Simulasi Dinamika Molekuler Senyawa Asam Ferulat dan Turunannya dari Kulit Buah Nanas (Ananas comosus) sebagai Inhibitor Enzim Tirosinase

Abstract

Tyrosinase enzyme is the key in the melanin pigment formation process. Inhibition of tyrosinase enzyme activity, both competitive and non-competitive is the basis for the developing of skin lightening agents. Ferulic acid is a powerful antioxidant compound and can protect the skin from the adverse effects of UV rays that induce oxidative stress. This study aims to identify the molecular interactions between ferulic acid compounds from pineapple peel (Ananas comosus) and their derivatives against the tyrosinase enzyme using molecular dynamics methods. The molecule compounds are modeled using Quantum ESPRESSO v.6.6. The best model was chosen for an interaction study using MGLTools 1.5.6 with AutoDock 4.2. The best conformation of the molecular docking results was then confirmed for stability by molecular dynamics simulation using Gromacs 2016.3. Based on molecular docking results, iso-ferulic acid compounds had the best affinity, with a binding free energy value of −25.06 kJ/mol and has a bond with zinc metal (Zn) on the active site of the tyrosinase enzyme. Then the compound has good interaction stability based on the graphs of RMSD, RMSF, Rg, SASA, RDF, and H-bond. Therefore, iso-ferulic acid compounds are predicted to be used as candidates for competitive and non-competitive inhibitors of the tyrosinase enzyme.