基于网络药理学和分子对接技术探讨葛根芩连汤改善新型冠状病毒感染的作用机制  

The action mechanism of the Gegen Qinlian decoction on COVID-19 based on network pharmacology and molecular docking technology

作　　者：唐秋梅 韩雪 杨光勇 陈瑞 王文佳 涂小华 田维毅 何光志 TANG Qiumei

机构地区：[1]贵州中医药大学基础医学院,贵州贵阳550025 [2]德江县人民医院,贵州德江565200

出　　处：《中医临床研究》2025年第1期1-7,共7页Clinical Journal Of Chinese Medicine

基　　金：国家自然科学基金项目(82060796);贵州省科技计划项目(黔科合支撑[2020]4Y187号);贵州省科技科学技术基金(黔科合基础[2020]1Y392);贵州省科技创新人才团队(黔科合平台人才[2020]5010);贵州省发改委工程研究中心建设项目(黔发改高技[2020]896号)。

摘　　要：目的:运用网络药理学和分子对接技术分析葛根芩连汤治疗新型冠状病毒感染(Corona Virus Disease 2019,COVID–19)的药物活性成分、关键靶点和作用机制。方法:通过中药系统药理学数据库与分析平台(TCMSP)、Gene Cards、OMIM、TTD、Drug Bank数据库收集药物活性成分和疾病靶点。通过Venny软件获取药物活性成分靶点与疾病靶点的交集,借助STRING数据库构建蛋白质–蛋白质相互作用网络,通过网络拓扑分析得到关键靶点。通过Metascape数据库对交集靶点进行基因本体论(GO)功能富集分析和京都基因与基因组百科全书(KEGG)通路富集分析。使用Cytoscape软件构建药物活性成分–靶点网络以及靶点–通路网络。使用Auto Dock Vina对核心药物活性成分与关键靶点进行分子对接验证。结果:通过检索相关数据库获得药物活性成分共130种、靶点209个,疾病靶点1936个,药物活性成分与疾病的交集靶点有55个。通过Cytoscape软件可视化筛选得到核心药物活性成分为槲皮素、山柰酚,核心靶点为丝氨酸/苏氨酸蛋白激酶1(Akt Serine/Threonine Kinase 1,AKT1)、白细胞介素(Interleukin,IL)–6、肿瘤坏死因子(TumorNecrosisFactor,TNF)。通过GO富集分析得到43个生物功能条目,通过KEGG富集分析得到15条信号通路,与COVID–19有关的核心信号通路为癌症通路、IL–17、炎症性肠病以及肿瘤蛋白p53(Tumor Protein p53,TP53)信号通路。分子对接结果显示药物核心成分与核心靶点具有较强的结合活性。结论:葛根芩连汤能改善COVID–19患者的炎症反应和免疫防御,减轻气道堵塞及胃肠道并发症,从而治疗COVID–19。Objective:To analyze the active ingredients,key targets and action mechanism of the Gegen Qinlian decoction(葛根芩连汤)on corona virus disease 2019(COVID-19)by network pharmacology and molecular docking technology.Methods:TCMSP,GeneCards,OMIM,TTD and DrugBank databases were used to collect medicinal active pharmaceutical ingredients and disease targets.Venny software was used to obtain the intersection targets of medicinal active ingredients and disease,STRING database was used to construct a protein-protein interaction network,and key targets were obtained by network topological analysis.The GO functional enrichment analysis and KEGG pathway analysis of intersecting targets were carried out by Metascape database,and the medicinal active ingredient-target network and target-pathway network were constructed by Cytoscape software.AutoDock Vina was used to verify the molecular docking of core active components with key targets.Results:A total of 130 medicinal active ingredients and 209 targets of the Gegen Qinlian decoction,and 1936 disease targets were obtained by searching,and there were 55 intersection targets of medicinal active ingredients and disease.The Cytoscape software visual screening showed that the core medicinal active ingredients were quercetin and kaempferol,and the core targets were AKT1,IL-6 and TNF.A total of 43 biological functional items were obtained by GO enrichment analysis,and 15 signaling pathways were gained by KEGG pathway enrichment analysis,and the core signaling pathways related to COVID-19 were cancer pathway,IL-17,inflammatory bowel disease,and TP53 signaling pathway.The molecular docking results showed that the core medicinal active components had strong binding activity with the core targets.Conclusion:The Gegen Qinlian decoction can ameliorate the inflammatory response and immune defense of COVID-19 patients,alleviate airway obstruction and gastrointestinal complications,thus treating COVID-19.

关 键 词：葛根芩连汤 新型冠状病毒感染 网络药理学 分子对接 

分 类 号：R563.1[医药卫生—呼吸系统]