Discussion on the mechanism of Xiyanping injection in the treatment of human coronavirus infection based on network pharmacology and molecular docking

ABSTRACT

Objective: To explore the mechanism of Xiyanping injection in the treatment of human coronavirus infection based on network pharmacology and molecular docking method. Methods: The active components and targets of Xiyanping injection were screened by CNKI, SwissTarget Prediction and Targetnet. The Human Gene Database (Genecards), Online Human Mendelian Inheritance Database (OMIM) and Therapeutic Target Database (TTD) were searched to predict disease targets. Venny 2.1.0, Cytoscape 3.8.2 and STRING11.5 were used to construct "drug target-disease target Venn diagram", "drug-active ingredient-target-disease network" and "protein interaction network". The Database for Annotation, Visualization and Integrated Discovery (DAVID) and Bioinformatics, Gene Ontology (GO), Kyoto Encyclopedia of Genes and Genomes (KEGG) were used for the enrichment analysis and visualization. Finally, molecular docking was performed by AutoDock Vina and PyMOL. Results: The active ingredient of Xiyanping injection was andrographolide, andrographolide had 140 targets, 1 812 potential targets of human coronavirus infection, and 35 common targets of Xiyanping and human coronavirus infection;PPI network analysis and molecular docking showed that MAPK9, MAPK8, TYK2, CDKI and interleukin (IL)-6 among the 35 common targets might be the key targets of Xiyanping injection in the treatment of human coronavirus infection. Lactone was tightly bound;enrichment analysis showed that key targets were closely related to protein phosphorylation, cell signal transduction, and gene expression regulation, and key targets were NOD-like receptor signaling pathway, Toll-like receptor signaling pathway, FOXO signaling pathway, there was also an important link in the TNF signaling pathway. Conclusion: The active ingredient of Xiyanping injection was andmgrapholide, and its treatment of human coronavirus infection might affect NOD-like receptor signaling pathway, Toll-like receptor signaling pathway and FOXO signaling by inhibiting the activities of MAPK9, MAPK8, TYK2, CDK1 and IL-6. The activation of the pathway and the TNF signaling pathway regulates protein phosphorylation, cell signal transduction and gene expression, thereby exerting anti-inflammatory effects.