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Banxia Xiexin Decoction (BXD), traditionally used for gastrointestinal disorders like Chronic Colitis (CC), exerts anti-inflammatory, antibacterial, and intestinal flora-regulating effects. However, CC’s pathogenesis remains unclear, necessitating further research into BXD’s machanism.
Active BXD components were identified via UPLC-Q-TOF-MS/MS. Databases (TCMSP, HERB, GeneCards,DisGeNET,STRING) were used to identify compound/disease targets. Cytoscape 3.9.1 constructed protein-protein interaction networks, and DAVID database was used for GO and KEGG enrichment analysis of core genes. Finally, PyRx, AutoDockTools and PyMol were used for molecular docking, virtual computation, and visualization analyses of core components and key targets.
UPLC-Q-TOF-MS/MS detected 482 BXD components, with 165 active ingredients, including quercetin, kaempferol, baicalein, etc. There were 283 targets related to BXD's treatment of CC, of which the core targets included AKT1, IL-6, TP53, ALB, etc. GO enrichment analysis yielded relevant entries including molecular function 60 entries, 257 entries of biological processes, and 31 entries of cellular composition, and KEGG enrichment analysis identified 150 entries involving IL-17, TNF, PI3K-Akt, and other pathways. The molecular docking results demonstrated that the core components exhibited better binding activities with the key targets.
Quercetin, kaempferol, baicalein, and naringenin, the main active ingredients in BXD, may play roles in anti-inflammatory, antimicrobial, and regulating intestinal microbiota to achieve the therapeutic purpose of CC treatment by mediating the targets of AKTl, IL-6, TP53, and ALB, and regulating the signaling pathways of IL-17, TNF, and PI3K-Akt.
BXD’s active components alleviate CC through multi-target and multi-pathway regulation, providing a mechanistic foundation for clinical application.
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