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

SHIMING YE1,2,#, YUFENG ZHANG3,#, TING LIU4, CONG WANG3, ZHENG YAN5, WANDONG SHE2,*, HAIBING HUA4,*

1 Department of Otolaryngology, Yizheng People’s Hospital, Yangzhou, 211400, China
2 Department of Otolaryngology-Head and Neck Surgery, Nanjing Drum Tower Hospital Clinical College of Traditional Chinese and Western Medicine, Nanjing University of Chinese Medicine, Nanjing, 210008, China
3 Department of Pulmonary and Critical Care Medicine, Jiangyin Hospital of Traditional Chinese Medicine; Jiangyin Hospital Affiliated to Nanjing University of Chinese Medicine, Jiangyin, 214400, China
4 Department of Gastroenterology, Jiangyin Hospital of Traditional Chinese Medicine; Jiangyin Hospital Affiliated to Nanjing University of Chinese Medicine, Jiangyin, 214400, China
5 Department of Internal Medicine, Jiangyin Hospital of Traditional Chinese Medicine; Jiangyin Hospital Affiliated to Nanjing University of Chinese Medicine, Jiangyin, 214400, China

* Corresponding Authors: Wandong She, email; Haibing Hua, email
# Co-first authors

(This article belongs to the Special Issue: Natural Products for Chronic Inflammatory Diseases: Pharmacology and Toxicology)

BIOCELL 2023, 47(9), 1947-1964. https://doi.org/10.32604/biocell.2023.029333

Abstract

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.

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APA Style
YE, S., ZHANG, Y., LIU, T., WANG, C., YAN, Z. et al. (2023). Initial steps on the analysis of the underlying pharmacological mechanisms of wendan decoction on sudden deafness using network pharmacology and molecular docking. BIOCELL, 47(9), 1947-1964. https://doi.org/10.32604/biocell.2023.029333
Vancouver Style
YE S, ZHANG Y, LIU T, WANG C, YAN Z, SHE W, et al. Initial steps on the analysis of the underlying pharmacological mechanisms of wendan decoction on sudden deafness using network pharmacology and molecular docking. BIOCELL . 2023;47(9):1947-1964 https://doi.org/10.32604/biocell.2023.029333
IEEE Style
S. YE et al., "Initial steps on the analysis of the underlying pharmacological mechanisms of Wendan decoction on sudden deafness using network pharmacology and molecular docking," BIOCELL , vol. 47, no. 9, pp. 1947-1964. 2023. https://doi.org/10.32604/biocell.2023.029333



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