In silico anti-inflammatory activity evaluation of some bioactive compound from ficus religiosa through molecular docking approach

Abstract

Abstract This tree generally is used as traditional medicine for several ailments. In this research, the In Silico approach using molecular docking has been applied to 11 compounds from the Ficus religiosa to the cyclooxygenase-2 (COX-2) receptor. This study aimed to predict the ability of 11 compounds from the Ficus religiosa in inhibition COX-2 enzyme as a prostaglandin source. The detailed information was obtained using the molecular docking approach. Docking simulation for 11 compounds was executed through AutodockVina embedded in MGL Tools 1.5.6. The lowest binding energy of the complexes was visualized by using Discovery Studio (Biova) software. It was found that campesterol provided the lowest binding energy to COX-2, while kaempferol strongly was tied to TYR385 and SER530 of the receptor. The compounds containing anti-inflammatory effect have the lowest binding energy, and binds to the residue as native ligands. This result is indicated that the compounds from Ficus religiosa have potency as an anti-inflammatory agent. Still, advanced research is needed to examine more ligands from Ficus religiosa to isolate the best conformation.