运用网络药理学、生物信息学和分子对接技术探讨四妙勇安汤治疗动脉粥样硬化的潜在靶点及分子机制

doi:10.3760/cma.j.cn441417-20250208-19009

国际医药卫生导报 ›› 2025, Vol. 31 ›› Issue (19): 3212-3217.DOI: 10.3760/cma.j.cn441417-20250208-19009

运用网络药理学、生物信息学和分子对接技术探讨四妙勇安汤治疗动脉粥样硬化的潜在靶点及分子机制

刘增辉^1,2 赵家兴¹ 周晓慧¹ 李帅谊¹ 殷华宇¹ 况璐² 孙明爽¹ 刘雪辉² 刘淑艳² 刘达彬² 伍绍国² 吴丽美^1,2

¹牡丹江医科大学基础医学院免疫学教研室，牡丹江 157011；²广州市第十二人民医院检验科，广州 510620

收稿日期:2025-02-08 出版日期:2025-10-01 发布日期:2025-10-24
通讯作者: 吴丽美，Email：oldrabbit2007@163.com
基金资助:
广东省自然科学基金（2023A1515010453）；广州市科技计划（2023A03J0976，2023A03J0492，2025A03J3440）；广州市卫生健康科技项目（20231A010042，20251A010040）

Network pharmacology, bioinformatics, and molecular docking revealing the therapeutic mechanisms of Simiao Yong'an decoction against atherosclerosis

Liu Zenghui^1,2, Zhao Jiaxing¹, Zhou Xiaohui¹, Li Shuaiyi¹, Yin Huayu¹, Kuang Lu², Sun Mingshuang¹, Liu Xuehui², Liu Shuyan², Liu Dabin², Wu Shaoguo², Wu Limei^1,2

¹Department of Immunology, School of Basic Medicine, Mudanjiang Medical University, Mudanjiang 157011, China; ²Department of Clinical Laboratory, The Affiliated Guangzhou Twelfth People's Hospital, Guangzhou Medical University, Guangzhou 510620, China

Received:2025-02-08 Online:2025-10-01 Published:2025-10-24
Contact: Wu Limei, Email:oldrabbit2007@163.com
Supported by:
Guangdong Basic and Applied Basic Research Foundation (2023A1515010453); Science and Technology Program of Guangzhou (2023A03J0976, 2023A03J0492, 2025A03J3440); Guangzhou Municipal Health Science and Technology Project (20231A010042, 20251A010040)

摘要/Abstract

摘要：

目的　通过网络药理学、生物信息学和分子对接技术探讨四妙勇安汤治疗动脉粥样硬化的作用机制。方法　借助中药系统药理学数据库分析平台（TCMSP）、SwissTargetPrediction收集四妙勇安汤的活性成分及靶点信息。在人类基因数据库（GeneCards）、药物靶标数据库（TTD）等疾病数据库中检索动脉粥样硬化相关靶点。使用R4.4.1进行基因本体论（GO）和京都基因与基因组百科全书（KEGG）富集分析。运用Cytoscape 3.9.1构建蛋白质-蛋白质相互作用（PPI）网络和拓扑网络模型。AutoDock Vina进行分子对接。引入基因表达综合数据库（GEO）数据集GSE100927和GSE28829识别治疗中可能的核心靶点。结果　共获得108种活性成分，交集基因218个，PPI核心靶基因42个。GO和KEGG获得2 947个术语以及182条通路信息。分子对接结果显示活性成分与核心靶点之间均具有较强的结合能。在药物靶点和数据集中确定了7个枢纽基因。结论　四妙勇安汤可通过多种活性成分和多条信号通路的协同作用，调节关键生物学过程，从而延缓动脉粥样硬化的进展。

关键词:

动脉粥样硬化, 四妙勇安汤, 网络药理学, 分子对接, 生物信息学

Abstract:

Objective　To investigate the mechanism of Simiao Yong'an decoction (SMYAD) in treating atherosclerosis (AS) using network pharmacology, bioinformatics, and molecular docking. Methods　The active components and target information of SMYAD were collected from the Traditional Chinese Medicine System Pharmacology Database and Analysis Platform (TCMSP) and SwissTargetPrediction. AS-related targets were retrieved from disease databases including GeneCards and Therapeutic Target Database (TTD). The GO (Gene Ontology) and KEGG (Kyoto Encyclopedia of Genes and Genomes) enrichment analysis were performed using R4.4.1. The protein-protein interaction (PPI) network and topological network model were constructed using Cytoscape 3.9.1. Molecular docking was conducted using AutoDock Vina. The Gene Expression Omnibus (GEO) datasets GSE100927 and GSE28829 were analyzed to identify the potential core therapeutic targets. Results　A total of 108 active components were obtained, with 218 overlapping targets and 42 core PPI targets. GO and KEGG revealed 2 947 functional terms and 182 signaling pathways. Molecular docking results demonstrated that there was a strong binding energy between the active components and the core targets. Seven hub genes were identified from drug targets and GEO datasets. Conclusion　SMYAD may delay AS progression by regulating key biological processes through the synergistic effects of multiple active components and signaling pathways.

Key words:

Atherosclerosis, Simiao Yong'an , decoction, Network pharmacology, Molecular docking, Bioinformatics

刘增辉赵家兴周晓慧李帅谊殷华宇况璐孙明爽刘雪辉刘淑艳刘达彬伍绍国吴丽美.

运用网络药理学、生物信息学和分子对接技术探讨四妙勇安汤治疗动脉粥样硬化的潜在靶点及分子机制 [J]. 国际医药卫生导报, 2025, 31(19): 3212-3217.

Liu Zenghui, Zhao Jiaxing, Zhou Xiaohui, Li Shuaiyi, Yin Huayu, Kuang Lu, Sun Mingshuang, Liu Xuehui, Liu Shuyan, Liu Dabin, Wu Shaoguo, Wu Limei.

Network pharmacology, bioinformatics, and molecular docking revealing the therapeutic mechanisms of Simiao Yong'an decoction against atherosclerosis [J]. International Medicine and Health Guidance News, 2025, 31(19): 3212-3217.

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运用网络药理学、生物信息学和分子对接技术探讨四妙勇安汤治疗动脉粥样硬化的潜在靶点及分子机制

Network pharmacology, bioinformatics, and molecular docking revealing the therapeutic mechanisms of Simiao Yong'an decoction against atherosclerosis

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