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| Exploring the mechanism of the Roujin Capsule in treating sequela of stroke based on network pharmacology and molecular docking |
| Hits 705 Download times 275 Received:November 28, 2024 |
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| DOI
10.11656/j.issn.1673-9043.2025.03.05 |
| Key Words
sequela of stroke;Roujin Capsule;network pharmacology;molecular docking analysis;mechanism |
| Author Name | Affiliation | E-mail | | ZHANG Zhezuo | Institute of Basic Research in Clinical Medicine, China Academy of Chinese Medical Sciences, Beijing 100700, China
Nanjing University of Chinese Medicine, Nanjing 210023, China | | | HE Liyun | Institute of Basic Research in Clinical Medicine, China Academy of Chinese Medical Sciences, Beijing 100700, China | | | SU Tongsheng | Shaanxi Provincial Hospital of Chinese Medicine, Xi'an 710003, China | | | SONG Rui | Shaanxi Provincial Hospital of Chinese Medicine, Xi'an 710003, China | | | LI Hongjiao | Institute of Basic Research in Clinical Medicine, China Academy of Chinese Medical Sciences, Beijing 100700, China | | | BAI Jingan | Institute of Basic Research in Clinical Medicine, China Academy of Chinese Medical Sciences, Beijing 100700, China | | | ZHANG Yiliang | Swiss Traditional Chinese Medicine university, Bad Zurzach, 5330, Switzerland | | | LYU Xiaoying | Institute of Basic Research in Clinical Medicine, China Academy of Chinese Medical Sciences, Beijing 100700, China | tcmcec@126.com |
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| Abstract
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| [Objective] This study aimed to explore the possibility of the mechanism and pathway of Roujin Capsule(RJC) in the treatment of stroke sequelae by network pharmacology and molecular docking technology. [Methods] The active ingredients of RJC were screened by using the Traditional Chinese Medicine System Pharmacology(TCMSP) and Bioinformatics Analysis Tool for Molecular mechANism of Traditional Chinese Medicine(BATMAN) database. Simplified Molecular Input Line Entry Systems(SMILES) were obtained by using PubChem. Target genes were predicted by using SwissTargetPrediction database and the target of action of RJC active ingredients were identified. Targets related to ischemic stroke were found from GeneCards and Disease Gene Network(DisGeNET) database,with the potential targets of drug action on disease intersected. After obtaining the intersection from these two datasets,the Search Tool for Retrieval of Interacting Genes/Protein(STRING) database and Cytoscape 3.10.1 were used to analyze the protein-protein interaction(PPI) network of the active ingredients and candidate genes. The candidate genes were imported into Database for Annotation, Visualization, and Integrated Discovery(DAVID) for Gene Ontology(GO) functional analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG) pathway enrichment. The "Durg-ingredients-target-pathway" network were mapped using the Cytoscape3.10.1. In addition,Autodock Vina software was applied to make molecular docking between active ingredient and protein target to verify the results of network pharmacological research. [Results] There are 44 active ingredients in RJC,among which kaempferol and Jaranol are the top two in degree values. The 79 potential targets were obtained by intersecting with disease targets,including Serine/Threonine Kinase 1(AKT1),Epidermal Growth Factor Receptor(EGFR),Prostaglandin Synthase 2(PTGS2),Kinase insert Domain Receptor(KDR),Sarcoma(SRC) and other potential core targets. The GO enrichment analysis results turn out 325 biological processes,76 cell components and 76 molecular functions. KEGG is enriched in 122 signaling pathways,and RJC may play a role in treating sequelae of stroke through PI3K-AKT signaling pathway,MAPK signaling pathway,relaxin signaling pathway,cancer pathway,etc. The molecular docking results indicate that each component has strong binding ability to its core target. [Conclusion] RJC may regulate the PI3K-AKT signaling pathway and MAPK signaling pathway through core targets such as AKT1,EGFR,PTGS2,KDR and SRC,reduce neuronal apoptosis response,promote proliferation and differentiation of neural stem cells,relief inflammatory,oxidative stress in the brain,and have a certain therapeutic effect on treating sequelae of stroke. |
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