Study on the possible mechanism of Fuzheng Jiufei prescription in treating COVID-19 based on network pharmacology and molecular docking

Objective To explore the mechanism of action of Fuzheng Jiufei prescription in treating COVID-19 by network pharmacology and molecular docking. Methods The effective ingredients of Fuzheng Jiufei prescription were screened and the target genes were collected based on TCMSP. The targets of COVID-19 were obtained through GeneCards, OMIM and Drugbank databases. The component targets and disease targets were matched using R language, and they were regarded as potential targets of Fuzheng Jiufei prescription in treating COVID-19. The component-target network was constructed using Cytosacpe3.6.0 software, and the protein-protein interaction (PPI) network was established based on STRING. The network was topologically analyzed to screen out the top-ranked effective ingredients and target genes. ClusterProfile of R language was used to perform gene ontology (GO) analysis and KEGG enrichment analysis on potential targets. The interaction relationship between the effective ingredients and the M protein of the new coronavirus was analyzed by molecular docking. Results The network topology analysis showed that there were 165 nodes (116 chemical components and 49 targets) and 603 edges, including 47 active ingredients such as quercetin, luteolin, and fisetin, and the main targets were IL6, MAPK1, MAPK8, CASP3, IL1B, etc. GO analysis showed that potential targets were related to multiple biological processes such as oxidative stress, apoptosis, and cytokine activity. KEGG enrichment analysis obtained 20 signaling pathways (P < 0.05), mainly advanced glycation end product signaling pathway, Kaposi's sarcoma-associated herpes virus infection pathway, human cytomegalovirus infection pathway, tumor necrosis factor pathway, etc. Licorice chalcone A (-6.01 kcal/mol), luteolin (-5.54 kcal/mol), and fisetin (-5.51 kcal/mol) had the lowest binding energy with the SARS-CoV-2 M protein. Conclusion It is speculated that the Fuzheng Jiufei prescription treats COVID-19 through antiviral, anti-inflammatory, and immune regulation mechanisms, and regulating the M protein of the new coronavirus is one of its ways of exerting its effect.

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