A network pharmacology approach to explore the mechanism of Kangguan decoction in the treatment of coronavirus disease 2019 with preliminary verification

ABSTRACT

Objective: To explore the mechanism of Kangguan decoction in the treatment of coronavirus disease 2019 (COVID-19) and then perform preliminary verification. Methods: The effective compounds and target genes of Kangguan decoction were obtained from Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform. COVID-19 related target genes were searched in the GeneCards database. The active target genes of Kangguan decoction acting on COVID-19 were identified to perform GO function enrichment and KEGG pathway enrichment analysis. The compound-target network and protein-protein interaction were constructed;Molecular docking simulations of macromolecular protein target receptors and their corresponding compounds were performed. The clinical data of COVID-19 patients were retrieved from their electronic medical records of Nantong Third People's Hospital. Results: We screened out 137 effective compounds and 274 effective target genes of Kangguan decoction from TCMSP. The active target genes of Kangguan decoction were compared with the COVID-19 related target genes, and 63 active target genes for Kangguan decoction acting on COVID-19 were identified. GO function enrichment and KEGG pathway enrichment analysis were performed. The compound-target network and PPI network were constructed and the key compounds and key targets were selected to construct a key compound-target network. Finally, the binding of the target and its corresponding components was verified by molecular docking and two clinical cases with obvious clinical efficacy after Kangguan decoction application were demonstrated. Conclusion: The pharmacological mechanism of Kangguan decoction acting on COVID-19 has been explored, and the active compounds and targets of Kangguan decoction acting on COVID-19 and clinical efficacy for Kangguan decoction treating COVID-19 patients have been preliminarily verified.