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

IF 1.2 4区 医学 Q4 CHEMISTRY, MEDICINAL Letters in Drug Design & Discovery Pub Date : 2024-01-05 DOI:10.2174/0115701808267120231122070418
Jing Zhong, Liubing Lan
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引用次数: 0

摘要

背景:子痫前期(PE)是一种与妊娠有关的并发症,在全球孕妇中的发病率为 3-5%。研究目的本研究旨在通过应用网络药理学和分子对接研究黄芪治疗子痫前期的分子机制。研究方法使用 TCMSP、Uniprot、Genecards、STRING 和 DAVID 等数据库和 jvenn、Cytoscape 和 AutoDock Vina 等软件进行分析。结果筛选出 16 种与 AE 相关的活性成分,涉及 127 个靶点,其中主要活性成分包括山奈酚、槲皮素、山奈醇等。AE 治疗 PE 的主要靶点包括 AKT1、CASP3、表皮生长因子受体、IL1B、IL6、MMP9、PTGS2、TNF、TP53 和 VEGFA。富集分析结果表明,AE 主要与 IL-17 信号通路和 PI3K-Akt 信号通路等通路有关。分子对接结果证实,主要活性成分与其中心靶标的结合良好。具体来说,分子对接结果表明,主要活性成分与核心靶点具有很强的结合活性。结论AE 有可能通过与多种成分、靶点和途径的结合,在 PE 的治疗中发挥协同作用,从而为进一步探索其物质基础和作用机制奠定基础。
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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.
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来源期刊
CiteScore
1.80
自引率
10.00%
发文量
245
审稿时长
3 months
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.
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