02543nas a2200325   4500008004100000022001400041245016900055210006900224260010700293300001400400490000700414520138800421653000601809653000601815653001701821653002801838653001701866653001101883653002201894653001301916100001801929700001901947700001801966700001901984700001902003700002302022700002102045700001902066856013202085       2016                        eng d  a0960-894X00aSynthesis, biological evaluation and molecular docking study of some novel indole and pyridine based 1,3,4-oxadiazole derivatives as potential antitubercular agents0 aSynthesis biological evaluation and molecular docking study of s  aTHE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLANDbPERGAMON-ELSEVIER SCIENCE LTDcAPR   a1776-17830 v263 a<p>A series of indole and pyridine based 1,3,4-oxadiazole derivatives 5a-t were synthesized and evaluated for their in vitro antitubercular activity against Mycobacterium tuberculosis H37Ra (MTB) and Mycobacterium bovis BCG both in active and dormant state. Compounds 5b, 5e, 5g and 5q exhibited very good antitubercular activity. All the newly synthesized compounds 5a-t were further evaluated for antiproliferative activity against HeLa, A549 and PANC-1 cell lines using modified MTT assay and found to be noncytotoxic. On the basis of cytotoxicity and MIC values against Mycobacterium bovis BCG, selectivity index (SI) of most active compounds 5b, 5e, 5g and 5q was calculated (SI = GI(50)/MIC) in active and dormant state. Compounds 5b, 5e and 5g demonstrated SI values &gt;= 10 against all three cell lines and were found to safe for advance screening. Compounds 5a-t were further screened for their antibacterial activity against four bacteria strains to assess their selectivity towards MTB. In addition, the molecular docking studies revealed the binding modes of these compounds in active site of enoyl reductase (InhA), which in turn helped to establish a structural basis of inhibition of mycobacteria. The potency, low cytotoxicity and selectivity of these compounds make them valid lead compounds for further optimization. (C) 2016 Elsevier Ltd. All rights reserved.</p>10a110a310a4-Oxadiazole10aAntitubercular activity10aCytotoxicity10aIndole10aMolecular docking10aPyridine1 aDesai, N., C.1 aSomani, Hardik1 aTrivedi, Amit1 aBhatt, Kandarp1 aNawale, Laxman1 aKhedkar, Vijay, M.1 aJha, Prakash, C.1 aSarkar, Dhiman  uhttps://library.ncl.res.in/content/synthesis-biological-evaluation-and-molecular-docking-study-some-novel-indole-and-pyridine-002411nas a2200289   4500008004100000022001400041245014300055210006900198260008300267300001200350490000700362520141000369653000601779653000601785653001701791653002701808653001701835653001301852653001301865653000901878100001801887700002101905700002001926700002301946700002101969856013101990       2016                        eng d  a1054-252300aSynthesis, biological valuation, and QSAR studies of novel pyrazole bearing pyridyl oxadiazole analogues as potential antimicrobial agents0 aSynthesis biological valuation and QSAR studies of novel pyrazol  a233 SPRING STREET, 6TH FLOOR, NEW YORK, NY 10013 USAbSPRINGER BIRKHAUSERcAPR  a712-7270 v253 a<p>A new series of 1-(2-(3-(4-nitrophenyl)-1-phenyl-1H-pyrazol-4-yl)-5-(pyridin-4-yl)-1,3,4 -oxadiazol-3(2H)-yl)-3-(aryl)prop-2-en-1-ones (5a-l) were synthesized by a simple and efficient synthetic protocol. The newly synthesized compounds were characterized by IR, H-1 NMR, C-13 NMR and Mass spectroscopy. The resulting structural diversity was screened for its antimicrobial activity the following bacterial and fungal strains: two Gram-positive bacteria [Staphylococcus aureus (MTCC-96), Streptococcus pyogenes (MTCC-442)], two Gram-negative bacteria [Escherichia coli (MTCC-443), Pseudomonas aeruginosa (MTCC-1688)] and three fungal species (C. albicans, A. niger and A. clavatus). Following this, in vitro cytotoxicity activity against HeLa cell lines was measured by MTT [3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazoliumbromide] assay. The observations derived from the diverse assays were utilized for building classification models based on a binary QSAR approach termed recursive partitioning (RP) analysis to probe the physic-chemical properties influencing the SAR for molecules. The decision tree derived from RP analysis could highlight structural characteristics that discriminate the actives from inactives which can serve as guide to design molecules with improved potency. In silico ADME predictions were performed to gauge their pharmacokinetic, safety and drug likeness profile.