期刊
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
卷 85, 期 -, 页码 255-267出版社
ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER
DOI: 10.1016/j.ejmech.2014.07.100
关键词
Tuberculosis; Quinolines; CoMFA; Hydrazide; Semicarbazide; Thiosemicarbazide
资金
- Department of Biotechnology, India [DBT/CSH/GIA/1490]
- Council of Scientific and Industrial Research (CSIR), India
We report synthesis, anti-tuberculosis activity and 3D-QSAR study of forty nine hydrazide, semicarbazide and thiosemicarbazide derivatives of 4-(adamantan-1-yl)quinoline. The most potent compounds upon evaluation for anti-tuberculosis activity exhibited MIC99 of 3.125 mu g/mL against Mycobacterium tuberculosis H37Rv strain. We applied the in silica technique of 3D-QSAR to study structure activity relationship of the synthesized compounds. The developed CoMFA model exhibited excellent r(ncv)(2) of 0.971, and r(cv)(2) of 0.543. The predicted r(pred)(2) of 0.883 showed that the predicted values were in good agreement with the experimental values. Further, the contour map analysis, suggested that the sterically bulky and electronegative substitutions at the para position of the phenyl ring are favorable for anti-tuberculosis activity. (C) 2014 Elsevier Masson SAS. All rights reserved.
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