangements in either partner following binding is rather intriguing, suggesting that molecular dynamics may play an important role in imparting relaxed specificity with respect to the exact combination of nucleotides in the loop, except for the central nucleotide. In this work, we extend our previous studies of SRE-RNA interaction with VTS1p, by comparing the dynamics of the VTS1p-SAM domain both in its free form and when bound to SRE-RNA. The 1 5 N relaxation studies of backbone dynamics suggest the presence of a dynamic interaction interface, with residues associated with specific G3 recognition becoming more rigid on RNA binding while other regions attain increased flexibility. The results parallel the observations from our studies of dynamics changes in SRE-RNA upon binding to VTS1p-SAM and shows that molecular dynamics could play a crucial role in modulating binding affinity and possibly contribute to the free energy of the interaction through an entropy-driven mechanism. (C) 2009 Elsevier Ltd. All rights reserved.</p>10a(15)N relaxation10aNMR10aprotein-RNA interaction10aSRE-RNA10aVTS1p-SAM domain1 aRavindranathan, Sapna1 aOberstrass, Florian, C.1 aAllain, Frederic, H. T.  uhttps://library.ncl.res.in/content/increase-backbone-mobility-vts1p-sam-domain-binding-sre-rna-002682nas a2200253   4500008004100000022001400041245007200055210006900127260007300196300001200269490000900281520182000290653002302110653001802133653002202151653001802173653000802191653002002199100002902219700002702248700002602275700002102301856010602322       2012                        eng d  a0022-286000aSynthesis and stereochemistry of highly crowded N-benzylpiperidones0 aSynthesis and stereochemistry of highly crowded Nbenzylpiperidon  aPO BOX 211, 1000 AE AMSTERDAM, NETHERLANDSbELSEVIER SCIENCE BVcJAN  a158-1670 v10073 a<p>A series of N-benzylated 3,5-diakyl-2,6-diarylpiperidin-4-ones 4-8 were conveniently synthesized in significant yields of 68-88% by N-benzylation of the corresponding 2,6-diaryl-3,5-dimethylpiperidin-4-ones 1-3 using different benzyl bromides. Initially, the new piperidone 2,6-bis(4-ethoxypheny1)-3,5-dimethylpiperidin-4-one 3 was synthesized by the condensation of 1:1:2 M ratio of 3-pentanone, ammonium acetate and para-ethoxybenzaldehyde in ethanolic medium. All the synthesized new compounds 3-8 were characterized by their analytical and spectral (IR, H-1 and C-13 NMR) interpretations. The stereochemistry of the new piperidone 3 was elucidated as chair conformation with an equatorial orientation of all substituents, suggested by its vicinal couplings from H-1 NMR spectrum. To investigate the impact on piperidone stereochemistry as well as NMR chemical shifts, all the N-benzylated products 4-8 were compared with their corresponding precursors, and as a result, it is clearly established that all the synthesized N-benzyl piperidones exist in the chair conformation with an equatorial orientation of all the substituents at C-2, C-3, C-5, C-6 and N. Contrary to the probability all N-benzylated compounds retain the same conformation and configuration as their precursors, however, a remarkable change on the chemical shifts are observed. For the further unambiguous confirmation of stereochemistry, the 1-benzyl-3,5-dimethyl-2,6-diphenylpiperidin-4-one 4 was examined by single-crystal X-ray diffraction. The compound 4, C26H27NO, crystallized in a P-1 space group under triclinic system with unit cell dimensions a, b, c (angstrom) and alpha, beta, gamma (degrees) of 10.156(2), 11.002(2), 11.348(4) and 116.74(4), 100.81(3), 100.17(3), respectively. (C) 2011 Elsevier B.V. All rights reserved.</p>10aChair conformation10aConfiguration10acrystal structure10aN-benzylation10aNMR10aPiperidin-4-one1 aDindulkar, Someshwar, D.1 aParthiban, Paramasivam1 aPuranik, Vedavati, G.1 aJeong, Yeon, Tae  uhttps://library.ncl.res.in/content/synthesis-and-stereochemistry-highly-crowded-n-benzylpiperidones-003604nas a2200385   4500008004100000022001400041245019700055210006900252260006700321300001200388490000700400520219800407653001002605653001202615653002402627653000902651653002102660653000802681653004902689653002602738653004602764653000902810653002702819653002202846100002302868700002302891700003402914700002502948700002002973700002202993700002403015700002603039700002403065856012903089       