3D-QSAR studies on chromone derivatives as HIV-1 protease inhibitors: application of molecular field analysis.

摘要: Three-dimensional quantitative structure-activity relationship (3D-QSAR) models were developed for chromone derivatives against HIV-1 protease using molecular field analysis (MFA) with genetic partial least square algorithms (G/PLS). Three different alignment methods: fit, pharmacophore-based, and receptor-based used to derive three MFA models. All produced good predictive ability high cross-validated r2 (r2cv), conventional r2, (r2pred) values. The showed the best statistical results r2cv = 0.789, 0.886, r2pred 0.995. result obtained from model was compared docking simulation of most active compound 21 in this series binding pocket (PDB entry 1AJX). It shown that related well structure complex can provide guidelines design more potent inhibitors.