基于网络药理学和分子对接探讨黄芪苦参配伍治疗结肠癌的作用机制

The Mechanism of the Compatibility of Radix Astragaliand Sophora Flavescens Ait for Treating Colon Cancer

目的基于网络药理学及分子对接技术探讨黄芪苦参药对配伍治疗结肠癌的作用机制。方法根据中药系统药理学据库分析平台(TCMSP)筛选黄芪、苦参的所有活性成分;通过TCGA、GeneCards、OMIM得到结肠癌靶点基因;然后利用Cytoscape3.8.2等软件,建立“药-效物质-靶标”模型。利用PPI进行蛋白质交互作用的网络图谱;使用ClusterProfiler对靶点基因进行进一步GO、KEGG分析。对筛选出的黄芪和苦参的关键活性成分和主要靶点利用AutoDock Vina(1.1.2)进行分子对接验证。结果通过网络药理学、分子对接和生信分析,共筛选获得37个活性成分,167个药物治疗结肠癌的交互靶点基因,2616条GO条目;将涉及的排位前20的主要信号通路作图。分子对接结果显示核心成分与IL6、TNF、TP53、AKT1、IL1B靶点之间有较好的结合力。结论初步揭示了黄芪、苦参药对的物质基础及作用机制,为其治疗结肠癌的临床应用提供了理论基础。

Objective To study the mechanism of the compatibility of Radix Astragali and Sophora flavescens Ait for treating colon cancer by Network Pharmacology and Molecular Docking.Methods Applied network pharmacology methods,retrieved and collected all the active compounds and targets of through the TCMSP;Obtain disease target gene information through TCGA,GeneCards,and OMIM;Map the obtained drug component targets and disease targets onto a Venn diagram to obtain the intersection genes;Constructing a"Drug-Active compounds-Target"Network Using Cytoscape 3.8.2 Software,diagram and a protein interaction network(PPI)was constructed;Further use the clusterProfiler package to perform GO and KEGG analysis on target genes.Binding ability of active components to targetprotein was predicted by molecular docking,for verifying its interaction activity.Results Through Network Pharmacology,Molecular Docking and bioinformatics analysis,a total of 37 active ingredients were obtained through screening,167 interacting target genes for drug therapy of colon cancer.Plot the top 20 main signaling pathways involved.The molecular docking results show that the corecomponents have good binding affinity with IL6,TNF,TP53,AKT1,and IL1B targets.Conclusion Preliminarily reveals the material basis and mechanism of action of Radix Astragali and Sophora flavescens Ait,providing a theoretical basis for its clinical application in the treatment of colon cancer.