Three-dimensional quantitative structure-activity relationship (QSAR) of HIV integrase inhibitors: a comparative molecular field analysis (CoMFA) study

J Med Chem. 1995 Mar 17;38(6):890-7. doi: 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.

Publication types

  • Comparative Study
  • Research Support, U.S. Gov't, P.H.S.

MeSH terms

  • Chemical Phenomena
  • Chemistry, Physical
  • DNA Nucleotidyltransferases / antagonists & inhibitors*
  • Flavonoids / chemistry*
  • Flavonoids / pharmacology*
  • HIV-1 / enzymology
  • Integrases
  • Least-Squares Analysis
  • Models, Molecular*
  • Molecular Conformation
  • Reproducibility of Results
  • Structure-Activity Relationship

Substances

  • Flavonoids
  • DNA Nucleotidyltransferases
  • Integrases