摘要
目的运用网络药理学及分子对接探究二陈汤抗癫痫的作用机制。方法采用中药系统药理学数据库(TCMSP)获取二陈汤的有效成分和作用靶点,应用GeneCards、OMIM、TTD及DrugBank数据库检索癫痫相关靶点,使用韦恩图获得二陈汤-癫痫共有靶点。借助Cytoscape 3.8.0及STRING数据库对共有靶点构建二陈汤抗癫痫成分-靶点网络图,进行蛋白质互作网络(PPI)分析及拓扑分析,并筛选核心靶基因。通过R语言软件对共有靶点进行基因本体论(GO)功能与京都基因与基因组百科全书(KEGG)富集分析以获取相关生物过程及通路等。最后使用Amtodock将前5的核心靶点与核心成分进行分子对接。结果最终获得肿瘤抑制蛋白P53(TP53)、信号传导和转录激活因子3(STAT3)、B淋巴细胞瘤-2基因(BCL2)、丝氨酸/苏氨酸蛋白激酶1(AKT1)等8个核心靶点以及相对应的槲皮素、山奈酚、柚皮素等7个核心成分。GO富集分析主要涉及对异生素刺激的反应、金属离子响应、氧化应激反应等生物学过程,膜筏、含胶原蛋白的细胞外基质等细胞组成。KEGG富集通路主要有MAPK、IL-17、TNF等信号通路。分子对接结果显示排名前5靶点与核心成分稳定结合。结论二陈汤可能通过槲皮素、山奈酚、柚皮素等多种主要活性成分作用于TP53、STAT3、BCL2等核心靶点,调控MAPK、IL-17、TNF等信号通路发挥抗癫痫作用。
Objective To perform network pharmacology and molecular docking analysis of Erchen Tang’s antiepileptic pharmacological mechanism agents,targets and pathways.Methods The TCMSP database as used to identify Erchen Tang’s compounds and targets.The OMIM,Drugbank,Genecards and TTD databases were consulted for epilepsy-related targets,and the Erchen Tang common epilepsy targets were obtained by means of a Wayne diagram.Component-target networks were constructed for the common targets.Cytoscape 3.8.0 and STRING database were co-used to construct an antiepileptic component-target network map of Erchen Tang on the common targets,perform PPI regulatory network and topological analysis,and conduct key target gene screening.KEGGs and GOs were enriched the common targets with R language software to identify the corresponding biological processes and pathways.Subsequently,the top five core targets were molecularly docked to the core components using Amtodock.Results 8 core targets such as TP53,STAT3,BCL2,AKT1 and the corresponding 7 core components such as quercetin,kaempferol and naringenin were finally obtained.GO enrichment analysis mainly involves biological processes such as response to xenobiotics stimulation,metal ion response,oxidative stress response,cellular components such as membrane rafts,collagen-containing extracellular matrix,etc.KEGG-enriched pathways mainly include signal pathways such as MAPK,IL-17 and TNF.Molecular docking results:the top five ranked targets are stably bound to the core components.Conclusion Through a variety of key ingredients such as quercetin,kaempferol and naringenin,Erchen Tang may exert its anti-epileptic effects by acting on key targets such as TP53,STAT3,BCL2,and regulating signal pathways such as MAPK,IL-17,TNF and others.
作者
张莞芬
蒋媛静
张永全
羊郑薇
ZHANG Guanfen;JIANG Yuanjing;ZHANG Yongquan;YANG Zhengwei(Postgraduate School of Guangxi University of TCM,Nanning 530000,China;Ruikang Hospital,Guangxi TCM University,Nanning 530000,China)
出处
《湖北民族大学学报（医学版）》
2024年第3期12-19,共8页
Journal of Hubei Minzu University(Medical Edition)
基金
广西中医药适宜技术开发与推广项目(GZSY21-39)。
关键词
二陈汤
癫痫
作用机制
网络药理学
分子对接
Erchen Tang
epilepsy
mechanism of action
cyberpharmacology
molecular docking
