Journal
LETTERS IN DRUG DESIGN & DISCOVERY
Volume 7, Issue 3, Pages 149-159Publisher
BENTHAM SCIENCE PUBL LTD
DOI: 10.2174/157018010790596641
Keywords
3D-QSAR; CoMFA; CoMSIA; Ketolide; Antibacterial activity
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Funding
- Natural Science Foundation of Guangdong [06025150]
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Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were performed on a series of ketolide derivatives as antibacterial agents. The 3D-QSAR models resulted from 42 molecules gave r(cv)(2) values of 0.699 and 0.630, r(2) values of 0.945 and 0.925. The predictive ability of CoMFA and CoMSIA, determined using a test set of 10 compounds, gave predictive correlation coefficients of 0.849 and 0.786, respectively. The results provided insight for predictive and diagnostic aspects of ketolide derivatives for better antibacterial activity.
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