Cyclooxygenase-2 Inhibitory Activity of Chromone Compounds by Comparative Molecular Field Analysis (CoMFA)
Wanlaya Laosumrit and Jiraporn Ungwitayatorn* Author for corresponding; e-mail address: jiraporn.ung@mahidol.ac.th
Volume :Vol.48 No.4 (July 2021)
Research Article
DOI:
Received: 11 September 2020, Revised: 12 Febuary 2021, Accepted: 16 Febuary 2021, Published: -
Citation: Laosumrit W. and Ungwitayatorn J., Cyclooxygenase-2 Inhibitory Activity of Chromone Compounds by Comparative Molecular Field Analysis (CoMFA), Chiang Mai Journal of Science, 2021; 48(4): 1045-1056.
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, R2 pred = 0.547, and Q2 LOO = 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