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Strathprints serves world leading Open Access research by the University of Strathclyde, including research by the Strathclyde Institute of Pharmacy and Biomedical Sciences (SIPBS), where research centres such as the Industrial Biotechnology Innovation Centre (IBioIC), the Cancer Research UK Formulation Unit, SeaBioTech and the Centre for Biophotonics are based.

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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.