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
Full text not available in this repository.Request a copy from the Strathclyde authorAbstract
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. ![]() ![]() ![]() | 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: | 20 Jan 2021 18:33 |
URI: | https://strathprints.strath.ac.uk/id/eprint/16002 |
Export data: |