Exploration of the Mechanism of Tripterygium Wilfordii in the Treatment of Myocardial Fibrosis Based on Network Pharmacology and Molecular Docking.

IF 1.5 4区医学 Q4 CHEMISTRY, MEDICINAL

Current computer-aided drug design Pub Date : 2023-01-01 DOI:10.2174/1573409919666221028120329

Yang Ming, Liu Jiachen, Guo Tao, Wang Zhihui

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Abstract

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.

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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。

背景:雷公藤抗心肌纤维化生物学作用的网络药理学研究。方法:从TCMSP数据库中筛选雷公藤的有效成分和潜在靶点，构建组合靶点网络。通过分析雷公藤与MF的相互作用，构建了蛋白-蛋白相互作用网络;然后进行基因本体(GO)分类和京都基因与基因组百科全书(KEGG)富集分析。利用分子对接对网络分析结果进行验证。结果:预测其有效成分有29个，潜在靶点有87个。预测雷公藤具有29种有效成分和87种治疗MF的潜在靶点。雷公藤的主要有效成分包括山奈酚、β-谷甾醇、雷公藤甲素和白藜芦醇。信号通路:AGE-RAGE、PI3K-Akt和MAPK可能参与其作用机制雷公藤治疗MF可能涉及7个关键靶点(TNF、STAT3、AKT1、TP53、VEGFA、CASP3、STAT1)。结论:本研究显示雷公藤治疗MF的多组分、多靶点、多通路之间存在复杂的网络关系。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Current computer-aided drug design 医学-计算机：跨学科应用

CiteScore

3.70

自引率

5.90%

发文量

审稿时长

>12 weeks

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.