In Silico Molecular Estimation of Flavonoid as A Cyclooxygenase-2 Inhibitor
Abstract
The search for new COX-2 inhibitors is a prominent field of anti-inflammatory medication development. Quercetin is a flavonoid that has recently been identified as a COX-2 inhibitor. So yet, no research has been done to delve deeper into the mechanism and binding manner of the protein. The current study used molecular docking simulations to investigate its binding style and molecular interactions with the COX-2 enzyme's ligand binding site. Quercetin made numerous molecular connections with COX-2 active, particularly with Arg102, Tyr355, and Met252. The main attractive forces in macromolecular contacts were hydrogen bonding, dipole-dipole interactions, and hydrophobic interactions. Quercetin's molecular changes are explored, which could lead to the ligand's further improvement as a novel lead molecule against the COX-2 enzyme.
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