Molecular Docking Studies on Gingerol Analogues toward Mushroom Tyrosinase

The gingerol presents the starting point of our work which aims to discover new inhibitors of the tyrosinase enzyme. Therefore, we have studied the activity of gingerol derivatives as inhibitors against mushroom tyrosinase based on the molecular docking. Molecular docking studies were performed on a series of gingerol analogues retrieved from Zinc database (with 70% as similarity threshold). The gingerol analogues were docked within the active site region of mushroom tyrosinase (PDB: 2Y9X) using Molegro Virtual Docker V.5.0. The results of molecular docking studies revealed that some analogues of gingerol have higher Moldock score (in terms of negative energy) than gingerol and the experimentally known inhibitors of tyrosinase, and showed favourable molecular interactions exhibiting common molecular interaction with Ala323, Met280 and Asn260 residues of tyrosinase. Furthermore, the top docked compounds used in this work do not violate the Lipinsky rule of five.