01655nas a2200301   4500008004100000022001400041245008300055210006900138260008300207300001400290490000700304520066300311653002100974653001000995653001401005653003101019653001501050653001701065100002101082700002101103700002101124700001601145700002201161700001901183700001501202700002201217856011401239       2015                        eng d  a1054-252300aDiscovery of rimonabant and its potential analogues as anti-TB drug candidates0 aDiscovery of rimonabant and its potential analogues as antiTB dr  a233 SPRING STREET, 6TH FLOOR, NEW YORK, NY 10013 USAbSPRINGER BIRKHAUSERcJUL  a2960-29710 v243 a<p>Rimonabant and its analogues have been synthesized in moderate to good yields using a simple synthetic route. All the newly synthesized compounds were subjected to in vitro screening against M. tuberculosis and M. smegmatis. The most potent analogue JMG-14 exhibits MIC value of 3.13 compared to 3.25 and 50 A mu g/ml for ethambutol and pyrazinamide, respectively. The molecular docking reveals that pyrazole ring, number and position of halogen atoms play a crucial role in deciding interactions with MTCYP-121. These findings open up a new avenue in the search of potent anti-TB drugs with rimonabant and its novel analogue JMG-14 as lead molecules.</p>10aDiaryl pyrazoles10aH37Rv10aMTCYP-12110aMycobacterium tuberculosis10aRimonabant10atuberculosis1 aGajbhiye, J., M.1 aMore, Namita, A.1 aPatil, Manoj, D.1 aUmmanni, R.1 aKotapalli, S., S.1 aYogeeswari, P.1 aSriram, D.1 aMasand, Vijay, H.  uhttps://library.ncl.res.in/content/discovery-rimonabant-and-its-potential-analogues-anti-tb-drug-candidates-001950nas a2200193   4500008004100000245013500041210006900176260000800245300000900253490000700262520122700269100001801496700001601514700002901530700002201559700002201581700002101603856013201624       2015                        eng d00aMolecular docking and QSAR analyses for understanding the antimalarial activity of some 7-substituted-4-aminoquinoline derivatives0 aMolecular docking and QSAR analyses for understanding the antima  cSEP  a9-230 v773 a<p>The quinoline moiety is one of the widely studied scaffolds for generating derivatives with various pharmacophoric groups due to its potential antimalarial activities. In the present study, a series of 7-substituted-4-aminoquinoline derivatives were selected to understand their antimalarial properties computationally by molecular modeling techniques including 2D QSAR, comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA) and molecular docking. The 2D-QSAR model built with four descriptors selected by genetic algorithm technique and CoMFA model showed satisfactory statistical results (Q(2) = 0.540, R-ncv(2) = 0.881, F value = 157.09). A reliable CoMSIA model out of the fourteen different combinations has a Q(2) value of 0.638. The molecular docking studies of the compounds for 1CET as the protein target revealed that ten compounds showed maximum interactions with the binding site of the protein. The present study highlights the unique binding signatures of the ligands within the active site groove of the target and it explains the subtle differences in their EC50 values and their mechanism of inhibition. (C) 2015 Elsevier B.V. All rights reserved.</p>1 aShibi, I., G.1 aAswathy, L.1 aJisha, Radhakrishnan, S.1 aMasand, Vijay, H.1 aDivyachandran, A.1 aGajbhiye, J., M.  uhttps://library.ncl.res.in/content/molecular-docking-and-qsar-analyses-understanding-antimalarial-activity-some-7-substituted-400824nas a2200169   4500008004100000245007100041210006900112260000800181300001200189490000600201520025100207100001700458700001800475700001800493700002100511856012200532       2016                        eng d00aEfficient synthesis of potent anti-tubercular drug candidate BM2120 aEfficient synthesis of potent antitubercular drug candidate BM21  cOCT  a806-8110 v93 a<p>A novel five step total synthesis route for an anti-tubercular drug BM212 starting from 4-chlorophenacyl bromide was developed with 48% overall yield. The synthesis is amiable for the synthesis of biologically active derivatives of BM 212.</p>1 aMore, N., A.1 aPatil, M., D.1 aGarud, D., R.1 aGajbhiye, J., M.  uhttps://www.scopus.com/record/display.uri?eid=2-s2.0-85006821396&origin=inward&txGid=dd9ebfd9dd46604a8f7c425b110c73d000880nas a2200169   4500008004100000245013100041210006900172260000800241300001500249490000700264520023800271100001700509700001900526700001800545700002100563856012600584       2018                        eng d00aConvenient synthesis of the enantiomerically pure (S)-2,4-dihydroxybutyl-4-hydroxybenzoate using hydrolytic kinetic resolution0 aConvenient synthesis of the enantiomerically pure S24dihydroxybu  cJUL  a 2093-20980 v483 a(S)-2,4-Dihydroxybutyl-4-hydroxybenzoate was prepared in an extremely simple and practical way with high enantiomeric excess (99% ee) using Jacobsen’s Hydrolytic Kinetic Resolution technique as a key step and source of chirality.
1 aMore, N., A.1 aJadhao, N., L.1 aGarud, D., R.1 aGajbhiye, J., M.  uhttps://library.ncl.res.in/content/convenient-synthesis-enantiomerically-pure-s-24-dihydroxybutyl-4-hydroxybenzoate-using