Журнал клинической токсикологии
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Molecular Docking Studies of Phytochemicals of Allophylus Serratus against Cyclooxygenase-2 Enzyme

Kero Jemal*

Background: Allophylus serratus is a medicinal plant used traditionally as anti-inflammatory agent. The main objectives of this study are to identify phytochemical compounds that have anti-inflammatory properties from the leaf extracts of Allophylus serratus and to search for cyclooxygenase-2 (COX-2) enzyme inhibitors through molecular docking.

Result: From the GC-MS analysis of leaf extracts of Allophylus serratus, ten of the phytochemical compounds which satisfy were analyzed for their drug likeliness based on Lipinski’s rule of five and inhibitor property against the Cyclooxygenase (COX-2) enzyme, a protein responsible for inflammation. These phytochemical compounds were subjected to docking experiments using Auto Dock Vina. The results from molecular docking study revealed that 1H-Benzocycloheptene, 2,4a,5,6,7,8-hexahydro-3,5,5,9-tetramethyl-, (R)-, Sulfurous acid, dipentyl ester and 1,2-Benzenedicarboxylic acid, bis (2-methylpropyl) ester bind effectively to the active site region of COX-2 with a binding energy of -8.9, -8.4, and -7.9, respectively. The binding energy of the phyto-compounds was compared with the known anti-inflammatory drug Diclofenac that inhibit COX-2 enzyme.

Conclusion: It was found that the phytochemical compounds from leaf extracts of Allophylus serratus have strong inhibitory effect on COX-2 enzyme and as a result they have potential anti-inflammatory medicinal values. Thus the study puts forth experimental validation for traditional antidote and these phyto-compounds could be further promoted as potential lead molecule.