Anti-inflammatory ability of licorice (Glycyrrhiza glabra) root extract in cyclooxygenase-2 enzyme inhibition: In silico study

Abstract

Background: Inflammation represents the body's natural response to injury, which can be induced by chemical, physical, or biological agents. Current approaches to managing inflammatory conditions involve addressing the primary etiological factors and administering anti-inflammatory medications like Nonsteroid Anti Inflammatory Drugs (NSAIDs) in inhibiting cyclooxygenase 2 (COX-2). However, data from 2021 reveals that 78.8% of patients experience gastritis as a side effect of such treatment. Licorice root extract (LRE)-an ayurvedic plants emerges as a promising alternative due to its potent anti-inflammatory properties attributed to the presence of glycyrrhizin, constituting between 2% to 25% of its dry weight. Objectives: To find out and determine the molecular inhibition of compound in LRE against COX-2 enzyme. Method: The process involves isolating the active constituents of LRE using pubchem and BioVia application, isolation active site of COX-2 by exploring RCSB PDB and isolate it using PyMol and engaging in molecular docking simulations using PyRx. Results and discussions: Cyclooxygenase-2 (COX-2) emerges as a pivotal enzymatic orchestrator intricately woven into the fabric of the inflammatory cascade. Licorice root extract stands at the forefront of prospective candidates in the realm of anti-inflammatory drug development, buoyed by its remarkable anti-inflammatory attributes. Regarding to ∆Gbind value, molecular docking tests show LRE compounds inhibit COX-2 better than arachidonic acid and mefenamic acid. Six LRE compounds outperform reference compounds, indicating potential anti-inflammatory capabilities. Other compounds show anti-inflammatory activity, and RMSD values affirm the accuracy of in silico predictions. Conclusion: LRE had potential as oral topical anti-inflammatory drugs through COX-2 inhibition with the best anti-inflammation ability is 18β‐glycyrrhetic acid.