Molecular docking studies on arbutin analogues as inhibitors of tyrosinase enzyme

Abstract

The arbutin presents the starting point of our work which aims to discover new inhibitors of the tyrosinase enzyme. Therefore, we have studied the activity of arbutin derivatives as inhibitors against mushroom tyrosinase based on the molecular docking.

Molecular docking studies were performed on a series of arbutin analogues retrieved from Zinc database (with 70% as similarity threshold).The arbutin 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 arbutin have higher Moldock score (in terms of negative energy) than arbutin and the experimentally known inhibitors of tyrosinase, and showed favourable molecular interactions exhibiting common molecular interaction with Met280, His85, His61 and Asn260 residues of tyrosinase. Furthermore, the top docked compounds used in this work do not violate the Lipinsky rule of five.

Keywords: Arbutin, Molecular docking, Tyrosinase, Inhibition