ISSN : 2663-2187

Molecular Docking and Simulation-Binding Analysis of Selected Phytochemicals Derived From Artemisia Herba Alba Against Cyclooxygenase-2 Enzyme

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Abdelkebir Khededja, Adjroud Ounassa, Laref Nora
» doi: 10.48047/AFJBS.7.1.2025.181-196

Abstract

Artemisia Herba Alba 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 Artemisia Herba Alba and to search for cyclooxygenase-2 (COX-2) enzyme inhibitors through molecular docking. From the GC-MS analysis of leaf extracts of this plant, various phytochemicals were identified. About 09 of these phytochemical compounds 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.The phytochemical compounds which satisfy the Lipinski’s rule such as Androstane-3,17-dione and Splendor were subjected to docking experiments using AutoDock Vina. The results from molecular docking study revealed that Androstane-3,17-dione ,Splendor bind effectively to the active site region of COX-2 with a binding energy of -7.7, -7.0, respectively. The binding energy of the phyto-compounds were compared with the known anti-inflammatory drug Diclofenac that inhibit COX-2 enzyme. It was found that the phytochemical compounds from leaf extracts of Artemisia Herba Alba have strong inhibitory effect on COX-2 enzyme and as a result they have potential anti-inflammatory medicinal values.

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