Narumol PhosrithongJiraporn UngwitayatornSiam UniversityMahidol University2018-11-092018-11-092014-02-01Medicinal Chemistry Research. Vol.23, No.2 (2014), 1037-104515548120105425232-s2.0-84893754956https://repository.li.mahidol.ac.th/handle/20.500.14594/33635The metal-chelating activity of a series of 48 chromone compounds, evaluated by ferrous (Fe2+) chelating test, were subjected to 3D-QSAR studies using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). The best CoMFA model obtained from HF/6-31G*geometry optimization and field fit alignment gave cross-validated r2(q2) = 0.582, non-cross-validated r2= 0.975. The best CoMSIA model gave q2= 0.617, non-cross-validated r2= 0.917. The resulted CoMFA and CoMSIA contour maps proposed the Fe2+-chelating sites of chromone compounds compared with those of quercetin. © 2013 Springer Science+Business Media New York.Mahidol UniversityChemistryPharmacology, Toxicology and PharmaceuticsArticleSCOPUS10.1007/s00044-013-0710-5