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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Official URL: http://dx.doi.org/10.1002/ardp.200700229

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.

Creators(s):	Nunthanavanit, Patcharawee, Anthony, N.G. ORCID: https://orcid.org/0000-0002-2026-8763, Johnston, B.F. ORCID: https://orcid.org/0000-0001-9785-6822, Mackay, S.P. ORCID: https://orcid.org/0000-0001-8000-6557 and Ungwitayatorn, Jiraporn;
Item type:	Article
ID code:	16002
Keywords:	alignment, chromone derivatives, HIV-1 protease, molecular field analysis (MFA), 3D-QSAR, Therapeutics. Pharmacology, Pharmacy and materia medica, Microbiology, Drug Discovery, Pharmaceutical Science
Subjects:	Medicine > Therapeutics. Pharmacology Medicine > Pharmacy and materia medica Science > Microbiology
Department:	Faculty of Science > Strathclyde Institute of Pharmacy and Biomedical Sciences
Depositing user:	Ms Ann Barker-Myles
Date deposited:	17 Feb 2010 13:54
Last modified:	01 Aug 2020 16:02
URI:	https://strathprints.strath.ac.uk/id/eprint/16002
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