Journal of Medicinal Chemistry · 1995 · 86 citations · 0 references
PharmacyMedicinal ChemistryPharmacologyDrug DesignDrug DiscoveryStructure-activity RelationshipsAntiviral PharmacologyDrug-receptor InteractionsEnzyme InhibitionLigand BindingQuantitative Structure-activity RelationshipsStructure-activity Relationship AnalysisAntiviral Structure-activity RelationshipsComparative Molecular Field AnalysisIntegrase ProteinsIntegrase Strand Transfer InhibitorsIntegrase-mediated IntegrationIntegrase-mediated RecombinationQuantitative Structure-property Relationship ModelsStructure-activity Relationship Modeling
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.