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13 July 2024 The mechanism of Yinma Jiedu granules in the treatment of acute bronchitis was explored based on network harmacology and molecular docking
Yingying Xie, Zesheng Lin, Yinyin Liu, Songjie Shu, Xinyi Huang, Ying Wang, Xiaogang Liu
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Proceedings Volume 13208, Third International Conference on Biomedical and Intelligent Systems (IC-BIS 2024); 1320807 (2024) https://doi.org/10.1117/12.3036706
Event: 3rd International Conference on Biomedical and Intelligent Systems (IC-BIS 2024), 2024, Nanchang, China
Abstract
While Yinma Jiedu Granules are frequently employed for Acute bronchitis treatment, research on their network pharmacology and molecular docking remains scarce. Utilizing network pharmacology and molecular docking techniques, this study forecasts potential targets and signaling routes for Yinma Jiedu Granules in managing Acute bronchitis. The active components and related targets of Yinma Jiedu Granules were obtained by TCMSP, GeneCards and UniProt. GeneCards, DrugBank and OMIM were used to obtain targets related to Acute bronchitis. By merging the STRING database, the network of protein interactions was created, and the PPI network linking Yinma Jiedu Granule and Acute bronchitis was established using the Cytoscape v3.8.2 software. GO bioinformatics analysis and KEGG pathway enrichment analysis on intersecting genes were conducted using the David database, and the bubble map and histogram were made using the micro-bioinformatics platform and RStudio software. The key targets were verified by molecular docking with the main active components by AutoDockTools 1.5.7, Pymol, BatchDocking and LigPlus software. Findings indicated that employing Oral Bioavailability and Drug Likeness for screening led to the acquisition of 117 active elements, 154 genes intersecting drug-disease, and 111 primary targets. The KEGG enrichment study forecasted that Yinma Jiedu Granules' therapy for Acute bronchitis primarily targeted advanced glycation end products, including receptor and TNF signaling pathways, IL-17 signaling pathways, among others. Molecular docking outcomes verified that Yinma Jiedu Granules' primary active elements, quercetin and luteolin, maintained a consistent binding affinity with key targets STAT3 and HSP90AA1.
(2024) Published by SPIE. Downloading of the abstract is permitted for personal use only.
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Yingying Xie, Zesheng Lin, Yinyin Liu, Songjie Shu, Xinyi Huang, Ying Wang, and Xiaogang Liu "The mechanism of Yinma Jiedu granules in the treatment of acute bronchitis was explored based on network harmacology and molecular docking", Proc. SPIE 13208, Third International Conference on Biomedical and Intelligent Systems (IC-BIS 2024), 1320807 (13 July 2024); https://doi.org/10.1117/12.3036706
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KEYWORDS
Proteins
Biological research
Databases
Medicine
Pharmacology
Bioinformatics
Diseases and disorders
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