2013                        eng d  a1747-027700aDesign, synthesis, structural characterization by IR, 1H, 13C, 15N, 2D-NMR, X-ray diffraction and evaluation of a new class of phenylaminoacetic acid benzylidene hydrazines as pfENR inhibitors0 aDesign synthesis structural characterization by IR 1H 13C 15N 2D  a111 RIVER ST, HOBOKEN 07030-5774, NJ USAbWILEY-BLACKWELLcJUN  a715-7290 v813 a<p>Recent studies have revealed that plasmodial enoyl-ACP reductase (pfENR, FabI), one of the crucial enzymes in the plasmodial type II fatty acid synthesis II (FAS II) pathway, is a promising target for liver stage malaria infections. Hence, pfENR inhibitors have the potential to be used as causal malarial prophylactic agents. In this study, we report the design, synthesis, structural characterization and evaluation of a new class of pfENR inhibitors. The search for inhibitors began with a virtual screen of the iResearch database by molecular docking. Hits obtained from the virtual screen were ranked according to their Glide score. One hit was selected as a lead and modified to improve its binding to pfENR; from this, a series of phenylamino acetic acid benzylidene hydrazides were designed and synthesized. These molecules were thoroughly characterized by IR, 1H, 13C, 15N, 2D-NMR (COSY, NOESY, 1H-13C, 1H-15N HSQC and HMBC), and X-ray diffraction. NMR studies revealed the existence of conformational/configurational isomers around the amide and imine functionalities. The major species in DMSO solution is the E, E form, which is in dynamic equilibrium with the Z, E isomer. In the solid state, the molecule has a completely extended conformation and forms helical structures that are stabilized by strong hydrogen bond interactions, forming a helical structure stabilized by N-H...O interactions, a feature unique to this class of compounds. Furthermore, detailed investigation of the NMR spectra indicated the presence of a minor impurity in most compounds. The structure of this impurity was deduced as an imidazoline-4-one derivative based on 1H-13C and 1H-15H HMBC spectra and was confirmed from the NOESY spectra. The molecules were screened for in vitro activity against recombinant pfENR enzyme by a spectrophotometric assay. Four molecules, viz. 17, 7, 10, and 12 were found to be active at 7, 8, 10, and 12m concentration, respectively, showing promising pfENR inhibitory potential. A classification model was derived based on a binary QSAR approach termed recursive partitioning (RP) to highlight structural characteristics that could be tuned to improve activity.</p>10aADMET10adocking10aenoyl-ACP reductase10aFabI10ahydrogen bonding10aNMR10aphenylaminoacetic acid benzylidene hydrazine10aPlasmodium falciparum10aPlasmodium falciparum enoyl-ACP reductase10aQSAR10arecursive partitioning10aX-ray diffraction1 aSamal, Ramanuj, P.1 aKhedkar, Vijay, M.1 aPissurlenkar, Raghuvir, R. S.1 aBwalya, Angela, Gono1 aTasdemir, Deniz1 aJoshi, Ramesh, A.1 aRajamohanan, P., R.1 aPuranik, Vedavati, G.1 aCoutinho, Evans, C.  uhttps://library.ncl.res.in/content/design-synthesis-structural-characterization-ir-1h-13c-15n-2d-nmr-x-ray-diffraction-and-001968nas a2200289   4500008004100000022001400041245008100055210006900136260006700205300001200272490000700284520110000291653000601391653000601397653002501403653000901428653000801437653000901445653000901454653000801463653001701471653001401488100002301502700001701525700002401542856011201566       2013                        eng d  a0749-158100aGIAO/DFT studies on 1,2,4-triazole-5-thiones and their propargyl derivatives0 aGIAODFT studies on 124triazole5thiones and their propargyl deriv  a111 RIVER ST, HOBOKEN 07030-5774, NJ USAbWILEY-BLACKWELLcDEC  a767-7740 v513 a<p>Density functional theory (DFT)/Becke-Lee-Yang-Parr (B3LYP) and gauge-including atomic orbital (GIAO) calculations were performed on a number of 1,2,4-triazole derivatives, and the optimized structural parameters were employed to ascertain the nature of their predominant tautomers. C-13 and N-15 NMR chemical shifts of 3-substituted 1,2,4-triazole-5-thiones and their propargylated derivatives were calculated via GIAO/DFT approach at the B3LYP level of theory with geometry optimization using a 6-311++G** basis set. A good agreement between theoretical and experimental C-13 and N-15 NMR chemical shifts could be found for the systems investigated. The data generated were useful in predicting N-15 chemical shifts of all the nitrogen atoms of the triazole ring, some of which could not be obtained in solution state N-15 HMBC/HSQC NMR measurements. The energy profile computed for the dipropargylated derivatives was found to follow the product distribution profile of regioisomers formed during propargylation of 1,2,4-triazole thiones. Copyright (c) 2013 John Wiley &amp; Sons, Ltd.