Cyclooxygenase-2 inhibitory activity of chromone compounds by comparative molecular field analysis (Comfa)
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 biol...
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| Main Authors: | , |
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| Format: | Article |
| Published: |
2022
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| Online Access: | https://repository.li.mahidol.ac.th/handle/123456789/76110 |
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| Institution: | Mahidol University |
| Summary: | 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. |
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