基于网络药理学和分子对接技术探讨五神汤治疗丹毒的作用机制  

Mechanism of Wushen Decoction in Treating Erysipelas Based on Network Pharmacology and Molecular Docking

作　　者：王彬 武亭宇 王博龙 WANG Bin;WU Ting-yu;WANG Bo-long(School of Chemical and Biological Engineering,Yichun University,Yichun 336000,China)

机构地区：[1]宜春学院化学与生物工程学院 [2]宜春学院,江西宜春336000

出　　处：《通化师范学院学报》2022年第2期12-18,共7页Journal of Tonghua Normal University

摘　　要：目的:运用网络药理学和分子对接技术探讨五神汤治疗丹毒的作用机制.方法:通过TCMSP数据库和Swiss Target Prediction平台检索五神汤的有效成分及作用靶点,通过GeneCards数据库收集疾病相关靶点,借助STRING平台构建共同靶点蛋白相互作用网络,并使用Cytoscape 3.7.2进行拓扑分析,获取核心靶点,绘制出活性成分-核心靶点网络图,通过微生信平台进行GO功能和KEGG通路富集分析,最后将关键成分与核心靶点进行分子对接验证.结果:五神汤治疗丹毒活性成分21个,靶点89个;拓扑分析得到PTGS2、ESR1、NOS3、AKT1、TNF、VEGFA等21个核心靶点.GO功能分析共涉及到生物过程389个、细胞组分16个、分子功能23个,KEGG通路富集筛选得到HIF-1信号通路、PI3K/Akt信号通路、TNF信号通路等15条主要通路.分子对接结果表明,关键成分槲皮素与核心靶点有较好的亲和力.结论:五神汤通过PTGS2、ESR1、NOS3、AKT1、TNF、VEGFA等靶点从调节免疫、炎症反应、舒张内皮血管等途径治疗丹毒,具有多成分、多靶点以及多通路的作用特点.Objective:Using network pharmacology and molecular docking technology to explore the mecha⁃nism of Wushen Decoction in the treatment of erysipelas.Methods:TCMSP database and Swiss Target Pre⁃diction platform were used to retrieve the effective components and action targets of Wushen Tang,and disease-related targets were collected from GeneCards database,and a common Target protein interaction network was constructed with the help of String platform.Cytoscape 3.7.2 was used for topology analysis to obtain the core targets,and the network diagram of active ingredients-core targets was drawn.The GO function analysis and KEGG pathway enrichment analysis were performed on the WeChat platform.Final⁃ly,molecular docking verification was conducted between the key components and the core targets.Re⁃sults:There were 21 active components and 89 targets of Wushen Decoction in the treatment of erysipelas.Topological analysis revealed 21 core targets including PTGS2,ESR1,NOS3,AKT1,TNF and VEGFA.A total of 389 biological processes,16 cellular components and 23 molecular functions were involved in GO functional analysis.15 related pathways including HIF-1 signaling pathway,PI3K/Akt signaling pathway and TNF signaling pathway were obtained by enrichment and screening of KEGG pathway.The molecular docking results showed that quercetin had a good affinity with the core target.Conclusion:Wushen Decoc⁃tion treats erysisias by targeting PTGS2,ESR1,NOS3,AKT1,TNF,VEGFA and other pathways through immune regulation,inflammatory response,endothelial vasodilation,etc.It has the characteristics of multi-component,multi-target and multi-pathway.

关 键 词：丹毒 五神汤 网络药理学 分子对接 作用机制 

分 类 号：R96[医药卫生—药理学]