NDLI: Synthesis, in vitro antitubercular activity and 3D-QSAR study of 1,4-dihydropyridines.

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Year: 2010 Volume: 14 Issue: 1

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Synthesis, in vitro antitubercular activity and 3D-QSAR study of 1,4-dihydropyridines.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Manvar, Atul T. Pissurlenkar, Raghuvir R. S. Virsodia, Vijay R. Upadhyay, Kuldip D. Manvar, Dinesh R. Mishra, Arun K. Acharya, Hrishikesh D. Parecha, Alpesh R. Dholakia, Chintan D. Shah, Anamik K. Coutinho, Evans C.
Description	Country affiliation: India Author Affiliation: Manvar AT ( Department of Chemistry, Saurashtra University, Rajkot, 360 005, Gujarat, India.)
Abstract	In continuation of our research program on new antitubercular agents, this article is a report of the synthesis of 97 various symmetrical, unsymmetrical, and N-substituted 1,4-dihydropyridines. The synthesized molecules were tested for their activity against M. tuberculosis H (37)Rv strain with rifampin as the standard drug. The percentage inhibition was found in the range 3-93%. In an effort to understand the relationship between structure and activity, 3D-QSAR studies were also carried out on a subset that is representative of the molecules synthesized. For the generation of the QSAR models, a training set of 35 diverse molecules representing the synthesized molecules was utilized. The molecules were aligned using the atom-fit technique. The CoMFA and CoMSIA models generated on the molecules aligned by the atom-fit method show a correlation coefficient (r (2)) of 0.98 and 0.95 with cross-validated r (2)(q (2)) of 0.56 and 0.62, respectively. The 3D-QSAR models were externally validated against a test set of 19 molecules (aligned previously with the training set) for which the predictive r(2)(r(r)(pred)) is recorded as 0.74 and 0.69 for the CoMFA and CoMSIA models, respectively. The models were checked for chance correlation through y-scrambling. The QSAR models revealed the importance of the conformational flexibility of the substituents in antitubercular activity.
File Format	HTM / HTML
ISSN	13811991
Issue Number	2
Volume Number	14
e-ISSN	1573501X
Journal	Molecular Diversity
Language	English
Publisher	Springer
Publisher Date	2010-05-01
Publisher Place	Netherlands
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Discipline Molecular Biology Antitubercular Agents Chemistry Pharmacology Dihydropyridines Mycobacterium Tuberculosis Drug Effects Chemical Synthesis Computer Simulation Models, Molecular Quantitative Structure-activity Relationship Journal Article Research Support, N.i.h., Intramural Research Support, Non-u.s. Gov't
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Medicine Drug Discovery Molecular Biology Physical and Theoretical Chemistry Information Systems Catalysis Inorganic Chemistry

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