In silico analysis of dual tyrosinase and elastase inhibition by bioactive ingredients from Gardenia jasminoides seeds

Recent research highlights the bioactive potential of Gardenia jasminoides seed (GJS) extract, which is rich in flavonoids and carotenoids, for promoting skin health. This study investigates GJS’s dual inhibitory effects on tyrosinase and elastase, suggesting its potential as a functional ingredient in cosmetics, food, and pharmaceuticals. Using LC-MS/MS and in silico screening (AutoDock Vina and Molegro Virtual Docker), key compounds were identified based on their binding affinity, enabling rapid and cost-effective bioactivity screening. Tyrosinase inhibitors with the highest binding affinities included rutin (RUT), coumaroylgenipin gentiobioside (CGG), and dicaffeoylquinic acid (DQA), while crocin A (CRA) and RUT were identified as elastase inhibitors. Notably, RUT, CRA, CGG, and feruloylgenipin gentiobioside (FGS) exhibited high affinities for both enzymes. Swiss ADME analysis revealed some limitations for oral use, although RUT showed low toxicity in Protox2 assessments. Additionally, the study explored GJS’s role in modulating the Keap1-Nrf2 antioxidant pathway, with promising findings for industrial applications and encouraging further research on its bioactive compounds.