Objective:To apply molecular docking and network pharmacology methods to predict the potential targets and signaling pathways of Gynostemma pentaphyllum-Scutellaria barbata drugs against colorectal cancer.Methods:The main active compounds of Gynostemma pentaphyllum-Scutellaria barbata were searched through the TCMSP database,and the targets of the active ingredients of the two flavors of traditional Chinese medicine were screened;the relevant targets of colorectal cancer were obtained with the help of GeneCards,TTD,and CTD databases.The STRING database and Cytoscape 3.6.1 software were used to construct the drug-compound-target network and target protein interaction PPI network.The DAVID database was used to perform GO enrichment and KEGG pathway annotation analysis on core targets.Use AutoDock for molecular docking.Results:According to the screening conditions,15 active compounds and 116 drug targets of Gynostemma pentaphyllum and Scutellaria barbata were obtained,and 49 targets related to colorectal cancer.36 biological processes(BP)and 11 biologic processes were obtained by GO analysis.Cellular components(CC,cellular component),16 molecular functions(MF,molecular function),67 signal pathways were obtained through enrichment analysis of KEGG pathway.Conclusion:This study initially revealed that the active compounds of Gynostemma pentaphyllum-Scutellaria barbata pair through multiple components,multiple targets,and multiple pathways in preventing and treating colorectal cancer through molecular docking and network pharmacology.The molecular mechanisms and possible TP53,JUN,MAPK1,HSP90AA1,EGF,IL6,EGFR,PTGS2 and other signals are related to cancer signaling pathway,HIF-1 signaling pathway,pancreatic cancer,PI3K-Akt signaling pathway,inflammatory bowel disease,colorectal cancer,MicroRNA in cancer,p53 signaling pathway,etc.It will lay a theoretical foundation for the follow-up multi-target drug development,molecular biology experiments and related clinical research.
Dong-Ping LaiTao ZhangMei-Hua LiaoMing-Jian DingWu Yang
