Analysis on the Active Components and Mechanisms of Action of Ecliptae Herba Intervention on Melanin Synthesis Applying UHPLC-Q-Orbitrap HRMS and Network Pharmacology in Combination with Molecular Docking Screening

Abstract

Background: White hair, a prevalent condition associated with melanin metabolism, has become increasingly common among the modern young population. Ecliptae Herba has been used since ancient time for white hair treatment, but its active components and underlying mechanisms of action remain to be explored. Materials and Methods: The chemical compositions of Ecliptae Herb were analyzed using liquid chromatography-mass spectrometry and UHPLC-Q-Orbitrap HRMS. To evaluate its effects on melanin synthesis, a zebrafish model was employed and treated by different concentrations of Ecliptae Herba extract. The TCMSP and PharmMapper platform were utilized to identify the chemical compounds of Ecliptae Herba and its potential targets. Additionally, melanin metabolism-related targets were screened using the GeneCards and OMIM databases and integrated to construct a drug-target-disease network. Finally, the structural data of the target proteins were obtained from Uniprot and PDB databases and pre-processed by PyMOL 2.6.0 software for molecular docking using Autodock Tool. Results: UHPLC-Q-Orbitrap HRMS screened a total of 34 components of Ecliptae Herb. Network pharmacology and molecular docking analysis showed that linarin, pratensin, demethylwedelolactone, echinocystic acid, Ecliptasaponin A, and quercetin were the active compounds. These components affected the drug metabolism, cytochrome P450, EGFR tyrosine kinase inhibitor activity, PPAR signaling pathway, and other signaling pathways by regulating the targets, such as GSTP1, PPARA, IGF1, PAH, NR1I2, and MAPK1, suggesting a potential mechanism underlying the effect of Ecliptae Herba on melanin metabolism. Conclusion: This study elucidated the multi-component, multi-target, and multi-pathway mechanisms by which Ecliptae Herba regulated melanin metabolism, contributing to future research on developing novel products for growing black hair.