Three-Dimensional Quantitative Structure-Activity Relationship (QSAR) of HIV Integrase Inhibitors: A Comparative Molecular Field Analysis (CoMFA) Study
- 1 March 1995
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of Medicinal Chemistry
- Vol. 38 (6) , 890-897
- https://doi.org/10.1021/jm00006a006
Abstract
We present the results from a comparative molecular field analysis (CoMFA) of a set of flavone analogs that inhibit HIV-1 integrase-mediated cleavage (3'-processing step) and integration (strand transfer step) in vitro. The results indicate a strong correlation between the inhibitory activity of these flavones and the steric and electrostatic fields around them. CoMFA quantitative structure-activity relationship models with considerable predictive ability (cross-validated r2 as high as 0.8) were obtained.Keywords
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