</p>10a110a310a4-Oxadiazole10aAntimicrobial activity10aCytotoxicity10aPyrazole10aPyridine10aQSAR1 aDesai, N., C.1 aKotadiya, G., M.1 aTrivedi, A., R.1 aKhedkar, Vijay, M.1 aJha, Prakash, C.  uhttps://library.ncl.res.in/content/synthesis-biological-valuation-and-qsar-studies-novel-pyrazole-bearing-pyridyl-oxadiazole-101681nas a2200265   4500008004100000022001400041245010000055210006900155260000800224300001400232490000600246520083600252653000601088653001901094653002201113653001801135653001901153653001301172100002001185700001601205700001801221700001801239700002701257856013101284       2018                        eng d  a2365-654900aOne pot synthesis and biological evaluation of some new pyridine-3,5-dicarbonitrile derivatives0 aOne pot synthesis and biological evaluation of some new pyridine  cMAR  a3374-33780 v33 a<p>We have developed eco-friendly route for the synthesis of title compounds by using simple compounds like aromatic aldehydes, malononitrile, 4-bromothiophenol and NaHCO3. In continuation to this, a series of pyridine-3,5-dicarbonitriles were synthesized with excellent yields and assessed for their invitro antitubercular and antimicrobial activity. The results of the antimicrobial study showed potent antimicrobial activity as compared to the standard drugs (Chloramphenicol and Griseofulvin). It was noticed that the presence of electron donating groups significantly increases the antibacterial activity of the newly synthesized compounds. The title compounds further evaluated for antitubercular activity and from the promising results, they were found to possess significant biological activity against M. tuberculosis.</p>10a310a4-Arylpyridine10a5-dicarbonitriles10aAntimicrobial10aAntitubercular10aCatalyst1 aJoshi, Hitendra1 aShah, Nirav1 aSakar, Dhiman1 aDesai, N., C.1 aJadeja, Krunalsinh, A.  uhttps://library.ncl.res.in/content/one-pot-synthesis-and-biological-evaluation-some-new-pyridine-35-dicarbonitrile-derivatives01948nas a2200265   4500008004100000022001100041245013300052210006900185260000800254300001200262490000700274520102200281653002701303653003001330653002601360100001801386700001801404700001901422700002801441700001901469700002001488700002301508700001901531856013201550       2018                        eng d  a39791100aSynthesis, biological evaluation, and molecular docking study of pyridine clubbed 1,3,4-oxadiazoles as potential antituberculars0 aSynthesis biological evaluation and molecular docking study of p  cJAN  a524-5400 v483 a<p>A series of pyridine clubbed 1,3,4-oxadiazole derivatives were efficiently synthesized, characterized by standard spectral techniques and evaluated for their in vitro antitubercular activity against Mycobacterium tuberculosis (MTB) H37Ra and Mycobacterium bovis BCG in active and dormant state using an established methods. Compounds 5a, 5m, and 5t were identified as the most active compounds against MTB. Molecular docking was performed against MTB enoyl-ACP (CoA) reductase (FabI/ENR/InhA) enzyme to predict the binding modes and affinity. The theoretical predictions from molecular docking could establish a link between the observed biological activity and the binding affinity shedding light into specific bonded and non-bonded interactions influencing the activity. The active compounds were studied for cytotoxicity against three cell lines and were found to be non-cytotoxic. Specificity of these compounds was checked by screening them for their antibacterial activity against four bacterial strains.</p>10aantibacterial activity10aantituberculosis activity10acytotoxicity activity1 aDesai, N., C.1 aTrivedi, Amit1 aSomani, Hardik1 aJadeja, Krunalsingh, A.1 aVaja, Darshita1 aNawale, Laxaman1 aKhedkar, Vijay, M.1 aSarkar, Dhiman  uhttps://library.ncl.res.in/content/synthesis-biological-evaluation-and-molecular-docking-study-pyridine-clubbed-134-oxadiazoles