Initial steps on the analysis of the underlying pharmacological mechanisms of Wendan decoction on sudden deafness using network pharmacology and molecular docking.

Background: Despite its widespread therapeutic use and effectiveness, the underlying pharmacologic mechanisms of Wendan decoction (WDD) and how it works to treat sudden deafness (SD) remain unclear. In this study, the pharmacological mechanisms of WDD underlying SD were analyzed using network pharmacology and molecular docking. Methods: The Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP) was employed to identify the active compounds and target genes of WDD, and genes associated with SD were screened on five databases. RGUI conducted Gene Ontology (GO) functional and the Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses. A compound-target network was established using Cytoscape, and the STRING database created a protein-protein interaction (PPI) network to identify the key compounds and targets. Subsequently, a network of crucial compound-target was generated for further molecular docking analysis. For molecular docking simulations of the macromolecular target proteins and their matching ligand molecules, AutoDock Vina and AutoDockTool were utilized. Results: TCMSP identified 162 active target genes and 36 active compounds for WDD. The active target genes were compared with the 2271 genes associated with SD to identify 70 intersecting active target genes linked to 34 active compounds. The GO functional enrichment and KEGG pathway enrichment analyses were undertaken, and compound-target, and PPI networks were built. The key compounds and protein targets were identified and integrated to form a key compound-target network. Eventually, molecular docking was performed to investigate the interactions of the protein targets with their respective compounds. Conclusion: This study highlights the mechanisms of multi-compounds, targets, and pathways of WDD acting on SD and provides further evidence of crucial compounds and their matching target proteins of WDD acting on SD. [ABSTRACT FROM AUTHOR]