Springerplus. 2015 Apr 17;4:184. doi: 10.1186/s40064-015-0956-0. eCollection 2015.
SpringerPlus
Hsin-Chieh Tang, Yu-Chian Chen
PMID: 25932370 PMCID: PMC4411401 DOI: 10.1186/s40064-015-0956-0
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.
Keywords: Ligand-based; Molecular dynamics (MD) simulation; Quantitative structure-activity relationship (QSAR); Structure-based; Traditional Chinese medicine (TCM); Tyrosinase inhibitor