Prediction of Antiinflammatory Effects of Rosmarinus officinalis L. in Osteoarthritis Through Inhibition in PGE2-R, COX-2, and IL-1b: an In Silico Study

Abstract

Osteoarthritis can cause inflammation, stiffness and pain in the joints. Phytochemical compounds of Rosmarinus officinalis L. (RO) such as Carnosol (CAR), Carnosic Acid (CA), Rosmarinic Acid (RA), and Micromeric Acid (MA) have been proven to be anti-inflammatory alternative drugs. This study was conducted to predict anti-inflammatory effects through the inhibition of several inflammatory mediators in osteoarthritis such as Prostaglandin E2 Receptor (PGE2-R), Cyclooxygenase-2 (COX-2) and Interleukin 1 beta (IL-1β) by identifying the binding affinity, hydrogen bond distance, RMSDAll, and RMSDLigMove of ligand complexes with proteins. Phytochemical compounds of RO were subjected to molecular docking using PyRx 0.8 software with the AutoDock Vina method then analyzed using Biovia Discovery Studio Visualizer 2021 software. The results show that the binding affinity value of molecular docking ligands with PGE2-R showed CAR (-8.70 kcal/mol), CA(-7.30 kcal/mol), RA(-6.80 kcal/mol), and MA (-8.20 kcal/mol). The binding affinity values of molecular docking of ligands with COX-2 are in the following order: CAR (-7.90 kcal/mol), CA (-7.60 kcal/mol), RA (-7.20 kcal/mol), MA (-8.80 kcal/mol). The binding affinity values of molecular docking of ligands with IL-1β are in the following order: CAR (-8.20 kcal/mol), CA (-8.10 kcal/mol), RA (-6.60 kcal/mol), MA (-7.40 kcal/mol). Finally, a molecular dynamics simulation experiment using YASARA software showed that RMSDAll and RMSDLigMove values of the ligands were better than potassium diclofenac. The study concluded that the phytochemical compounds of Rosmarinus officinalis L could inhibit PGE2-R, COX-2, and IL-1b with more negative binding affinity than potassium diclofenac.