基于网络药理学和分子对接技术揭示血府逐瘀口服液抗血栓的活性成分和作用机制

doi:10.3976/j.issn.1002-4026.20230130

山东科学 ›› 2024, Vol. 37 ›› Issue (4): 26-33.doi: 10.3976/j.issn.1002-4026.20230130

基于网络药理学和分子对接技术揭示血府逐瘀口服液抗血栓的活性成分和作用机制

林圣华^1a(), 薛畅², 马宏林^1a, 范伟^1a, 沈川琳^1a, 陈佳瑜^1a, 孙博通^1b, 杜兴硕^1a, 展文^1a, 李晓彬^1a, 张姗姗^1a, 靳梦^1a, 何秋霞^1a^,^1b^,^*()

1.齐鲁工业大学(山东省科学院) a.山东省科学院生物研究所山东省人类疾病斑马鱼模型与药物筛选工程技术研究中心;b.中试基地技术服务平台,山东济南 250014
2.西交利物浦大学生物科学系,江苏苏州 215028

收稿日期:2023-09-07 出版日期:2024-08-20 发布日期:2024-08-05
通信作者: 何秋霞 E-mail:linshenghua1105@163.com;heqx@sdas.org
作者简介:林圣华(1997—),硕士研究生,研究方向为药物筛选。E-mail:linshenghua1105@163.com
基金资助:
山东省重点研发计划(2022CXGC20515)

Study of the active components and mechanism of action of antithrombotic Xuefuzhuyu oral liquid based on network pharmacology and molecular docking technology

LIN Shenghua^1a(), XUE Chang², MA honglin^1a, FAN Wei^1a, SHEN Chuanlin^1a, CHEN Jiayu^1a, SUN Botong^1b, DU Xingshuo^1a, ZHAN Wen^1a, LI Xiaobin^1a, ZHANG Shanshan^1a, JIN Meng^1a, HE Qiuxia^1a^,^1b^,^*()

1. a.Engineering Research Center of Zebrafish Model for Human Diseases and Drug Screening of Shandong Province, Biology Institute; b.Science and Technology Service Platform, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250014, China
2. Department of Biological Sciences, Xi’an Jiaotong-Liverpool University, Suzhou 215028, China

Received:2023-09-07 Online:2024-08-20 Published:2024-08-05
Contact: HE Qiuxia E-mail:linshenghua1105@163.com;heqx@sdas.org

摘要/Abstract

摘要：

为揭示血府逐瘀口服液治疗血栓类疾病的机理,挖掘血府逐瘀口服液中抗血栓有效成分。通过TCMSP数据库检索血府逐瘀口服液中的化学成分或成分靶点;利用STRING数据库构建蛋白质-蛋白质相互作用(PPI)网络得到核心靶点;通过Cytoscape构建“成分-靶点”网络图,并进行拓扑分析和对核心靶点进行GO和KEGG富集分析,预测血府逐瘀口服液抗血栓的作用机制;根据Degree值排名将关键的成分和作用靶点进行分子对接。通过网络拓扑分析筛选得到81个核心靶点,如TNF、ALB、AKT1等;GO富集分析中生物过程(BP)共304条,分子功能(MF)共72条,细胞组成(CC)共41条,通路富集得到凝血级联反应、TNF等80条信号通路;分子对接结果显示,Sainfuran、Xambioona和7-Methoxy-2-methyl isoflavone与靶点蛋白ESR1、F2、IL-2、KDR、MET、MMP3均有较好的亲和力。该研究为血府逐瘀口服液在抗血栓应用方面提供参考。

关键词: 血府逐瘀口服液, 抗血栓药物, 血栓, 网络药理学, 分子对接, 作用机制

Abstract:

The aim of this study is to reveal the mechanism of Xuefuzhuyu oral liquid in treating thrombotic diseases and to explore its effective antithrombotic active ingredients. The Traditional Chinese Medicine Systems Pharmacology database was used to search for the active ingredients or related components of Xuefuzhuyu oral liquid. A protein-protein interaction network was constructed using the STRING database to obtain the core targets. A “component-target”network diagram was constructured using Cytoscape, which was used to perform topological,GO and KEGG enrichment analyses on core components to predict the antithrombotic mechanism action. Molecular docking was conducted on the key components and action targets according to the degree ranking. 81 core components, such as tumor necrosis factor (TNF), ALB, and AKT1 were obtained via network topology analysis screening.A total of 304 biological processes (BPs), 72 molecular functions, and 41 cell components were analyzed using GO enrichment analysis, and pathway enrichment yielded 80 signaling pathways, such as the coagulation cascade responseand TNF pathway.Molecular docking results showed that Sainfuran, Xambioona, and 7-methoxy-2-methyl isoflavone have good affinity with target proteins ESR1, F2, IL-2, KDR, MET, and MMP3. This study provides a reference for the application of Xuefuzhuyu oral liquid in antithrombotic therapies.

Key words: Xuefuzhuyu oral liquid, antithromboticagent, thrombus, network pharmacology, molecular docking, mechanism of action

中图分类号:

R285

林圣华, 薛畅, 马宏林, 范伟, 沈川琳, 陈佳瑜, 孙博通, 杜兴硕, 展文, 李晓彬, 张姗姗, 靳梦, 何秋霞. 基于网络药理学和分子对接技术揭示血府逐瘀口服液抗血栓的活性成分和作用机制[J]. 山东科学, 2024, 37(4): 26-33.

LIN Shenghua, XUE Chang, MA honglin, FAN Wei, SHEN Chuanlin, CHEN Jiayu, SUN Botong, DU Xingshuo, ZHAN Wen, LI Xiaobin, ZHANG Shanshan, JIN Meng, HE Qiuxia. Study of the active components and mechanism of action of antithrombotic Xuefuzhuyu oral liquid based on network pharmacology and molecular docking technology[J]. Shandong Science, 2024, 37(4): 26-33.

图/表 4

参考文献 35

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活性成分	结合能
活性成分	ESR1	F2	IL2	KDR	MET	MMP3
Sainfuran	-4.80	-5.29	-5.15	-7.25	-5.75	-7.60
Xambioona	-7.58	-7.44	-7.20	-9.54	-8.92	-9.10
7-Methoxy-2-methyl isoflavone	-6.52	-6.27	-7.30	-8.27	-7.14	-7.32

基于网络药理学和分子对接技术揭示血府逐瘀口服液抗血栓的活性成分和作用机制

Study of the active components and mechanism of action of antithrombotic Xuefuzhuyu oral liquid based on network pharmacology and molecular docking technology

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