Mechanism of Tanreqing Injection on treatment of coronavirus disease 2019 based on network pharmacology and molecular docking / 中草药

ABSTRACT

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.