Wanlaya LaosumritJiraporn UngwitayatornMahidol University2022-08-042022-08-042021-07-01Chiang Mai Journal of Science. Vol.48, No.4 (2021), 1045-1056012525262-s2.0-85115779528https://repository.li.mahidol.ac.th/handle/20.500.14594/76110Comparative molecular field analysis (CoMFA) study of chromone compounds as selective COX-2 inhibitor was aimed to derive the structural requirements for higher inhibitory activity. A data set of 36 compounds was divided into training set and test set by k-means clustering analysis based on the biological activity. Four different alignment methods, i.e., pharmacophore-based, docking-based, superimposition, and lowest-energy conformation alignments, were performed. The best CoMFA model obtained from the superimposition alignment showed R2 = 0.918, R2pred = 0.547, and Q2LOO = 0.443. The CoMFA contour maps provided significant structure-activity relationship and the structural features that are useful for designing new and more potent inhibitor.Mahidol UniversityBiochemistry, Genetics and Molecular BiologyChemistryMaterials ScienceMathematicsPhysics and AstronomyArticleSCOPUS