TY - JOUR UR - https://doi.org/10.7717/peerj.4206 DO - 10.7717/peerj.4206 TI - Identification by shape-based virtual screening and evaluation of new tyrosinase inhibitors AU - Li,Qi AU - Yang,Hongyu AU - Mo,Jun AU - Chen,Yao AU - Wu,Yue AU - Kang,Chen AU - Sun,Yuan AU - Sun,Haopeng A2 - Rivara,Silvia DA - 2018/01/26 PY - 2018 KW - Tyrosinase inhibitor KW - Molecular shape KW - Hit identification AB - Targeting tyrosinase is considered to be an effective way to control the production of melanin. Tyrosinase inhibitor is anticipated to provide new therapy to prevent skin pigmentation, melanoma and neurodegenerative diseases. Herein, we report our results in identifying new tyrosinase inhibitors. The shape-based virtual screening was performed to discover new tyrosinase inhibitors. Thirteen potential hits derived from virtual screening were tested by biological determinations. Compound 5186-0429 exhibited the most potent inhibitory activity. It dose-dependently inhibited the activity of tyrosinase, with the IC50 values 6.2 ± 2.0 µM and 10.3 ± 5.4 µM on tyrosine and L-Dopa formation, respectively. The kinetic study of 5186-0429 demonstrated that this compound acted as a competitive inhibitor. We believe the discoveries here could serve as a good starting point for further design of potent tyrosinase inhibitor. VL - 6 SP - e4206 T2 - PeerJ JO - PeerJ J2 - PeerJ SN - 2167-8359 ER -