UHPLC-Q-Orbitrap HRMS-Based Metabolomics and In Silico Studies on 5-Alpha-Reductase, JAK1, JAK2, and JAK3 of Albizia Saponaria L.: Application to Alopecia

The study investigates the potential of Albizia saponaria bark extract in treating alopecia by identifying its metabolite profiles and predicting their affinity to protein targets related to hair loss. Using UHPLC Q-Orbitrap HRMS, 101 peaks were observed, with 21 metabolites identified, including carboxylic acids, flavonoids, and phenolics. Molecular docking showed that specific compounds, such as 2,2'-methylenebis(4-methyl-6-tert-butylphenol) and luteolin, have significant binding affinities to 5-α-reductase and JAK proteins, which are associated with alopecia. The findings suggest that A. saponaria bark extract contains active metabolites that may contribute to its anti-alopecia effects, warranting further isolation and structural analysis of these compounds.