Rapid identification of potential tyrosinase inhibitor using <i>in silico<i/> studies

The copper enzyme tyrosinase is essential for melanin production, which dictates the pigmentation of skin, hair, and eyes. Considering tyrosinase's involvement in undesirable skin darkening associated with various skin conditions, the identification of secure and potent natural inhibitors is a primary goal for scientists in the cosmetic and pharmaceutical industries. In this investigation, the binding capabilities of 3000 natural compounds sourced from Vietnamese medicinal flora to tyrosinase were assessed using atomistic simulations. Molecular docking and molecular dynamics studies indicated that the compound 1,8-dihydroxy-4,6-dimethoxy-9-oxo-9H-xanthene-2-carboxylic acid exhibits potential for tyrosinase inhibition relevant to skin disorders. Key amino acid residues, including Arg321, Arg374, Thr391, and Ser394, were found to be significant for ligand interaction. Keywords: tyrosinase inhibitor, molecular docking, molecular dynamic, drug discovery, in silico