Molecular Docking and Toxicity Test of Apigenin Derivative Compounds as an Anti-Aging Agent

Abstract

The intrinsic factors that caused aging are enzymes such as hyaluronidase and elastase by oxidative stress mechanism. Antioxidants are the bioactive compounds which are highly important to fight against oxidative stress that can cause aging. Modified compounds o121–15f apigenin have reported can act as an antioxidant. The aim of this study was to determine candidate of apigenin derivative compounds that were potential to inhibit hyaluronidase and elastase enzyme by using molecular docking method with human target protein with pdb.id : 2JIE and 5JMY. Molecular docking was done using windows operating system with several softwares, i.e: PLANTS, YASARA and MarVinSketch. Visualization of bonding modes between the ligand and amino acid residues was done with PyMol. Of the 50 apigenin derivative compounds tested, obtained 9 compounds with lower docking scores than apigenin in inhibiting hyaluronidase and 5 compounds in inhibiting elastase enzyme. 3’6-diamineapigenin had the lowest docking score (-62.39) in inhibiting hyaluronidase enzyme (2JIE) and 3’amineapigenin had the lowest docking score (-91.31) in inhibiting elastase enzyme (5JMY). The binding interactions of the actively docked conformations of the ligand and the target protein have been identified and showed the most amino acid residues that considered affect hyaluronidase and elastase inhibition process such as VAL_710, GLU_762 and VAL_763. Based on these results, there are some antioxidants of the apigenin derivative compounds that recommended as an anti-aging agent. Keywords: apigenin, antioxidant, anti-aging, molecular docking