Publication: Cyclooxygenase-2 inhibitory activity of chromone compounds by comparative molecular field analysis (Comfa)
Issued Date
2021-07-01
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ISSN
01252526
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2-s2.0-85115779528
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Mahidol University
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SCOPUS
Bibliographic Citation
Chiang Mai Journal of Science. Vol.48, No.4 (2021), 1045-1056
Suggested Citation
Wanlaya Laosumrit, Jiraporn Ungwitayatorn Cyclooxygenase-2 inhibitory activity of chromone compounds by comparative molecular field analysis (Comfa). Chiang Mai Journal of Science. Vol.48, No.4 (2021), 1045-1056. Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/76110
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Title
Cyclooxygenase-2 inhibitory activity of chromone compounds by comparative molecular field analysis (Comfa)
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Abstract
Comparative 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.