Network Pharmacology Integrated Molecular Docking Reveals the Anti-COVID-19 Mechanism of Xingnaojing Injection

ABSTRACT

In the process of fighting against COVID-19 in China, Xingnaojing injection has been recommended for its clinical treatment, but the information about its active components and mechanism is still lacking. Therefore, in this work, using network pharmacology and molecular docking, we studied the active components of Xingnaojing injection having anti-COVID-19 properties. Using the DL parameter, TCMSP and CNKI databases were used to screen the active components of the Xingnaojing injection. Then, the SwissTargetPrediction webserver was used to collect the corresponding gene targets, and the gene targets related to COVID-19 were searched in the Genecards database. The DAVID database was used to enrich the function of gene targets, and the KOBAS3.0 database for the annotation of related KEGG pathways. The ?components?targets?pathways? network of Xingnaojing injection was constructed with Cytoscape 3.6.1 software. The protein?protein interaction networks were analyzed using the String database. Specific proteins, SARS-COV-2 3 Cl, ACE2, and the active components were imported into Discovery Studio 2016 Client for molecular docking studies. From the Xingnaojing injection, a total of 58 active components, including Divanillalaceton and Q27139023, were screened. These were linked to 53 gene targets including mitogen-activated protein kinase 1 (MAPK1), tumor necrosis factorTNF, epidermal growth factor receptor, MAPK3, and 196 signaling pathways related to COVID-19, such as apoptosis, C-type lectin receptor signaling pathway, and hypoxia-inducible factor 1 signaling pathway. Furthermore, molecular docking studies were performed to study potential binding between the key targets and selected active components. Xingnaojing injection exhibits anti-COVID-19 effects via multiple components, multiple targets, and multiple pathways. These results set a scientific basis for further elucidation of the anti-COVID-19 mechanism of Xingnaojing injection.