Three-Dimensional Quantitative Structure-Activity Relationship (QSAR) of HIV Integrase Inhibitors: A Comparative Molecular Field Analysis (CoMFA) Study

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 o...

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Bibliographic Details
Published in:Journal of medicinal chemistry 1995-03, Vol.38 (6), p.890-897
Main Authors: Raghavan, K, Buolamwini, John K, Fesen, Mark R, Pommier, Yves, Kohn, Kurt W, Weinstein, John N
Format: Article
Language:English
Subjects:
AIDS/HIV
Biological and medical sciences
Chemical Phenomena
Chemistry, Physical
DNA Nucleotidyltransferases - antagonists & inhibitors
Flavonoids - chemistry
Flavonoids - pharmacology
General pharmacology
HIV-1 - enzymology
human immunodeficiency virus 1
Integrases
Least-Squares Analysis
Medical sciences
Models, Molecular
Molecular Conformation
Pharmacology. Drug treatments
Physicochemical properties. Structure-activity relationships
Reproducibility of Results
Structure-Activity Relationship
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Summary: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.
ISSN:0022-2623
1520-4804
DOI:10.1021/jm00006a006