In-silico evaluation of potential plant-based tyrosinase inhibitors for cosmetic and pharmaceutical applications.

Abstract

Tyrosinase is involved in a critical step of melanin synthesis; therefore, tyrosinase inhibitors are gaining more importance in the medicinal and cosmetic industry for the treatment of different pigmentary disorders. In the last decades, mushroom tyrosinase was used as a standard enzyme for the identification and advancement of most tyrosinase inhibitors. Due to differences in structure and substrate specificity between mushroom and human tyrosinase, there is a need for a more specific study with human tyrosinase. Additionally, the tyrosinase inhibitors which are currently in use have various side effects, therefore, safer inhibitors from natural sources are required. Different tyrosinase inhibitors from natural sources (aloesin, norartocarpetin, hesperetin, morin and taxifolin) were evaluated for an effective eco-friendly whitening agent using different bioinformatics tools. To check the efficacy and safety of the selected compounds ADME analysis was performed which showed that all the selected compounds fulfilled most of the parameters of general drug discovery. Docking of selected ligands was performed against the predicted structure of human tyrosinase; and the binding affinity (in kcal/mol) of kojic acid, aloesin, norartocarpetin, hesperetin, morin and taxifolin were obtained to be - 5.6, - 7.2, - 7.6, - 7.5, - 7.3 and - 7.2 respectively. Among all the selected ligands, norartocarpetin had the lowest binding affinity, i.e., - 7.6 kcal/mol, which showed that norartocarpetin could be used as a potent tyrosinase inhibitor. This bioactive compound is widely distributed in Moraceae plants and therefore, poses as a natural solution to various melanin-based dermatological issues and it can have a potential application in pharmaceuticals and cosmetic industries for the treatment of pigmentary disorders.