To analyze the blood-absorbing components of Penthorum chinense Pursh using high-resolution ultra-performance liquid chromatography-tandem mass spectrometry (UPLC-MS/MS), and to systematically investigate the material basis and mechanism of its therapeutic effect on primary sclerosing cholangitis (PSC) by integrating network pharmacology and molecular docking.

High-resolution UPLC-MS/MS was employed to identify the blood-absorbing components of Penthorum chinense Pursh. Potential target proteins of these components were predicted using the Swiss Target Prediction database. Disease-related targets of PSC were retrieved from the Gene Expression Omnibus (GEO) database using the keyword "Primary sclerosing cholangitis." The intersection of component targets and disease targets was identified to obtain common targets. A protein-protein interaction (PPI) network was constructed using the Search Tool for the Retrieval of Interacting Genes/Proteins (STRING) database to screen for core targets. Gene Ontology (GO) functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis were performed using the Metascape platform. Finally, molecular docking validation of key components with core targets was conducted using AutoDock Vina software.

A total of 174 blood-absorbing components were identified from Penthorum chinense Pursh, corresponding to 661 predicted component targets. 2 878 PSC-related disease targets were obtained, and 105 intersection targets were screened. PPI network analysis revealed core targets including RAC-alpha serine/threonine-protein kinase (AKT1), heat shock protein HSP 90-alpha (HSP90AA1), C-X-C chemokine receptor type 4 (CXCR4), tyrosine-protein kinase Lyn (LYN), and androgen receptor (AR). GO analysis indicated that Penthorum chinense Pursh may participate in inflammatory response and other processes by regulating molecular functions such as phosphotransferase activity on membrane rafts. KEGG enrichment analysis demonstrated that the intersecting targets were significantly enriched in pathways associated with the pathological mechanisms of PSC, including T helper 17 (Th17) cell differentiation and bile secretion. Molecular docking results demonstrated favorable binding stability between key components and core targets.

This study identified the blood-absorbing components of Penthorum chinense Pursh and preliminarily revealed its potential mechanism in treating PSC through a "multi component, multi target, multi pathway" synergistic approach, providing a scientific basis for the clinical application of Penthorum chinense Pursh in PSC treatment.