Investigation into the Mechanisms of Paeoniae Radix Rubra in the Treatment of Venous Thrombosis Using Network Pharmacology, Bioinformatics, and Molecular Docking Techniques.

IF 2.6 4区医学 Q2 PHARMACOLOGY & PHARMACY

Current pharmaceutical design Pub Date : 2025-05-23 DOI:10.2174/0113816128374345250521115849

Shuo Xu, Ajiao Hou, Jiaxu Zhang, Jinhao Xue, Shiwen Gao, Hai Jiang, Liu Yang

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引用次数: 0

Abstract

Objective: This study investigates the potential targets and mechanisms of Paeoniae Radix Rubra (PRR) in treating Venous Thrombosis (VTE) by employing network pharmacology, bioinformatics analysis, and molecular docking validation.

Methods: Active components of PRR were identified via TCMSP. VTE-related genes were screened from GEO datasets, and WGCNA analyzed key modules. A Protein-Protein Interaction (PPI) network was constructed using Cytoscape, followed by immune infiltration analysis. Core targets were functionally annotated via GO and KEGG pathways. Molecular docking and molecular dynamics simulations validated interactions between PRR components and core targets.

Results: A total of 30 active components of PRR and 21 potential targets for the treatment of VTE were identified. From the PPI network, 10 hub genes were screened. KEGG pathway enrichment analysis demonstrated that the target genes were significantly enriched in pathways, such as the cGMP-PKG signaling pathway, B cell receptor signaling pathway, Th1 and Th2 cell differentiation, and IL-17 signaling pathway. Molecular docking results revealed that MAPK1, NFATC1, and SELP all had good affinity with the screened active components. Among them, MAPK1 and beta-sitosterol exhibited the highest binding energy of -8.73 kcal/mol.

Conclusion: Through this study, it was found that PRR may act on targets, such as MAPK1 and NFATC1, through components like beta-sitosterol and Stigmasterol. Among them, the complex (beta-sitosterol - MAPK1) may be the key active component that plays a role in treating VTE.

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应用网络药理学、生物信息学和分子对接技术研究赤芍治疗静脉血栓形成的机制。

目的：采用网络药理学、生物信息学分析、分子对接验证等方法，探讨芍药根治静脉血栓形成（VTE）的潜在靶点和作用机制。方法：采用TCMSP法鉴定PRR的有效成分。从GEO数据集中筛选vte相关基因，WGCNA分析关键模块。利用Cytoscape构建蛋白-蛋白相互作用（PPI）网络，并进行免疫浸润分析。通过GO和KEGG途径对核心靶点进行功能性标注。分子对接和分子动力学模拟验证了PRR组分与核心靶点之间的相互作用。结果：共鉴定出30种PRR有效成分和21种治疗静脉血栓栓塞的潜在靶点。从PPI网络中筛选出10个枢纽基因。KEGG通路富集分析表明，靶基因在cGMP-PKG信号通路、B细胞受体信号通路、Th1和Th2细胞分化、IL-17信号通路等通路中显著富集。分子对接结果显示，MAPK1、NFATC1和SELP均与筛选的活性成分具有良好的亲和性。其中MAPK1和β -谷甾醇的结合能最高，为-8.73 kcal/mol。结论：通过本研究发现，PRR可能通过β -谷甾醇、豆甾醇等成分作用于MAPK1、NFATC1等靶标。其中，复合物（β -谷甾醇- MAPK1）可能是治疗静脉血栓栓塞的关键活性成分。

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 pharmaceutical design 医学-药学

CiteScore

6.30

自引率

0.00%

发文量

302

审稿时长

2 months

期刊介绍： Current Pharmaceutical Design publishes timely in-depth reviews and research articles from leading pharmaceutical researchers in the field, covering all aspects of current research in rational drug design. Each issue is devoted to a single major therapeutic area guest edited by an acknowledged authority in the field. Each thematic issue of Current Pharmaceutical Design covers all subject areas of major importance to modern drug design including: medicinal chemistry, pharmacology, drug targets and disease mechanism.