| Summary: | <i>Prinsepia utilis</i> Royle (<i>P. utilis</i>) is commonly used as a food ingredient and herbal medicine according to folk records, yet little research has been done on the seed shell, a processing waste. The aim of this study was to investigate the distribution of polyphenolic components and the tyrosinase activation activity of different extracts from the seed shell by UHPLC-ESI-HRMS/MS, in vitro tyrosinase activity assay, molecular docking and molecular dynamics. A total of 16 phytochemicals were identified, of which (+)-catechin and (−)-epicatechin were the major polyphenolic compounds. Both the esterified and insoluble bound polyphenols exhibited tyrosinase activation activity, and the esterified polyphenols showed better tyrosinase activation activity. (+)-Catechin and (−)-epicatechin might be the main activators of tyrosinase, both of which may act as substrate to affect tyrosinase activity. By molecular docking and molecular dynamics simulation studies, (+)-catechin and (−)-epicatechin can be efficiently and stably bound to the tyrosinase active site through hydrogen bonds, van der Waals forces and π-bonds. The results of this study may not only provide a scientific basis for exploring <i>P. utilis</i> seed shell as a potential activator of tyrosinase, but also contribute to the high value utilization of <i>P. utilis</i> processing by-products.
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