Integrative Analysis Using LC-MS, Network Pharmacology, and Molecular Docking Elucidates the Mechanism of Yurong Fang in Melasma Treatment.

INTRODUCTION: Melasma is a facial disease that plagues women around the world, causing great distress to the patient's psychology and appearance. It is characterized by frequent recurrences, long treatment cycles, and high costs. At present, lasers and oral drugs are primarily used as primary treatments in clinics. Previous studies have shown that Yurong Fang powder film applied to the face can improve the formation of melasma and reduce red blood vessels, which has the effect of skin whitening. Therefore, the purpose of this study was to explore the effective components and potential mechanisms of the Yurong Fang in anti-chloasma formation.

METHODS: Based on Liquid Chromatography-Mass Spectrometry (LC-MS), this paper identified the active ingredients contained in Yurong Fang and combined them with network pharmacology and molecular docking technology to predict the main active ingredients and mechanism of Yurong Fang in the treatment of chloasma.

RESULTS: LC-MS detection confirmed that there were 167 active components in Yurong Fang, and 42 important targets for anti-melasma were predicted by network pharmacology. Ligustilide, hydroxysafflor yellow A, calycosin, paeoniflorin, and isorhamnetin were important active components. Through network pharmacology screening, ten targets-including AKT1, EGFR, HRAS, and PIK3R1-were identified as the potential core targets for Yurong Fang in treating chloasma. These targets occupy a central position in the Protein-Protein Interaction (PPI) network, suggesting they play a hub role in mediating the formula's therapeutic effects.The results of enrichment analysis showed that these components may antagonize chloasma through the oxytocin signaling pathway, the AMPK signaling pathway, progesterone-mediated oocyte maturation, and the Toll-Like Receptor (TLR) signaling pathway. These five components were selected for molecular docking with 10 core targets that have binding energies less than -7 kcal·mol-1. The results of molecular docking showed that hydroxysafflor yellow A had the best docking stability with paeoniflorin.

DISCUSSION: In this study, the network pharmacology method combined with molecular docking verification was used to systematically explore the potential mechanism of Yurong Fang in the treatment of chloasma. It not only provides a more comprehensive treatment approach for chloasma but also clarifies the core molecular mechanism of chloasma formation by constructing a multi-target-pathway regulatory network. Finally, it provides a reliable theoretical foundation and experimental basis for Yurong Fang's follow-up study on the treatment of chloasma.

CONCLUSION: This study found that Yurong Fang may resist the formation of chloasma through the oxytocin signaling pathway, the AMPK signaling pathway, progesterone-mediated oocyte maturation, and the TLR signaling pathway. Hydroxysafflor yellow A and paeoniflorin are the main active ingredients, and EGFR, AKT1, TP53, HRAS, PIK3CA, NRAS, BRAF, PTPN11, CTNNB1, and ESR1 are key targets. It plays a significant role in its resistance to chloasma.