Elucidation of mechanisms of action of Wei-Sheng-Fang-Yi-Bao-Dan in the treatment of COVID-19 and depression using network pharmacology and molecular docking

Abstract

Purpose: To investigate the mechanisms of action of Wei-Sheng-Fang-Yi-Bao-Dan (WSFYBD) in the treatment of COVID-19 and depression using network pharmacology and molecular docking. Methods: First, the bioactive components and target genes of WSFYBD were retrieved from TCMSP database. The relevant gene targets of depression and COVID-19 were obtained from databases. The core WSFYBD genes for treatment were separately obtained by determining gene intersection. Cytoscape 3.8.0 software was used to draw the visual interactive networks. STRING database was employed to construct protein-protein interaction networks, while Gene Ontology (GO), and Kyoto Encyclopedia of Genes and Genomes (KEGG) functional enrichment analyses were used to determine the function and pathway of target genes via a Bioconductor/R. Finally, AutoDockTools software was employed for molecular docking. Results: A total of 105 potential bio-active components and 35 target genes of WSFYBD for COVID-19 therapy were identified. Also, 1905 GO entries (p < 0.05) and 158 related signal pathways (p < 0.05) for COVID-19 were obtained. Similarly, 114 potential bio-active components of WSFYBD and 127 potential therapeutic targets of depression were identified. Moreover, 1948 GO entries (p < 0.05) and 177 related signal pathways for depression were retrieved (p < 0.05). Docking results showed the main bio-active components were closely bound to the core targets. Conclusion: The mechanisms for treating COVID-19 show that WSFYBD directly acts on SARS-CoV-2 virus to prevent it from entering the host cell, or inhibits virus replication. Secondly, WSFYBD ameliorates depression by acting on key targets that control over-activated cytokines. Therefore, WSFYBD has potentials for the management of COVID-19 and depression.