Molecular docking and dynamic study with polyphenolic constituents as inhibitors of human tyrosinase enzyme for hyperpigmentation therapy and skin complexion management

Abstract

This research has revealed the molecular docking and dynamics study with few phytomolecules against the human tyrosinase enzyme protein in order to control hyperpigmentation and skin tone in the future. This study set out to find certain phytomolecules that have the capacity to attach to the protein model for the tyrosinase enzyme and block the enzyme's ability to function. We took into account all nine molecules in total, coupled with a protein model of the tyrosinase enzyme, for docking, with energy ranges between -5.3 and -7.4 Kcal/mol. The greatest lowest binding energy for quercetin was -7.4 Kcal/mol. With a model protein, this molecule displayed a variety of interactions, including Van der Waals, conventional hydrogen bonds, covalent bonds, and carbon hydrogen bonds. In this interaction, 3 hydrogen bonds were discovered. The other compounds, such as kaempferol and chlorogenic acid, also demonstrated correct binding with the model tyrosinase and had -7.2 Kcal/mol energy with 3 and 5 hydrogen bonds, respectively. Quercetin, Kaempferol, and Chlorogenic acid are therefore thought to be far more potent than Benztropine and may be used in further clinical research.