目的 通过网络药理学及分子对接技术探寻复方一枝蒿颗粒治疗新型冠状病毒肺炎的作用机制。方法 应用TCMSP数据库、BATMAN-TCM数据库及文献收集复方一枝蒿颗粒活性成分及潜在靶点。通过TTD、GeneCards和OMMI数据库检索新型冠状病毒肺炎相关的靶点。将复方一枝蒿颗粒药物靶点和新型冠状病毒肺炎相关基因取交集，使用String数据库构建靶蛋白相互作用（PPI）网络。通过Cytoscape构建“药物–活性成分–靶点基因–疾病”网络。对交集靶点进行GO功能、KEGG通路富集分析。利用Autodock_vina软件对活性成分和靶点进行分子对接。结果 共筛选92个活性成分，1 627个靶点，新型冠状病毒肺炎疾病靶点464个，两者取交集筛选出87个潜在靶点。GO功能富集得到2 040个条目（P＜0.05），与病毒过程、参与共生相互作用的生物过程、活性氧代谢过程的调节、与宿主相互作用的生物过程、病毒生命周期、炎症反应的调节等生物学过程有关。KEGG通路分析共得到150条通路，与新冠肺炎密切相关的有人巨细胞病毒感染、结核、COVID-19、IL-17信号通路等。分子对接结果证实，筛选的靶点受体蛋白与活性成分可以较好地结合。结论 复方一枝蒿颗粒可通过多组分、多靶点和多途径的方式对新型冠状病毒肺炎产生治疗作用。

Objective To explore the potential molecular mechanism of Compound Yizhihao Granules in treatment of coronavirus disease 2019 (COVID-19) through network pharmacology and molecular docking technology. Methods The active ingredients and potential targets of Compound Yizhihao Granules were collected by applying TCMSP, BATMAN-TCM databases, and literature mining. COVID-19-related genes were collected through TTD, GeneCards, and OMMI. The intersection between the drug target of Compound Yizhihao Granules and the genes related to COVID-19 was selected, and the target protein interaction (PPI) network was constructed using String database. Through Cytoscape, a network of "drug-active ingredient-target gene-disease" was constructed. GO function and KEGG pathway enrichment analysis were performed on the intersection targets. Autodock_vina software was used for molecular docking of active ingredients and targets. A total of 92 active ingredients, 1 783 targets, and 464 COVID-19 targets were screened, and 87 potential targets were screened from the intersection of the two. 2 040 items were enriched by GO function (P < 0.05), which were related to viral processes, biological processes involved in symbiotic interactions, regulation of active oxygen metabolism, biological processes interacting with host, viral life cycle, regulation of inflammatory response and other biological processes. KEGG pathway analysis revealed a total of 150 pathways, including human cytomegalovirus infection, tuberculosis, coronavirus disease COVID-19 and IL-17 signaling pathways closely related to COVID-19. The molecular docking results confirmed that the target receptor protein could bind to the active ingredient well. Conclusion Compound Yizhihao Granules may have therapeutic effects on COVID-19 through multi-component, multi-target and multi-pathway approaches.

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