title: Investigation of the novel lead of melanocortin 1 receptor for pigmentary disorders.
abstract: Knowing the role of MC1R in skin tanning can provide a brand new idea to resolve pigmentary disorders. α MSH has 13 amino acids and is the most essential pigmentary melanocortin responsible for melanin synthesis. One could utilize the compound library to find lead compounds by virtual screening from peptide database and traditional Chinese medicine (TCM) database@Taiwan. Computational simulation provided a convenient technology to survey potential lead. Ligand-based validation set up the reliable model for molecular dynamics simulation. Molecular dynamics simulation approved the binding affinity and stability of the peptides selected by virtual screening. Thus, we concluded that Glu-Glu-Lys-Glu (EEKE), Glu-Gly-Gly-Ser-Val-Glu-Ser (EGGSVES), and Glu-Glu-Asp-Cys-Lys (EEDCK) were potent lead peptides for MC1R to resolve pigmentary disorders.
authors.affiliation: Department of Biomedical Informatics, Asia University, Taichung 41354, Taiwan.
authors.forename: Hsin-Chieh
authors.initials: HC
authors.lastname: Tang
authors.affiliation: Department of Medicine, China Medical University, Taichung 40402, Taiwan ; Department of Biotechnology, Asia University, Taichung 41354, Taiwan ; China Medical University Beigang Hospital, Yunlin 65152, Taiwan ; Computational and Systems Biology, Massachusetts Institute of Technology, Cambridge, MA 02139, USA.
authors.forename: Calvin Yu-Chian
authors.identifier: 0000-0003-3306-250X
authors.initials: CY
authors.lastname: Chen