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Cyclooxygenase-2 Inhibitory Activity of Chromone Compounds by Comparative Molecular Field Analysis (CoMFA)
Paper Type  |
Contributed Paper |
Title |
Cyclooxygenase-2 Inhibitory Activity of Chromone Compounds by Comparative Molecular Field Analysis (CoMFA) |
Author |
Wanlaya Laosumrit and Jiraporn Ungwitayatorn |
Email |
jiraporn.ung@mahidol.ac.th |
|
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 |
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Start & End Page |
1045 - 1056 |
Received Date |
2020-09-11 |
Revised Date |
2021-02-12 |
Accepted Date |
2021-02-16 |
Full Text |
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Keyword |
chromone compounds, COX-2 inhibitor, comparative molecular field analysis (CoMFA) |
Volume |
Vol.48 No.4 (July 2021) |
DOI |
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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. |
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