In-Silico Validation of Glycyrrhizin against Proinflammatory Mediator COX-2: Anti-Proliferative Potential

Abstract

Background: Licorice's scientific name is Glycyrrhiza glabra. It is a well-known medicinal plant that grows in numerous locations throughout the world. It is one of the most ancient and widely utilised plants and has been used for a very long period in both western and eastern nations. The primary source of the triterpenoid saponin, glycyrrhizic acid (also known as glycyrrhizin), which is a sweeter component and around 50 times sweeter than sugar, was the Glycyrrhiza glabra (Fabaceae) root. Glycyrrhetinic acid has been found as the chemical constituent of glycyrrhizin. Aim: The current work sought to elucidate the molecular basis for glycyrrhizin's antiproliferative activity against the COX-2 enzyme, which functions as a proinflammatory factor in proliferation. Method: A molecular docking method was employed in the current work to look for COX 2 protein inhibitors. The binding was determined by the Auto Dock software utilising a grid-based docking method. Compounds' 2D structures were constructed using the Merck Molecular Force Field, converted to 3D, and then energetically reduced up to an arms gradient of 0.01. (MMFF). Results: The molecular docking result revealed that glycyrrhizin showed encouraging docking score. The docking score found to be -7.7 kcal mol–1. Conclusion: The interaction of ligand hits to targeted site and docking score finding it can be predicted that glycyrrhizin found in the plants G.glabra exhibited good inhibitor of COX 2 protein inhibitors.