期刊
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
卷 22, 期 1, 页码 666-678出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.bmcl.2011.10.059
关键词
Mycobacterium tuberculosis; Antitubercular agents; CoMFA; CoMSIA; 3D-QSAR; Pyrazole
资金
- DST, New Delhi
- Lady Tata Memorial Trust
- All India Council of Technical Education [8022/RID/NPROJ/RPS-5/2003-04]
- Department of Science and Technology [SR/FST/LSI-163/2003]
- Department of Biotechnology [BT/PR11810/BRB/10/690/2009]
- Council of Scientific and Industrial Research [01/23/99/10-EMR-II]
As a part of our ongoing research to develop novel antitubercular agents, a series of N-phenyl-3-(4-fluorophenyl)-4-substituted pyrazoles have been synthesized and tested for antimycobacterial activity in vitro against Mycobacterium tuberculosis H37Rv strain using the BACTEC 460 radiometric system. A 3D-QSAR study based on CoMFA and CoMSIA was performed on these pyrazole derivatives to correlate their chemical structures with the observed activity against M. tuberculosis. The CoMFA model provided a significant correlation of steric and electrostatic fields with the biological activity while the CoMSIA model could additionally shed light on the role of hydrogen bonding and hydrophobic features. The important features identified in the 3D-QSAR models have been used to propose new molecules whose activities are predicted higher than the existing systems. This study provides valuable directions to our ongoing endeavor of rationally designing more potent antitubercular agents. (C) 2011 Elsevier Ltd. All rights reserved.
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