Cyclooxygenase-2 inhibitory activity of chromone compounds by comparative molecular field analysis (Comfa)

• Main Authors: Wanlaya Laosumrit, Jiraporn Ungwitayatorn
• Other Authors: Mahidol University
• Format: Article
• Published: 2022
• Subjects: Biochemistry, Genetics and Molecular Biology; Chemistry; Materials Science; Mathematics; Physics and Astronomy
• Online Access: https://repository.li.mahidol.ac.th/handle/123456789/76110

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.