Exploring mechanism of Qingkailing Injection in treatment of coronavirus disease 2019 (COVID-19) based on network pharmacology and molecular docking

ABSTRACT

Objective: To investigate the mechanism of Qingkailing Injection in the treatment of coronavirus disease 2019 (COVID-19). Methods: The active components and target proteins of Gardeniae Fructus, Isatidis Radix, Lonicerae Japonicae Flos, and other materials in Qingkailing Injection were obtained by means of literature search and TCMSP. Uniprot database was used to search the target genes corresponding to the active ingredients, and Cytoscape 3.7.2 was used to construct the drug-compound-target network. The enrichment analysis of KEGG pathway was carried out with the help of DAVID database to predict its mechanism. Core active components and potential targets of anti-COVID-19 drugs were verified by molecular docking. Results: The drug-compound- target network consisted of five drugs, 62 compounds and 70 targets. The KEGG pathway enrichment analysis included 41 signaling pathways (P < 0.05), which were mainly involved in cell apoptosis, Fc epsilon RI signaling pathway, TNF signaling pathway, etc. Molecular docking results showed that acacetin and syrigin had strong affinity with potential targets of anti-COVID-19 drugs. Conclusion: In this study, the effect of Qingkailing Injection has the characteristics of multiple components, multiple targets and multiple pathways. The active component, acacetin, can regulate the apoptosis pathway and TNF pathway by acting on CASP3, CASP8, FASLG, and other targets, so as to realize the potential therapeutic effect on COVID-19.