Combining bioinformatics prediction with experimental validation to explore the ameliorative effect of Psoralea...

The aim of the present study was to thoroughly examine the mechanism of action underlying the therapeutic efficacy of Psoralea corylifolia in the management of vitiligo, using a comprehensive approach integrating bioinformatics prediction with empirical validation. Network pharmacology and the GEO database were employed to construct a P. corylifolia‑vitiligo‑target network, screen the active ingredients of P. corylifolia and its core targets for vitiligo therapy, analyze target enrichment pathways, verify component‑key target binding using molecular docking and validate using ultra‑high‑performance liquid chromatography‑triple/time‑of‑flight mass spectrometry (UPLC‑Q‑TOF/MS), zebrafish and cellular experiments. The active ingredients of P. corylifolia used to treat diseases may include isobavachin, bavachin and stigmasterol, among others and the core targets may include AKT1, TNF, ESR1 and BCL2. The outcomes of the enrichment analysis predominantly pertained to signaling pathways, including apoptosis, protein phosphorylation, enzyme binding and pathways implicated in cancer and the PI3K‑Akt signaling pathway. Molecular docking results indicated that core components exhibited low binding energies with key targets. UPLC‑Q‑TOF/MS analysis revealed that the main components of the aqueous and ethanol extracts of P. corylifolia included: Angelicin, psoralidin, stigmasterol, bavachin and bakuchiol. Experiments involving zebrafish and B16 melanocytes showed that the aqueous and ethanol extracts of P. corylifolia were able to increase melanin production. Within a certain range, greater concentrations resulted in greater melanin synthesis. The therapeutic effect of P. corylifolia in vitiligo treatment may be due to the active ingredients isobavachin, bavachin and stigmasterol, which act on Akt1, TNF and other targets and modulate apoptosis, protein phosphorylation and PI3K/Akt signaling pathways.