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In Silico and In Vitro Studies of Naturally Occurring Tyrosinase Inhibitors: Structure–Activity Relationship

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Abstract

Besides being used in the treatment of melanin hyperpigmentation, inhibition of tyrosinase (TYR) is a promising approach to prevent economic losses. This study focuses on several natural tyrosinase inhibitors based on the literature published, and subsequently molecular docking studies have brought further perspective to predict binding affinities of these compounds for supply useful and potential tyrosinase inhibitors. In this work, a series of natural origin tyrosinase inhibitors were selected and according to values of their KI and IC50, the potential tyrosinase inhibitory activity was analyzed. The results revealed that natural sources such as flavonoids and aromatic carboxylic acids and their aldehydes analogues serve as updated database tyrosinase inhibitors, and their IC50 values were comparable to that of the positive control tyrosinase inhibitor (kojic acid). It was speculated that aldehyde substituted carboxylic group of cumic and anisic acid exhibit potent tyrosinase inhibitory activity. According to this study, understanding tyrosinase inhibitors from natural compounds and their structural modification is very important to development and discovery of novel tyrosinase inhibitors that can help to health promoting. Also, theoretical techniques could be used to identify new and potent tyrosinase inhibitors based on their structural properties.

Graphical Abstract

The scheme of biosynthesis of melanins in melanocytes catalysed by tyrosinase.

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  1. Department of Chemistry, Faculty of Science, Imam Khomeini International University, Qazvin, Iran

    Morteza Vaezi

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Vaezi, M. In Silico and In Vitro Studies of Naturally Occurring Tyrosinase Inhibitors: Structure–Activity Relationship. Chemistry Africa 5, 1873–1887 (2022). https://doi.org/10.1007/s42250-022-00466-6

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