ObjectiveTo analyze the mechanism of action and compatibility of the active compounds of the traditional herb pair Bupleuri Radix (Chai Hu, CH, 柴胡) - Paeoniae Radix Alba (Bai Shao, BS, 白芍).

MethodsAll chemical compounds related to CH and BS were retrieved from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP), Traditional Chinese Medicine Integrated Database (TCMID), Bioinformatics Analysis Tool for Molecular mechANism of Traditional Chinese Medicine (Batman-TCM), Traditional Chinese Medicine Database@Taiwan (TCM Database@Taiwan), and the literature. Relevant compounds were screened for oral bioavailability (OB), drug-likeness (DL), and the Caco-2 cell model. The Uniprot, Genecard, and CTD databases were used to obtain information on potential targets and diseases of associated compounds. Based on this, Cytoscape 3.2.1 software, GO enrichment analysis, and KEGG pathway enrichment were used to analyze the potential mechanism of action and pathways of the CH - BS drug combination.

ResultsA total of 23 active compounds of CH and BS were indentified after meeting specific criteria by network pharmacology, showing 79 predicted targets of active compounds. Among them, all targets were associated with 344 diseases, and the compounds in CH and BS were connected to 94 pathways and biological, such as calcium signaling pathway, neuroactive ligand-receptor interaction and TNF signaling pathway.

ConclusionsOur results preliminarily validated the main compounds in CH - BS herb pair interacted with multiple targets in different diseases, and the molecular mechanism of these compounds involves multiple pathways, thereby establishing a good foundation for further studies.