| 摘要: |
| 目的：利用网络药理学-分子对接技术探索经方大黄牡丹汤治疗大肠癌的作用机制。方法：通过TCMSP、TCMID数据库获得大黄牡丹汤药物成分,通过PubChem、Swisstarget prediction数据库获得药物成分对应靶点,分析GSE113513芯片获得差异基因,随即获取大黄牡丹汤与大肠癌的共同靶点。利用R、Cytoscape、Autodock软件进行PPI、GO、KEGG、分子对接等分析。结果：获得大黄牡丹汤靶点561个,大肠癌差异基因1227个,共同靶点71个。共同靶点的通路富集分析显示主要与PPAR、p53等信号通路相关,Reactome机制分析显示大黄牡丹汤治疗大肠癌主要通过影响信号转导、免疫系统、疾病等产生作用,分子对接结果显示大肠癌核心靶点与大黄牡丹汤主要成分亲和力较好,能够有效自由结合。结论：经方大黄牡丹汤可通过多层次、多途径、多靶点发挥对大肠癌的治疗作用。 |
| 关键词: 大肠癌 大黄牡丹汤 网络药理学 分子对接 作用机制 |
| DOI： |
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| Mechanism of action of Dahuang Mudan decoction in treatment of colorectal cancer based on network pharmacology-molecular docking |
| LIANG Zicheng,WEN Lu,CHEN Hongxiu |
| (Hunan University of Chinese Medicine,Changsha 410208,Hunan,China) |
| Abstract: |
| Objective：To investigate the mechanism of action of Dahuang Mudan decoction in the treatment of colorectal cancer based on network pharmacology-molecular docking.Methods：TCMSP and TCMID databases were used to obtain the components of Dahuang Mudan decoction,and PubChem and Swisstarget prediction databases were used to obtain the corresponding targets of these components.GSE113513 microarray was analyzed to obtain differentially expressed genes,and then the common targets of Dahuang Mudan decoction and colorectal cancer were obtained.R,Cytoscape,and Autodock were used to perform protein-protein interaction (PPI),gene ontology,Kyoto Encyclopedia of Genes and Genomes,and molecular docking analyses.Results：A total of 561 targets were obtained for Dahuang Mudan decoction,and 1227 differentially expressed genes were obtained for colorectal cancer,with 71 common targets.The pathway enrichment analysis of the common targets showed that they were mainly associated with the PPAR and p53 signaling pathways,and the Reactome mechanism analysis showed that Dahuang Mudan decoction exerted a therapeutic effect on colorectal cancer mainly by affecting signal transduction,immune system,and diseases.The molecular docking analysis showed that the core targets of colorectal cancer had good affinity to the main components of Dahuang Mudan decoction and could bind to them freely and effectively.Conclusion：Dahuang Mudan decoction exerts a therapeutic effect on colorectal cancer at multiple levels and through various pathways and targets. |
| Key words: colorectal cancer Dahuang Mudan decoction network pharmacology molecular docking mechanism of action |
