In the present study, we investigated the mechanism of Baishao Qiwu Decotion (BSQWD) in the treatment of colorectal cancer (CRC) based on network pharmacology and molecular docking technology. The active components and all targets of traditional Chinese medicine (TCM) were screened by the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP), and the compositive target network diagram was drawn by Cytoscape software. Potential CRC targets were identified by GeneCards, OMIM, PharmGKB, TTD, and DrugBank databases. Cytoscape was used to integrate chemical components, targets, and diseases in BSQWD. The STRING platform line protein-protein interaction (PPI) analysis was performed. Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway and Gene Ontology (GO) analyses were performed using R language. Finally, AutoDock and SYBYL-X 2.0 were used to perform molecular docking. The results showed that seven kinds of medicinal materials in BSQWD contained 110 chemical components. There were 9048 CRC-related genes. BSQWD was associated with 184 target genes. Hub genes were identified, which were JUN, HSP90AA1, TP53, AKT1, and TNF. Moreover, 2589 GO items were enriched, including 2324 biological processes, 67 cell components, and 198 molecular functions. KEGG analysis obtained 179 pathways. The molecular docking results showed that the potentially active ingredients, cynaropicrin and rivularin, had good binding with the hub genes HSP90AA1 and TP53. Collectively, the reaseach showed that BSQWD achieved the anti-CRC mechanism through the synergistic regulation of multiple components, multiple targets, and multiple pathways, providing a theoretical basis and scientific basis for the application of BSQWD.
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