QSAR modelling of HIV-1 reverse transcriptase inhibition by benzoxazinones using a combination of P_VSA and pharmacophore feature descriptors

Bioorg Med Chem Lett. 2004 Dec 20;14(24):6089-94. doi: 10.1016/j.bmcl.2004.09.068.

Abstract

In pursuit of better anti-HIV drugs, a quantitative structure-activity relationship analysis using a novel set of 2D descriptors was performed on a series of HIV-1 reverse transcriptase inhibitory benzoxazinones. The QSAR models derived from the above mentioned descriptors were found to be statistically significant and exhibited superior predictive power. The results of the study justify the application of the descriptors for exploring the binding mode of the benzoxazinones to the enzyme.

Publication types

  • Comparative Study
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Combinatorial Chemistry Techniques
  • Drug Design
  • Drug Evaluation, Preclinical / methods
  • HIV Reverse Transcriptase / antagonists & inhibitors*
  • Molecular Structure
  • Oxazines / chemistry
  • Oxazines / pharmacology*
  • Quantitative Structure-Activity Relationship*

Substances

  • Oxazines
  • HIV Reverse Transcriptase