期刊
JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY
卷 29, 期 3, 页码 449-455出版社
TAYLOR & FRANCIS LTD
DOI: 10.3109/14756366.2013.800059
关键词
3D-QSAR CoMFA; carbonic anhydrase inhibitor; mtCA 2; Mycobacterium tuberculosis; sulfonamides
资金
- University Grants Commission, New Delhi, India under UGC [F.30-29/2011(SA-II)]
The human pathogen Mycobacterium tuberculosis contains three beta-carbonic anhydrases (CAs, EC 4.2.1.1) in its genome. Inhibition of some of these CAs was shown to modulate the growth of M. tuberculosis. 3D-QSAR Comparative molecular field analyses (CoMFA) were carried out on inhibitors of the enzyme Rv3588c (also denominated mtCA 2). A series of sulfonamides known to inhibit mtCA 2, including some diazenylbenzenesulfonamides, was considered in our study. The predictive ability of the model was assessed using a test set of seven compounds. The best model has demonstrated a good fit having predictive r(2) value of 0.93 and cross-validated coefficient q(2) value as 0.88 in tripos CoMFA region. Our results indicate that the steric and electrostatic factors play a significant role in mtCA 2 inhibition for the investigated compounds. We proposed nine new not yet synthesized mtCA 2 inhibitors, all of them probably with significantly improved anti-Rv3588c inhibitory activity.
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