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

Nunthanavanit, Patcharawee and Anthony, N.G. and Johnston, B.F. and Mackay, S.P. and Ungwitayatorn, Jiraporn (2008) 3D-QSAR studies on chromone derivatives as HIV-1 protease inhibitors: application of molecular field analysis. Archiv der Pharmazie, 341 (6). pp. 357-364. ISSN 0365-6233

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Abstract

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: field fit, pharmacophore-based, and receptor-based were used to derive three MFA models. All models produced good predictive ability with high cross-validated r2 (r2cv), conventional r2, and predictive r2 (r2pred) values. The receptor-based MFA showed the best statistical results with r2cv = 0.789, r2 = 0.886, and r2pred = 0.995. The result obtained from the receptor-based model was compared with the docking simulation of the most active compound 21 in this chromone series to the binding pocket of HIV-1 protease (PDB entry 1AJX). It was shown that the MFA model related well with the binding structure of the complex and can provide guidelines to design more potent HIV-1 protease inhibitors.