An in Silico Study Anti-Inflammatory Activity of Active Compounds Bouea macrophylla Griff Against Toll Like Receptors-4

Abstract

Active compounds of ramania leaf extract (Bouea macrophylla Griff) have potential as an anti- inflammatory. It was found that the active compounds contained in Bouea macrophylla Griff consisted of humulene, caryophyllene, phytol, 2-methyl-cis-7,8-epoxynonadecane, squalene, vitamin E, retinol acetate, ethyl palmitate, gamma-himachalene, and methyl ricinoleate. This study aims to determine whether the active compounds of B. Macrophylla Griff have a good interaction with Toll Like Receptors- 4 as an anti-inflammatory drug candidate. This type of research is in silico using the molecular docking method. The docking process is carried out using Autodock Vina which has been integrated into the PyRx application. All active compounds of Ramania leaf extract meet the requirements of Lipinski's five rules, pharmacokinetic test and toxicity test. The best compound obtained was vitamin e with a binding affinity of -8.9 kcal/mol, had a hydrogen interaction and had the same seven amino acid residues as the inhibitor. The active compound of Ramania leaf extract has a good interaction with Toll Like Receptors- 4, which means it has potential as an anti-inflammatory.