</p>10a110a210a4-triazole-5-thiones10aC-1310aDFT10aGIAO10aN-1510aNMR10aRegioisomers10atautomers1 aPhalgune, Usha, D.1 aVanka, Kumar1 aRajamohanan, P., R.  uhttps://library.ncl.res.in/content/giaodft-studies-124-triazole-5-thiones-and-their-propargyl-derivatives-001693nas a2200253   4500008004100000022001400041245011000055210006900165260007300234300001200307490000800319520077400327653002801101653001001129653002101139653000801160653001501168653002701183100002101210700003201231700002401263700003001287856012201317       2014                        eng d  a0926-860X00aStructural investigations of porous MgCl2-2-butanol molecular adduct as support for olefin polymerization0 aStructural investigations of porous MgCl22butanol molecular addu  aPO BOX 211, 1000 AE AMSTERDAM, NETHERLANDSbELSEVIER SCIENCE BVcJAN  a267-2740 v4693 a<p>A new heterogeneous Ziegler-Natta (Z-N) catalyst support material, MgCl2 center dot 4(CH3CH(OH)CH2CH3) (Mg2BuOH) has been synthesized. 2-Butanol, a linear, secondary alcohol was chosen for the generation of an active MgCl2 support which results in a Z-N catalyst with TiCl4. Significant feature of this work is the formation of rod shaped molecular adduct with highly porous character. Adduct material is characterized by XRD, TG-DTA, Raman spectroscopy, solid-state NMR and SEM. Activity of the Z-N catalyst supported on Mg2BuOH for ethylene polymerization is comparable with that of commercially available heterogeneous Z-N catalyst. However, there is scope to improve the activity by optimizing textural properties. (C) 2013 Elsevier B.V. All rights reserved.</p>10aheterogeneous catalysis10aMgCl210aMolecular adduct10aNMR10aPolyolefin10aZiegler-Natta catalyst1 aThushara, K., S.1 aAjithkumar, Thalasseril, G.1 aRajamohanan, P., R.1 aGopinath, Chinnakonda, S.  uhttps://library.ncl.res.in/content/structural-investigations-porous-mgcl2-2-butanol-molecular-adduct-support-olefin-002266nas a2200229   4500008004100000022001400041245015400055210006900209260009900278300001200377490000800389520136000397653002101757653001401778653001801792653000801810653001001818100002501828700003501853700002301888856012501911       2014                        eng d  a0144-861700aSupramolecular transitions in native cellulose-I during progressive oxidation reaction leading to quasi-spherical nanoparticles of 6-carboxycellulose0 aSupramolecular transitions in native celluloseI during progressi  aTHE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLANDbELSEVIER SCI LTDcNOV  a615-6230 v1133 a<p>Cellulose-I swells considerably in phosphoric acid, and converts to amorphous cellulose via a cellulose-II transition state. Controlled oxidation of cellulose-I to 6-carboxycellulose (6CC) using HNO3-H3PO4-NaNO2 oxidation system led to the selective production of 6CC's of varying carboxyl contents (1.7-22%) as well as various shapes and sizes (macro-sized fibrils of several micron length and/or spherical nanoparticles of 25-35 nm), depending on the reaction conditions. 6CC's having less than 14% carboxyl content were largely in cellulose-II form (WAXRD values in-between cellulose I and cellulose II), whereas at 14-22% the 6CC's were largely amorphous; only trace crystallinity was observed at 19% and 22% carboxyl 6CC. Spherical nanoparticles retained a high degree of crystallinity having cellulose-I structure, whereas the macro-sized fibrils were largely converted to cellulose-II structure. Analysis by WAXRD as well as by CP-MAS C-13 NMR studies gave similar conclusions. Reduced molecular weight with progressive oxidation, including presence of oligomers, was also evident from an increase in the reducing-end carbon peak at similar to 92 ppm. For high oxidation levels (&gt;14%) the NMR 92-96 ppm peaks disappeared on extracting with dilute alkali, due to soluble oligomers being removed. (C) 2014 Elsevier Ltd. All rights reserved.