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PHARMASPIRE - Volume 13, Issue 2, April - June, 2021

Pages: 64-71

Date of Publication: 07-Jun-2022

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Molecular docking study of natural compounds as cyclooxygenase-2 inhibitors

Author: Vikram Jeet Singh, Pooja A. Chawla

Category: Pharmaceutics


Natural compounds have been found to possess the anti-inflammatory properties. The study aimed to look for the possible of the natural compounds belonging to alkaloid, phenolic, flavonoids, and terpenoids by docking study with the target protein, cyclooxygenase-2 (COX-2). Crystal structure of COX-2 was retrieved from RCSB Protein Data Bank. Docking study was performed with the help of Auto Dock Vina. Docking study showed that the compounds belonging to alkaloid group, that is, rutaecarpine and tryptanthrine were found to possess high binding energy. Selective COX-2 best known for their anti-inflammatory properties act by blocking COX-2 enzymes suggests the natural compounds exhibited the anti-inflammatory properties by eliminating the signs and symptoms of inflammation.

Keywords: Nonsteroidal anti-inflammatory drugs, anti-inflammatory, cyclooxygenase-2 enzyme, molecular docking


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