Molecular docking of 2,4,6- triaminopyrimidine derivatives as tyrosinase inhibitors

Tyrosinase is a copper-containing monooxygenase that catalyzes the oxidation of tyrosine and produces melanin in melanocytic cells. The excessive production of melanin leads to hyperpigmentation disorders, wrinkling, and melasma and skin cancer. Inhibition of melanin synthesis is being considered as a valid therapeutic strategy for the treatment of advanced melanotic melanomas and other pigmentation disorders. Studies on the synthetic compounds with inhibitory potential have resulted in the discovery of some effective agents. In this study, two novel 2, 4, 6-triaminopyrimidine derivatives were synthesized and evaluated as tyrosinase inhibitors. The mushroom tyrosinase (PDBID 2Y9X) was docked with synthesized compound and the binding energy was calculated. The chemical structure of compounds was designed using the ChemDraw program. It then subjected to HyperChem software for energy minimization. Docking study was performed by Autodock 4.2 program. The docking between tyrosinase and synthetic compounds suggest that these compounds significantly inhibit tyrosinase activity. The structures of the compounds were confirmed by FT-IR, C NMR, and H NMR

کلیدواژه ها:

2 ، 4 ، 6-triaminopyrimidine ، Tyrosinase ، Inhibitor ، Molecular docking