Analyzing the mechanism of rhubarb in the treatment of cervical cancer based on network pharmacology and molecular docking technology

To investigate the mechanism of action of rhubarb in the treatment of cervical cancer by computer simulation techniques such as network pharmacology and molecular docking technology. The active ingredients of rhubarb were identified using TCMSP and HERB databases, and active ingredient target prediction was performed using SEA and Swiss TargetPrediction; cervical cancer-related targets were collected through four databases, namely, OMIM, GeneCards, CTD, and GDA; common targets of drugs and diseases were obtained through Draw Venn diagram; STRING online platform was applied to build protein-protein interaction networks (PPI) and core targets and most important modules were screened by cytoscape 3.10.3; use DAVID and REACTOM databases to perform GO functional enrichment analysis and KEGG pathway enrichment analysis, and visualize the results; Finally, molecular docking of key active ingredients and targets was performed by PubChem database and Auto Dock software, and the results were visualized by PyMOL. 23 active ingredients and 106 common targets were obtained after screening. The results of GO and KEGG enrichment analysis indicated that rhubarb is involved in phosphorylation, ATP binding, EGFR, HIF-1, PI3K-AKT, ESR-mediated signaling, IL-4 and IL-13 signaling pathways in cervical cancer treatment. The molecular docking results showed that rhubarb key active ingredients 3,5,3'-trihydroxy-6,7,4'-trimethoxyflavone, eupatin,5-carboxy-7-hydroxy-2-methyl-benzopyran-γ-one, rhapontigenin, chrysophanol had good docking activities with the core targets EGFR, IGF1R, AKT1, MMP9, MET, and SRC, among which AKT1 had the lowest binding energy to chrysophanol, indicating the strongest affinity between them. A variety of active ingredients in rhubarb play a therapeutic role in cervical cancer by regulating multi-targets and multiple pathways, among which, AKT1 showed higher correlation with ESR-mediated signaling, but the relevant results have to be verified by further in vitro and in vivo experiments.