目的 采用网络药理学和分子对接研究痰热清注射液治疗新型冠状病毒肺炎（COVID-19）的潜在作用机制，为临床治疗提供理论依据。方法 通过文献检索，并结合TCMSP和BATMAN-TCM数据库筛选痰热清注射液的化学成分及其对应的作用靶点。在Genecards数据库中以“coronavirus”为关键词搜索冠状病毒相关靶点，与痰热清注射液靶点映射筛选出共同靶点作为研究靶点，采用Cytoscape 3.2.1软件构建活性成分-靶点网络图。将共同靶点导入STRING数据库中构建蛋白质-蛋白质相互作用网络图。结合上述2个网络图筛选出痰热清注射液的核心靶点。通过Cytoscape 3.2.1的插件“ClueGO 2.5.5”进行GO生物学过程和KEGG信号通路富集分析。结果 筛选得到痰热清注射液54个类药性良好的活性成分，对应靶点287个。其中共同靶点54个，关键靶点34个。GO富集分析得出与痰热清注射液治疗作用有关的生物过程29个。KEGG富集分析得到与痰热清注射液治疗作用相关的信号通路70条。分子对接结果显示山柰酚、槲皮素、黄芩素、木犀草素和汉黄芩素与新型冠状病毒（SARS-CoV-2）3CL水解酶具有较好的亲和力。结论 痰热清注射液的核心化合物可通过与SARS-CoV-2 3CL水解酶结合发挥抗病毒作用，其分子机制揭示中药多组分、多靶点和多通路的特点，为进一步阐明痰热清注射液治疗COVID-19的作用机制提供重要的科学依据。

Objective To study the mechanism of Tanreqing Injection (TRQI) on treatment of coronavirus disease 2019 (COVID-19) through network pharmacology and molecular docking, so as to provide theoretical basis for clinical treatment. Methods The active compounds of TRQI were searched by literature, BATMAN-TCM, and TCMSP database. The potential targets of TRQI active compounds were searched by TCMSP. In Genecards database, "coronavirus" was used as the key word to search for coronavirus targets and the common targets were selected by mapping with TRQI. The network between the active compounds and common targets was established by Cytoscape 3.2.1. The common targets were imported into a STRING database for protein-protein interaction analysis, and the target protein interaction network diagram (PPI) was constructed. The key antiviral targets of TRQI were screened by combining two networks. "GlueGO 2.5.5" plug-in unit in Cytoscape 3.2.1 was used to perform GO biological process and KEGG pathway enrichment analysis. Results A total of 54 components of TRQI were obtained and corresponding to 287 targets. Among them, there were 54 common targets and 34 key targets. GO analysis obtained 29 biological processes related to the treatment effect of TRQI, and KEGG analysis obtained 70 pathways. The results of molecular docking showed that kaempferol, quercetin, baicalein luteolin, and wogonin had good affinity with SARS-CoV-2 3CL hydrolase. Conclusion The active compounds in TRQI may act as an antiviral agent by binding SARS-CoV-2 3CL hydrolase and regulating multiple signaling pathways. The molecular mechanism of TRQI in the treatment of COVID-19 indicated the synergistic features of multi-component, multi-target, and multi-pathway of traditional Chinese medicine, which provided an important scientific basis for further elucidating the mechanism of TRQI in the treatment of COVID-19.

R285.5

广东省中医药科学技术研究项目（20191202）