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ARTICLE
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, ; Haibing Hua,
# 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
Received 13 February 2023; Accepted 19 April 2023; Issue published 28 September 2023
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.
Keywords
Supplementary Material
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Cite This Article
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