</p>10aCarboxycellulose10acellulose10aNanoparticles10aNMR10aWAXRD1 aSharma, Priyanka, R.1 aRajamohanan, Pattuparambil, R.1 aVarma, Anjanikumar  uhttps://library.ncl.res.in/content/supramolecular-transitions-native-cellulose-i-during-progressive-oxidation-reaction-001949nas a2200229   4500008004100000022001400041245007300055210006900128260011100197300001200308490000700320520110300327653001901430653001701449653000801466653002501474653002201499100003301521700004301554700001501597856010701612       2015                        eng d  a1386-207300aPrediction of bioactive compounds using computed NMR chemical shifts0 aPrediction of bioactive compounds using computed NMR chemical sh  aEXECUTIVE STE Y-2, PO BOX 7917, SAIF ZONE, 1200 BR SHARJAH, U ARAB EMIRATESbBENTHAM SCIENCE PUBL LTDcJAN  a562-5760 v183 a<p>NMR based chemical shifts are an important diagnostic parameter for structure elucidation as they capture rich information related to conformational, electronic and stereochemical arrangement of functional groups in a molecule which is responsible for its activity towards any biological target. The present work discusses the importance of computing NMR chemical shifts from molecular structures. The NMR chemical shift data (experimental or computed) was used to generate fingerprints in binary formats for mapping molecular fragments (as descriptors) and correlating with the bioactivity classes. For this study, chemical shift data derived binary fingerprints were computed for 149 classes and 4800 bioactive molecules. The sensitivity and selectivity of fingerprints in discriminating molecules belonging to different therapeutic categories was assessed using a LibSVM based classifier. An accuracy of 82% for proton and 94% for carbon NMR fingerprints were obtained for anti-psoriatic and anti-psychotic molecules demonstrating the effectiveness of this approach for virtual screening.</p>10aChemical shift10afingerprints10aNMR10asimilarity searching10avirtual screening1 aKarthikeyan, Muthukumarasamy1 aRajamohanan, Pattuparambil, Ramanpilla1 aVyas, Renu  uhttps://library.ncl.res.in/content/prediction-bioactive-compounds-using-computed-nmr-chemical-shifts-002652nas a2200373   4500008004100000022001400041245014200055210006900197260006700266300001400333490000700347520139300354653001301747653002301760653001701783653000801800653003101808653001501839100002001854700001701874700002601891700002601917700002001943700002301963700002501986700001602011700001302027700003402040700002402074700002002098700001602118700002102134856012302155       2016                        eng d  a1467-764400aFusarium oxysporum mediates systems metabolic reprogramming of chickpea roots as revealed by a combination of proteomics and metabolomics0 aFusarium oxysporum mediates systems metabolic reprogramming of c  a111 RIVER ST, HOBOKEN 07030-5774, NJ USAbWILEY-BLACKWELLcJUL  a1589-16030 v143 a<p>Molecular changes elicited by plants in response to fungal attack and how this affects plant-pathogen interaction, including susceptibility or resistance, remain elusive. We studied the dynamics in root metabolism during compatible and incompatible interactions between chickpea and Fusarium oxysporum f. sp. ciceri (Foc), using quantitative label-free proteomics and NMR-based metabolomics. Results demonstrated differential expression of proteins and metabolites upon Foc inoculations in the resistant plants compared with the susceptible ones. Additionally, expression analysis of candidate genes supported the proteomic and metabolic variations in the chickpea roots upon Foc inoculation. In particular, we found that the resistant plants revealed significant increase in the carbon and nitrogen metabolism; generation of reactive oxygen species (ROS), lignification and phytoalexins. The levels of some of the pathogenesis-related proteins were significantly higher upon Foc inoculation in the resistant plant. Interestingly, results also exhibited the crucial role of altered Yang cycle, which contributed in different methylation reactions and unfolded protein response in the chickpea roots against Foc. Overall, the observed modulations in the metabolic flux as outcome of several orchestrated molecular events are determinant of plant's role in chickpea-Foc interactions.