Lukman, Lukman and Rosita, Noorma and Widyowati, Retno (2026) UHPLC-Q-Orbitrap HRMS-based Metabolomics and In Silico Studies on 5-α-Reductase, JAK1, JAK2, and JAK3 of Albizia saponaria L.: Application to Alopecia. Tropical Journal of Natural Product Research, 10 (2). 7450 - 7460.

Text UHPLC-Q-Orbitrap HRMS-based Metabolomics.pdf Restricted to Registered users only Download (624kB) | Request a copy

Abstract

Alopecia is when the immune system attacks hair follicles, leading to hair loss. Traditionally, people in urban areas, particularly in Southeast Asia, have utilized the bark of Albizia saponaria to treat hair loss. This study aims to identify the metabolite profiles of the ethanol extract of A. saponaria bark and to predict the affinity to specific protein targets related to alopecia. The bark was macerated using 96 ethanol, and metabolite profiling was conducted using UHPLC QOrbitrap HRMS. The chromatogram was analyzed using Compound Discoverer version 2.2 to identify the metabolites. Molecular docking was performed using AutoDockTools v1.5.7, docking each ligand onto 5-α-reductase, JAK1, JAK2, and JAK3. The chromatogram revealed approximately 101 peaks, of which only 21 were identified. The putative identifications included carboxylic acids, flavonoids, phenolics, carbohydrates, glycosides, and organonitrogen metabolites. The molecular docking method was validated against native ligands, yielding an RMSD value below 2 à . The compounds with the spike on 5-α-reductase were 2,2'methylenebis(4-methyl-6-tert-butylphenol) and 3-(hydroxymethyl)-3-methyl-2oxobicyclo2.2.1]hept-1-yl]methyl hexopyranoside; for JAK1, they were 3,5-dihydroxy-2-3-(4methoxyphenyl)propanoylphenyl β-D-glucopyranoside and luteolin; and for JAK2 and JAK3, ostruthin (6-geranyl-7-hydroxycoumarin) exhibited the lowest binding affinities. In conclusion, the bark extract of A. saponaria contains metabolites that contribute to its anti-alopecia activity. Further isolation of the active compounds and their molecular structures is warranted. © 2026 Lukman et al.

Actions (login required)

View Item