基于网络药理学和分子对接分析达原饮治疗新型冠状病毒肺炎(COVID-19)的分子靶点和机制

Molecular Targets and Mechanisms of Dayuan Decoction in the Treatment of Corona Virus Disease 2019(COVID-19) based on Network Pharmacology and Molecular Docking

目的:通过网络药理学分析和分子对接的方法,探究达原饮治疗新型冠状病毒肺炎(COVID-19)的分子靶点和机制,为中医药治疗COVID-19提供指导。方法:通过TCMSP和Drugbank数据库检索获取达原饮的有效中药成分和靶点。通过Genecards和OMIM数据库以"novel coronavirus pneumonia"为关键词搜索获取新型冠状病毒肺炎的靶点。通过生物信息学与进化基因组学系统得到两者的共有靶点。通过Cytoscape3.7.2构建达原饮治疗COVID-19分子靶点图。通过PPI蛋白互作网络结合Cytoscaape3.7.2的cytoHubb插件构建靶点相关关系图,寻找富集数目最多的靶点。通过R语言对达原饮治疗COVID-19的靶点进行GO和KEGG富集分析,采用AutoDock4.2和PyMol进行核心成分和靶点对接及可视化处理。结果:共得到达原饮有效中药成分166个,达原饮治疗新型冠状病毒肺炎主要中药成分83个,主要为来自草果、甘草的quercetin(槲皮素),来自知母、白芍的kaempferol(山柰酚);达原饮靶点203个;新型冠状病毒肺炎靶点253个;达原饮治疗COVID-19靶点45个,主要核心靶点为IL6、MAPK8、CASP3、IL10、IL1B;达原饮治疗COVID-19涉及GO 75条,主要为cytokine receptor binding;达原饮治疗COVID-19的KEGG通路148条,主要为AGE-RAGE signaling pathway in diabetic complications。分子对接结果显示达原饮治疗COVID-19的重要化合物槲皮素与核心靶点IL6、MAPK8、CASP3、IL10、IL1B有良好的亲和力。结论:通过网络药理学和分子对接分析,探析了达原饮治疗COVID-19的分子靶点和机制,为中医药治疗COVID-19提供参考。

Objective: To explore the molecular targets and mechanisms of Dayuan decoction in the treatment of Corona Virus Disease 2019(COVID-19)through network pharmacological analysis and molecular docking methods, so as to provide guidance for the treatment of COVID-19 by TCM.Methods: The TCMSP and Drugbank databases were used to retrieve the effective Chinese medicine ingredients and targets of Dayuan decoction.The targets of COVID-19 were obtained by Genecards and OMIM databases with "novel coronavirus pneumonia" as the key word.Common targets for both were obtained through bioinformatics and evolutionary genomics systems.The target map of Dayuan decoction in the treatment of COVID-19 was constructed through Cytoscape3.7.2.The PPI protein interaction network combined with the cytoHubb plug-in of Cytoscaape3.7.2 was used to construct a target correlation diagram to find the most enriched targets.The GO and KEGG enrichment analysis of the targets of COVID-19 treated by Dayuan decoction was performed by R language.AutoDock4.2 and PyMol were used for the core components, target docking and visualization.Results: A total of 166 effective traditional Chinese medicine ingredients of Dayuan decoction were obtained.There were 83 main traditional Chinese medicine ingredients of Dayuan decoction for the treatment of COVID-19,mainly quercetin from Tsaoko Fructus, Glycyrrhizae Radix et Rhizoma and kaempferol from Anemarrhenae Rhizoma and Paeoniae Radix Alba, 203 targets for Dayuan decoction, 253 targets for COVID-19,45 targets for COVID-19 treated by Dayuan decoction;The main core targets were IL6,MAPK8,CASP3,IL10,IL1 B;Dayuan decoction in the treatment of COVID-19 involved 75 GO items, mainly cytokine receptor binding, and 148 KEGG pathways, mainly AGE-RAGE signaling pathway in diabetic complications.The molecular docking results showed that quercetin, an important compound of Dayuan decoction for the treatment of COVID-19,had good affinity with the core targets IL6,MAPK8,CASP3,IL10,IL1 B.Conclusion: Through network pharmacology and molecular docking analysis, the molecular targets and mechanism of Dayuan decoction in the treatment of COVID-19 are explored, providing a reference for Chinese medicine in the treatment of COVID-19.