{"title":"基于网络药理学和分子对接的雷公藤治疗心肌纤维化机制探索。","authors":"Yang Ming, Liu Jiachen, Guo Tao, Wang Zhihui","doi":"10.2174/1573409919666221028120329","DOIUrl":null,"url":null,"abstract":"<p><strong>Background: </strong>A network pharmacology study on the biological action of Tripterygium wilfordii on myocardial fibrosis (MF).</p><p><strong>Methods: </strong>The effective components and potential targets of tripterygium wilfordii were screened from the TCMSP database to develop a combination target network. A protein-protein interaction network was constructed by analyzing the interaction between tripterygium wilfordii and MF; then, the Gene Ontology (GO) classification and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analysis was performed. Furthermore, molecular docking was utilized to verify the network analysis results.</p><p><strong>Results: </strong>It was predicted that MF has 29 components contributing to its effectiveness and 87 potential targets. It is predicted that Tripterygium wilfordii has 29 active components and 87 potential targets for the treatment of MF. The principal active components of tripterygium wilfordii include kaempferol, β-sitosterol, triptolide, and Nobiletin. Signaling pathways: AGE-RAGE, PI3K-Akt, and MAPK may be involved in the mechanism of its action.7 Seven key targets (TNF, STAT3, AKT1, TP53, VEGFA, CASP3, STAT1) are possibly involved in treating MF by tripterygium wilfordii.</p><p><strong>Conclusion: </strong>This study shows the complex network relationship between multiple components, targets, and pathways of Tripterygium wilfordii in treating MF.</p>","PeriodicalId":10886,"journal":{"name":"Current computer-aided drug design","volume":"19 1","pages":"68-79"},"PeriodicalIF":1.5000,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://ftp.ncbi.nlm.nih.gov/pub/pmc/oa_pdf/5a/94/CCADD-19-68.PMC10226182.pdf","citationCount":"0","resultStr":"{\"title\":\"Exploration of the Mechanism of Tripterygium Wilfordii in the Treatment of Myocardial Fibrosis Based on Network Pharmacology and Molecular Docking.\",\"authors\":\"Yang Ming, Liu Jiachen, Guo Tao, Wang Zhihui\",\"doi\":\"10.2174/1573409919666221028120329\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><strong>Background: </strong>A network pharmacology study on the biological action of Tripterygium wilfordii on myocardial fibrosis (MF).</p><p><strong>Methods: </strong>The effective components and potential targets of tripterygium wilfordii were screened from the TCMSP database to develop a combination target network. A protein-protein interaction network was constructed by analyzing the interaction between tripterygium wilfordii and MF; then, the Gene Ontology (GO) classification and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analysis was performed. Furthermore, molecular docking was utilized to verify the network analysis results.</p><p><strong>Results: </strong>It was predicted that MF has 29 components contributing to its effectiveness and 87 potential targets. It is predicted that Tripterygium wilfordii has 29 active components and 87 potential targets for the treatment of MF. The principal active components of tripterygium wilfordii include kaempferol, β-sitosterol, triptolide, and Nobiletin. Signaling pathways: AGE-RAGE, PI3K-Akt, and MAPK may be involved in the mechanism of its action.7 Seven key targets (TNF, STAT3, AKT1, TP53, VEGFA, CASP3, STAT1) are possibly involved in treating MF by tripterygium wilfordii.</p><p><strong>Conclusion: </strong>This study shows the complex network relationship between multiple components, targets, and pathways of Tripterygium wilfordii in treating MF.</p>\",\"PeriodicalId\":10886,\"journal\":{\"name\":\"Current computer-aided drug design\",\"volume\":\"19 1\",\"pages\":\"68-79\"},\"PeriodicalIF\":1.5000,\"publicationDate\":\"2023-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://ftp.ncbi.nlm.nih.gov/pub/pmc/oa_pdf/5a/94/CCADD-19-68.PMC10226182.pdf\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Current computer-aided drug design\",\"FirstCategoryId\":\"3\",\"ListUrlMain\":\"https://doi.org/10.2174/1573409919666221028120329\",\"RegionNum\":4,\"RegionCategory\":\"医学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, MEDICINAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Current computer-aided drug design","FirstCategoryId":"3","ListUrlMain":"https://doi.org/10.2174/1573409919666221028120329","RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, MEDICINAL","Score":null,"Total":0}
Exploration of the Mechanism of Tripterygium Wilfordii in the Treatment of Myocardial Fibrosis Based on Network Pharmacology and Molecular Docking.
Background: A network pharmacology study on the biological action of Tripterygium wilfordii on myocardial fibrosis (MF).
Methods: The effective components and potential targets of tripterygium wilfordii were screened from the TCMSP database to develop a combination target network. A protein-protein interaction network was constructed by analyzing the interaction between tripterygium wilfordii and MF; then, the Gene Ontology (GO) classification and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analysis was performed. Furthermore, molecular docking was utilized to verify the network analysis results.
Results: It was predicted that MF has 29 components contributing to its effectiveness and 87 potential targets. It is predicted that Tripterygium wilfordii has 29 active components and 87 potential targets for the treatment of MF. The principal active components of tripterygium wilfordii include kaempferol, β-sitosterol, triptolide, and Nobiletin. Signaling pathways: AGE-RAGE, PI3K-Akt, and MAPK may be involved in the mechanism of its action.7 Seven key targets (TNF, STAT3, AKT1, TP53, VEGFA, CASP3, STAT1) are possibly involved in treating MF by tripterygium wilfordii.
Conclusion: This study shows the complex network relationship between multiple components, targets, and pathways of Tripterygium wilfordii in treating MF.
期刊介绍:
Aims & Scope
Current Computer-Aided Drug Design aims to publish all the latest developments in drug design based on computational techniques. The field of computer-aided drug design has had extensive impact in the area of drug design.
Current Computer-Aided Drug Design is an essential journal for all medicinal chemists who wish to be kept informed and up-to-date with all the latest and important developments in computer-aided methodologies and their applications in drug discovery. Each issue contains a series of timely, in-depth reviews, original research articles and letter articles written by leaders in the field, covering a range of computational techniques for drug design, screening, ADME studies, theoretical chemistry; computational chemistry; computer and molecular graphics; molecular modeling; protein engineering; drug design; expert systems; general structure-property relationships; molecular dynamics; chemical database development and usage etc., providing excellent rationales for drug development.