Molecular docking analysis of tyrosinase with compounds from poly-herbal formulation for vitiligo treatment

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Vitiligo is an acquired depigmentary disorder caused by the absence of melanocytes, affecting 0.1% to 2% of the global population, including both adults and children. Therefore, it is of interest to report the molecular docking analysis of tyrosinase (PDB: 1WX3) with compounds from poly-herbal formulation for vitiligo treatment. Analysis shows that the lead bioactive compounds exhibit binding energies ranging from -3.10 Kcal/mol to -7.36 Kcal/mol having 2-6 hydrogen bond interactions with key amino acid residues in the target protein. Beta-sitosterol showed the highest binding affinity (-7.36 Kcal/mol), followed by Orientin (-7.06 Kcal/mol), and other compounds such as masilinic acid, luteolin, glycyrrhizin, corilagin, gallic acid, boeravinone B, and trigonelline. Thus, the phytochemicals in the poly-herbal formulation enhance the activity of the tyrosinase enzyme, supporting melanogenesis, making it a potential treatment for vitiligo.