Identification of tyrosinase inhibitors from traditional Chinese medicines for the management of hyperpigmentation.
The inhibition of tyrosinase is the most effective method to decrease melanin synthesis during the process of pigmentation. We aimed to find compounds from traditional Chinese medicines (TCM) that are more effective than the most commonly used tyrosinase inhibitor, arbutin. First, we employed homology modeling to construct a tyrosinase-modeled structure, and structure-based virtual screening to screen from 61,000 TCM compounds. We also adopted the following quantitative structure-activity relationship (QSAR) models for ligand-based validation: support vector machine, multiple linear regression, and Bayesian network. Molecular dynamics (MD) simulation was used to confirm the stability of ligand binding. We found that merresectine C might more effectively bind and inhibit the activity of tyrosinase than arbutin. This study provides useful evidence for the potential development of a novel non-toxic bleaching or whitening ingredient.
Department of Biomedical Informatics, Asia University, Taichung, 41354 Taiwan.
Hsin-Chieh
HC
Tang
Department of Biomedical Informatics, Asia University, Taichung, 41354 Taiwan ; Human Genetic Center, Department of Medical Research, China Medical University Hospital, Taichung, 40402 Taiwan ; Research Center for Chinese Medicine &Acupuncture, China Medical University, Taichung, 40402 Taiwan.
Yu-Chian
YC
Chen
Ligand-based; Molecular dynamics (MD) simulation; Quantitative structure-activity relationship (QSAR); Structure-based; Traditional Chinese medicine (TCM); Tyrosinase inhibitor