Analysis of the molecular mechanism of Huangqi herb treating COVID-19 with myocardial injury by pharmacological tools, programming software and molecular docking.

ABSTRACT

BACKGROUND: Huangqi with the capacity to resist virus and preserve myocardium is a potential herb for treating patients with COVID-19 and related myocardial injury. METHOD: We applied network pharmacology method and programming software including R and Perl to explore the probable mechanism of Huangqi fighting against the disease. Ingredients and target gene names of Huangqi were obtained from TCMSP database. Disease-associated genes were mined by searching GeneCards database. Venny online software was applied to draw Venn diagram of intersection genes. Cytoscape software was used to set up the network of disease, drug, compounds and targets. STRING database was applied to set up protein protein interaction (PPI) network. With intersection genes imported into WEBGESALT database, gene ontology (GO) analysis was completed. An R script basing on Kyoto Encyclopedia of Genes and Genomes (KEGG) database was applied to obtain KEGG pathways. Finally, we used AutoDockTools 1.5.6 software for molecular docking and PyMOL to visualize the docking details. RESULTS: We obtained 20 active components and 18 potential target genes to construct a network, and found out quercetin and kaempferol were core ingredients. Key targets included EGFR, MAPK8, IL6, CASP3, RELA and PPARG. Huangqi showed its potential to can reduce inflammatory response to prevent cytokine storm by inhibiting EGFR, IL6 and MAPK and protect myocardium by inhibiting apoptosis and oxidant stress. Huangqi may also work by adjusting ubiquitin and regulating multiple viral pathways. CONCLUSIONS: Huangqi may play a therapeutic role in treating COVID-19 with myocardial injury by the effects of resisting virus and protecting myocardium concurrently.