UPLC-Q-Exactive-Orbitrap-MS Identification and Network Pharmacology of Jianpixiaocuo Capsule for Acne

This study aims to elucidate the chemical composition of Jianpixiaocuo Capsule using UPLC-Q-Exactive-Orbitrap-MS and to explore its active ingredients, targets, and mechanisms in the treatment of acne vulgaris associated with spleen-stomach damp-heat syndrome through network pharmacology, molecular docking, and animal model validation.

The study identified chemical constituents with UPLC-Q-Exactive-Orbitrap-MS and predicted active ingredients and targets using databases like Traditional Chinese Medicine Systems Pharmacology (TCMSP), HERB, SwissADME, and SwissTargetPrediction. Acne-related targets were gathered from GeneCards, OMIM, and DisGeNET. Intersecting targets were used to build a protein-protein interaction (PPI) network via STRING to find core targets, which underwent GO/KEGG enrichment analysis and molecular docking with AutoDock Vina. An in vivo rat model of acne with spleen-stomach damp-heat syndrome was created for validation using histological analysis, serum cytokine measurement, and skin lesion scoring.

Mass spectrometry identified 648 components in 18 categories, mainly terpenoids, flavonoids, and phenolic acids. Analysis found 705 capsule targets and 2014 disease-related targets, with 217 overlaps. Core targets TNF, IL6, MAPK1, AKT1, and CXCL8 are linked to inflammation, sebum metabolism, and keratinization, enriched in NF-κB, IL-17, PI3K-Akt, and MAPK pathways. Quercetin and baicalin showed strong binding to these targets. In vivo tests confirmed the capsule's effectiveness, reducing skin inflammation and TNF-α, IL-6, IL-1β levels, and altering MAPK/NF-κB protein expression.

The Jianpixiaocuo Capsule, rich in terpenoids and flavonoids, effectively treats acne vulgaris linked to spleen-stomach damp-heat syndrome by modulating inflammation and sebum metabolism through a multicomponent, multitarget approach.