{"title":"利用网络药理学和分子对接探索黄芪治疗子痫前期的分子机制","authors":"Jing Zhong, Liubing Lan","doi":"10.2174/0115701808267120231122070418","DOIUrl":null,"url":null,"abstract":"Background: Pre-eclampsia (PE) is a pregnancy-related complication that has a global prevalence of 3-5% among pregnant women. Objective: The objective of this study is to examine the molecular mechanism underlying the therapeutic effects of Astragalus membranaceus (AE) in the treatment of PE through the application of network pharmacology and molecular docking. Methods: The databases, including TCMSP, Uniprot, Genecards, STRING, and DAVID, and software, including jvenn, Cytoscape, and AutoDock Vina, were used to do the analysis. Results: Sixteen AE-related active ingredients were screened, involving 127 targets, among which the main active ingredients included kaempferol, quercetin, and jaranol, etc. The primary targets of AE for the management of PE encompassed AKT1, CASP3, EGFR, IL1B, IL6, MMP9, PTGS2, TNF, TP53, and VEGFA. The outcomes of the enrichment analysis revealed that AE was predominantly implicated in pathways such as the IL-17 signaling pathway and PI3K-Akt signaling pathway, among others. The molecular docking findings confirmed that the principal active constituents exhibit favorable binding to their central targets. Specifically, the molecular docking results evinced that the primary active ingredients evince robust binding activity towards the core targets. Conclusion: AE has the potential to act synergistically in the management of PE by engaging multiple components, targets, and pathways, thereby establishing a basis for further exploration of its material basis and mechanism of action.","PeriodicalId":18059,"journal":{"name":"Letters in Drug Design & Discovery","volume":null,"pages":null},"PeriodicalIF":1.2000,"publicationDate":"2024-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Exploring the Molecular Mechanisms of Astragalus Membranaceus in Treating Pre-eclampsia Using Network Pharmacology and Molecular Docking\",\"authors\":\"Jing Zhong, Liubing Lan\",\"doi\":\"10.2174/0115701808267120231122070418\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Background: Pre-eclampsia (PE) is a pregnancy-related complication that has a global prevalence of 3-5% among pregnant women. Objective: The objective of this study is to examine the molecular mechanism underlying the therapeutic effects of Astragalus membranaceus (AE) in the treatment of PE through the application of network pharmacology and molecular docking. Methods: The databases, including TCMSP, Uniprot, Genecards, STRING, and DAVID, and software, including jvenn, Cytoscape, and AutoDock Vina, were used to do the analysis. Results: Sixteen AE-related active ingredients were screened, involving 127 targets, among which the main active ingredients included kaempferol, quercetin, and jaranol, etc. The primary targets of AE for the management of PE encompassed AKT1, CASP3, EGFR, IL1B, IL6, MMP9, PTGS2, TNF, TP53, and VEGFA. The outcomes of the enrichment analysis revealed that AE was predominantly implicated in pathways such as the IL-17 signaling pathway and PI3K-Akt signaling pathway, among others. The molecular docking findings confirmed that the principal active constituents exhibit favorable binding to their central targets. Specifically, the molecular docking results evinced that the primary active ingredients evince robust binding activity towards the core targets. Conclusion: AE has the potential to act synergistically in the management of PE by engaging multiple components, targets, and pathways, thereby establishing a basis for further exploration of its material basis and mechanism of action.\",\"PeriodicalId\":18059,\"journal\":{\"name\":\"Letters in Drug Design & Discovery\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.2000,\"publicationDate\":\"2024-01-05\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Letters in Drug Design & Discovery\",\"FirstCategoryId\":\"3\",\"ListUrlMain\":\"https://doi.org/10.2174/0115701808267120231122070418\",\"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":"Letters in Drug Design & Discovery","FirstCategoryId":"3","ListUrlMain":"https://doi.org/10.2174/0115701808267120231122070418","RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, MEDICINAL","Score":null,"Total":0}
Exploring the Molecular Mechanisms of Astragalus Membranaceus in Treating Pre-eclampsia Using Network Pharmacology and Molecular Docking
Background: Pre-eclampsia (PE) is a pregnancy-related complication that has a global prevalence of 3-5% among pregnant women. Objective: The objective of this study is to examine the molecular mechanism underlying the therapeutic effects of Astragalus membranaceus (AE) in the treatment of PE through the application of network pharmacology and molecular docking. Methods: The databases, including TCMSP, Uniprot, Genecards, STRING, and DAVID, and software, including jvenn, Cytoscape, and AutoDock Vina, were used to do the analysis. Results: Sixteen AE-related active ingredients were screened, involving 127 targets, among which the main active ingredients included kaempferol, quercetin, and jaranol, etc. The primary targets of AE for the management of PE encompassed AKT1, CASP3, EGFR, IL1B, IL6, MMP9, PTGS2, TNF, TP53, and VEGFA. The outcomes of the enrichment analysis revealed that AE was predominantly implicated in pathways such as the IL-17 signaling pathway and PI3K-Akt signaling pathway, among others. The molecular docking findings confirmed that the principal active constituents exhibit favorable binding to their central targets. Specifically, the molecular docking results evinced that the primary active ingredients evince robust binding activity towards the core targets. Conclusion: AE has the potential to act synergistically in the management of PE by engaging multiple components, targets, and pathways, thereby establishing a basis for further exploration of its material basis and mechanism of action.
期刊介绍:
Aims & Scope
Letters in Drug Design & Discovery publishes letters, mini-reviews, highlights and guest edited thematic issues in all areas of rational drug design and discovery including medicinal chemistry, in-silico drug design, combinatorial chemistry, high-throughput screening, drug targets, and structure-activity relationships. The emphasis is on publishing quality papers very rapidly by taking full advantage of latest Internet technology for both submission and review of manuscripts. The online journal is an essential reading to all pharmaceutical scientists involved in research in drug design and discovery.