A 3D-QSAR study of HIV integrase inhibitors (Meeting abstract).

Important note: Information in this article was accurate in 1995. The state of the art may have changed since the publication date.

A 3D-QSAR study of HIV integrase inhibitors (Meeting abstract).

Proc Annu Meet Am Assoc Cancer Res; 35:A2015 1994. Unique Identifier : AIDSLINE ICDB/95603701
Raghavan K; Buolamwini JK; Myers T; Zaharevitz DW; Paull KD; Fesen M; Mazumder A; Pommier Y; Kohn KW; Grever MR; et al; Developmental Therapeutics Program, Div. of Cancer Treatment,; NCI, Bethesda, MD 20892

Abstract: Using the comparative molecular field analysis technique, we have studied a set of flavone analogs that inhibit HIV-1 integrase-mediated cleavage and integration in vitro. The results indicate a correlation between the inhibitory activity of these flavones and the steric and electrostatic fields around them. The 3D-QSAR models developed for the flavones indicate regions in three-dimensional space that may be important for inhibition of both the cleavage and integration steps mediated by the integrase. QSAR models with considerable predictive ability (cross-validated r2 up to 0.8) have been obtained. These predictions, among other factors, are being used (1) to direct testing of additional compounds for activity in vitro against the integrase; (2) to select additional compounds for submission to the NCI's HIV drug screening program; and (3) to direct synthesis of new analogs.

Keywords: Antiviral Agents/CHEMISTRY/*TOXICITY Comparative Study Drug Design Drug Screening/METHODS DNA Nucleotidyltransferases/*ANTAGONISTS & INHIB Flavones/CHEMISTRY/*TOXICITY HIV-1/DRUG EFFECTS/*ENZYMOLOGY/GENETICS Models, Molecular Predictive Value of Tests Structure-Activity Relationship Virus Integration/*DRUG EFFECTS ABSTRACT
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M9521046

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