Exploring the pharmacological mechanism of Xianlian Jiedu decoction in the treatment of colorectal Cancer based on network pharmacology, molecular docking and experimental validation

• DOI: 10.1016/j.prmcm.2023.100324
• Publication Date: 2023-11-11T12:07:02Z
• Authors: Ke Cai; Xin-Yue Cao; Fan Chen; Yue Zhu; Dong-Dong Sun; Hai-Bo Cheng; Jin-Ao Duan; Shu-Lan Su
• Keywords: DrugBank; Systems pharmacology; Docking (animal); Interaction network; KEGG

Xianlian Jiedu Decoction (XLJDD) is a clinical effective prescription for the treatment of colorectal cancer (CRC) several decades. However, mechanism and targets action XLJDD are still unclear. This study aims to discover pharmacological by employing combination network pharmacology, molecular docking in vitro vivo experimental validation. Multiple databases, including TCMSP, Swiss Target Prediction, Drugbank, Geencards, Malacards, Therapeutic Database (TTD) Disgenet, were searched identified ingredients from associated with CRC. The common disease analyzed, visualization protein-protein interaction (PPI) constructed using STRING database core based on Cytoscape software. Metascape was employed GO KEGG enrichment analysis targets. active verified through test. Subsequently, experiments performed validate results CT-26 HCT116 cell lines AOM/DSS mice model. A total 36 components 122 XLJDD, while 1728 CRC obtained. Among them, there 71 between disease. And 19 (AKT1, TNF, PTGS2, CASP3, EGFR, ESR1, MMP9, IL1B, CCND1, PPARG, ERBB2, SIRT1, MMP2, BCL2L1, MAPK1, PPARA, PGR, AR SERPINE1.) finally screened PPI network. enriched 99 entries, 74 related biological processes, 20 functions, 5 cellular components. pathway demonstrated that discrepancy mainly focused tumorigenesis-, inflammation-, mechanism-related pathways. Molecular presented great bonding ability key 17 constituents. Experiments cells could inhibit proliferation cells. In addition, inhibited tumor progression mice. Finally, biology showed activate cancer-related PTEN/AKT/FoXO1 pathway, up-regulate expression levels genes such as AKT1, PTGS2 down-regulate CASP3. revealed comprehensively efficacy Furthermore, achieved experiment lines,