</p>10aChickpea10afusarium oxysporum10aMetabolomics10aNMR10aplant-pathogen interaction10aproteomics1 aKumar, Yashwant1 aZhang, Limin1 aPanigrahi, Priyabrata1 aDholakia, Bhushan, B.1 aDewangan, Veena1 aChavan, Sachin, G.1 aKunjir, Shrikant, M.1 aWu, Xiangyu1 aLi, Ning1 aRajmohanan, Pattuparambil, R.1 aKadoo, Narendra, Y.1 aGiri, Ashok, P.1 aTang, Huiru1 aGupta, Vidya, S.  uhttps://library.ncl.res.in/content/fusarium-oxysporum-mediates-systems-metabolic-reprogramming-chickpea-roots-revealed00965nas a2200277   4500008004100000022001400041245012100055210006900176260000800245300001600253490000700269653003000276653000800306653003000314653002400344100002400368700002000392700001800412700001800430700002200448700001600470700001700486700002600503700002600529856013200555       2024                        eng d  a0305-104800aN-terminal domain of polypyrimidine-tract binding protein is a dynamic folding platform for adaptive RNA recognition0 aNterminal domain of polypyrimidinetract binding protein is a dyn  cAUG  a10683-107040 v5210aCHEMICAL-SHIFT ANISOTROPY10aNMR10aROTATING-FRAME RELAXATION10aTIME-SCALE DYNAMICS1 aDamberger, Fred, F.1 aKrepl, Miroslav1 aArora, Rajika1 aBeusch, Irene1 aMaris, Christophe1 aDorn, Georg1 aSponer, Jiri1 aRavindranathan, Sapna1 aAllain, Frederic, H-T  uhttps://library.ncl.res.in/content/n-terminal-domain-polypyrimidine-tract-binding-protein-dynamic-folding-platform-adaptive-rna03085nas a2200577   4500008004100000022001400041245011300055210006900168260000800237300000700245490000700252520136700259653001001626653001601636653001701652653000801669653001101677653001001688653002001698100002301718700002601741700003301767700002501800700002001825700002001845700002001865700002201885700002201907700002101929700002201950700002201972700002201994700001802016700002402034700002402058700001602082700002802098700001902126700001402145700002802159700002002187700002402207700002202231700002502253700002002278700002002298700002102318700001502339700002302354856013002377       2025                        eng d  a1573-388200aRecommendations for sample selection, collection and preparation for NMR-based metabolomics studies of blood0 aRecommendations for sample selection collection and preparation   cMAY  a660 v213 a<p>
	BackgroundMetabolic profiling of blood metabolites, particularly in plasma and serum, is vital for studying human diseases, human conditions, drug interventions and toxicology. The clinical significance of blood arises from its close ties to all human cells and facile accessibility. However, patient-specific variables such as age, sex, diet, lifestyle and health status, along with pre-analytical conditions (sample handling, storage, etc.), can significantly affect metabolomic measurements in whole blood, plasma, or serum studies. These factors, referred to as confounders, must be mitigated to reveal genuine metabolic changes due to illness or intervention onset.Review objectiveThis review aims to aid metabolomics researchers in collecting reliable, standardized datasets for NMR-based blood (whole/serum/plasma) metabolomics. The goal is to reduce the impact of confounding factors and enhance inter-laboratory comparability, enabling more meaningful outcomes in metabolomics studies.Key conceptsThis review outlines the main factors affecting blood metabolite levels and offers practical suggestions for what to measure and expect, how to mitigate confounding factors, how to properly prepare, handle and store blood, plasma and serum biosamples and how to report data in targeted NMR-based metabolomics studies of blood, plasma and serum.</p>
10aBlood10aMetabolites10aMetabolomics10aNMR10aPlasma10aSerum10aStandardization1 aEmwas, Abdul-Hamid1 aZacharias, Helena, U.1 aAlborghetti, Marcos, Rodrigo1 aGowda, G., A. Nagana1 aRaftery, Daniel1 aMckay, Ryan, T.1 aChang, Chung-ke1 aSaccenti, Edoardo1 aGronwald, Wolfram1 aSchuchardt, Sven1 aLeiminger, Roland1 aMerzaban, Jasmeen1 aMadhoun, Nour, Y.1 aIqbal, Mazhar1 aAlsiary, Rawiah, A.1 aShivapurkar, Rupali1 aPain, Arnab1 aShanmugam, Dhanasekaran1 aRyan, Danielle1 aRoy, Raja1 aSchirra, Horst, Joachim1 aMorris, Vanessa1 aZeri, Ana, Carolina1 aAlahmari, Fatimah1 aKaddurah-Daouk, Rima1 aSalek, Reza, M.1 aLeVatte, Marcia1 aBerjanskii, Mark1 aLee, Brian1 aWishart, David, S.  uhttps://library.ncl.res.in/content/recommendations-sample-selection-collection-and-preparation-nmr-based-metabolomics-studies