Patcharawee NunthanavanitNahoum G. AnthonyBlair F. JohnstonSimon P. MackayJiraporn UngwitayatornSrinakharinwirot UniversityUniversity of StrathclydeMahidol University2018-07-122018-07-122008-06-01Archiv der Pharmazie. Vol.341, No.6 (2008), 357-36415214184036562332-s2.0-50949092681https://repository.li.mahidol.ac.th/handle/20.500.14594/19081Three-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 (r 2pred) 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. © 2008 Wiley-VCH Verlag GmbH & Co. KGaA.Mahidol UniversityChemistryPharmacology, Toxicology and PharmaceuticsArticleSCOPUS10.1002/ardp.200700229