Network pharmacology based investigation into the bioactive ingredients and molecular mechanisms of QingFeiPaiDu Decoction treating COVID-19

Abstract

Objective: To study the QingFeiPaiDu Decoction (QFPDD) in the treatment of Corona Virus Disease 2019 (COVID-19) bioactive ingredient and its potential mechanism. Methods: Combined with the clinical symptoms of COVID-19 patients, a "component-target-disease" network model was constructed based on the network pharmacology method, and potential active components, targets and molecular mechanisms of QFPDD for COVID-19 were screened out through topology parameter analysis.Results: We collected 376 active ingredients of QFPDD from the database, and 18833 potential anti-novel coronaviruses (SARS-CoV-2) targets were analyzed and screened. The principal targets involved PIK3CA, PIK3R1, APP, SRC, MAPK1, MAPK3, AKT1, HSP90AA1, EP300, CDK1, etc. We obtained 574 GO entries by Gene Ontology enrichment analysis and obtained 214 signal pathways with P<0.05 by KEGG (Kyoto Encyclopedia of Genes and Genomes) pathway analysis. Among them, the antiviral biological processes of QFPDD included a cellular response to nitrogen compound, protein kinase activity, membrane raft, etc. Pathways involved in the regulation include Pathways in cancer, Endocrine resistance, PI3K-Akt signaling pathway, Proteoglycans in cancer, etc. Molecular docking results showed that the core ingredients of QFPDD have a better affinity to the 2019-nCoV 3CL hydrolytic enzyme (Mpro) and angiotensin-converting enzyme 2 (ACE2). Conclusion: Through network pharmacology research and molecular docking verification, this paper preliminarily explored the potential molecular mechanism and relevant active ingredients of QFPDD playing an anti-SARS-CoV-2 role, providing a reference for the further development and utilization of QFPDD and the development of new specific antiviral drugs.