基于网络药理学和分子对接技术探讨香藿喷雾剂治疗新冠肺炎的作用机制

Discussion on the mechanism of Xianghuo Spray in the treatment of COVID-19 based on network pharmacology and molecular docking technology

目的基于网络药理学和分子对接技术探讨香藿喷雾剂治疗新冠肺炎潜在的作用机制。方法运用中药系统药理学数据库和分析平台检索香藿喷雾剂相关活性化合物和作用靶点,在DisGeNET、Gencards、CTD、PharmGKB数据库中得到相关基因。运用Cytoscape_v3.7.2构建“活性成分-靶点”网络图。运用R软件进行基因本体功能富集分析和京都基因与基因组百科全书通路信号富集分析。利用AutoDock软件进行分子对接验证。结果检索得到87个药物活性成分,1069个药物作用靶点,得到11763个与新冠肺炎相关的基因,筛选得到150个交集基因,获得166条GO功能,171条KEGG通路。KEGG通路富集主要在病毒感染、炎症以及血脂与动脉粥样硬化等方面。主要分子对接结果显示香藿喷雾剂与新冠肺炎的分子结合能较低,构象较稳定。结论香藿喷雾剂可能作用于炎性因子和丝裂原活化蛋白激酶等靶点,通过抗病毒、抗炎症、调节脂质等方面的信号通路发挥治疗新冠肺炎的作用。

Objective To investigate the potential mechanism of action of Xiang Huo spray in the treatment of(coronavirus disease 2019)COVID-19 based on network pharmacology and molecular docking technology.Methods The pharmacology database and analysis platform of Chinese medicine system was used to search for the active compounds and targets related to the Xiang Huo spray,and the relevant genes were obtained in the DisGeNET,Gencards,CTD,PharmGKB database.The“active component-target”network map was constructed by using Cytoscape_v3.7.2.Gene ontology functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes pathway signal enrichment analysis were carried out using R software.Molecular docking validation was performed using the AutoDock software.Results 87 drug active ingredients and 1069 drug action targets were obtained,11763 genes related to COVID-19 were obtained,150 intersecting genes were screened,166 GO functions and 171 KEGG pathways were obtained.KEGG pathway enrichment was mainly found in viral infection,inflammation,and blood lipids and atherosclerosis.The results of the docking of the main molecules showed that the molecular binding energy ability of the Xiang Huo spray to COVID-19 was low and the conformation was more stable.Conclusion Xiang Huo spray maybe act on targets such as inflammatory factors and mitogen-activated protein kinase in the treatment of COVID-19 through signaling antiviral,anti-inflammation and lipid regulation.