Virtual Screening of Selected Natural Products as Human Tyrosinase-Related Protein 1 Blockers

Chidi Duru,Ijeoma Duru,Chiagoziem Chidiebere

doi:10.46481/jnsps.2021.253

Abstract

Many researchers have widely explored the need to replace the harmful compound hydroquinone in skin-lightening creams with more skin-friendly compounds that can give similar results. Some compounds from the plant kingdom have been shown to possess human tyrosinase inhibitory action with no adverse effect on the skin. In this study, the virtual screen of glabridin, kojic acid, arbutin, niacinamide, ascorbic acid, salicin, lactic acid, glutathione, azelaic acid, linoleic acid, glycolic acid, acclaimed to possess this activity as well as the synthetic compound hydroquinone, as human tyrosinase-related protein 1 inhibitor was investigated using computational methods. Site-directed docking was performed at the binding pocket on the enzyme carrying the cocrystallized ligand tropolone. The binding affinity of salicin (-6.7 kcal/mol), a-arbutin (-6.3 kcal/mol), glutathione (-6.2 kcal/mol), ascorbic acid (-5.7 kcal/mol), and niacinamide (-5.7 kcal/mol) were higher than that of the cocrystallized ligand tropolone (-5.5 kcal/mol) and the synthetic skin lightening compound hydroquinone (-4.8 kcal/mol). a-arbutin and glutathione also interacted with similar amino acids units as hydroquinone, suggesting that they followed the exact mechanism of action. These findings strongly corroborate the claim that these natural products could inhibit melanin production and may serve to replace hydroquinone in skin lightening creams.

Highlights

Introduction of Asians andAfricans use skin-lightening products to changeThe pigment melanin majorly impacts the colour of the human skin, hair, and eye
The docked complex reproduced the original pose of the native ligand with an root mean square deviation (RMSD) value of 1.105 Å
Studies show that α-arbutin is safer to apply on the skin than hydroquinone [21]

Summary

Introduction

Introduction of Asians andAfricans use skin-lightening products to changeThe pigment melanin majorly impacts the colour of the human skin, hair, and eye. Skin bleaching known as skin whitening, is applying chemical substances to the skin to make the skin lighter by altering the nature of melanin concentration in the skin [1]. It can be regarded as the gradual change of the human skin from dark to fair by applying soaps, herbs, chemicals, fade creams, etc., which are strong enough to slow down the function of melanin [2].

Methods

Results

Conclusion