| 摘要: |
| 目的：基于网络药理学和分子对接技术分析益气通脉丸防治深静脉血栓的潜在作用机制。方法：应用中药系统药理学数据库与分析平台（Traditional Chinese Medicine Systems Pharmacology，TCMSP）、本草祖鉴（High-throughput Experiment and Reference for Herb Medicine，HERB）、瑞士医疗器械数据库（Swiss Database on Medical Devices，SwissADME）获取并筛选益气通脉丸的活性成分;通过SwissTargetPrediction数据库预测活性成分的作用靶点，构建“药物-活性成分-预测靶点”网络。通过人类基因数据库（The Human Gene Database，GeneCards）、在线人类孟德尔遗传数据库（Online Mendelian Inheritance in Man，OMIM）、药物靶标数据库（Therapeutic Target Database，TTD）提取深静脉血栓疾病靶点，将成分靶点与疾病靶点取交集，获得潜在靶点。通过基因/蛋白质相互作用数据库（Search Tool for the Retrieval of Interacting Genes/Proteins，STRING）及Cytoscape软件构建潜在靶点的蛋白质-蛋白质相互作用（protein-protein interaction，PPI）网络，筛选出益气通脉丸治疗深静脉血栓的关键靶点，再通过注释、可视化和综合发现数据库（Database for Annotation，Visualization and Integrated Discovery，DAVID）对潜在靶点进行基因本体（gene ontology，GO）与京都基因和基因组数据库（Kyoto Encyclopedia of Genes and Genomes，KEGG）富集分析。并通过Autodock软件对主要活性成分及关键靶点进行分子对接。结果：筛选到益气通脉丸活性成分122个，预测到406个药物作用靶点，与疾病靶点取交集后得到潜在作用靶点156个;再通过潜在作用靶点PPI网络筛选到32个关键靶点。GO功能富集到946个条目，其中涉及719个生物过程、93个分子功能和134个细胞组分，KEGG通路富集分析共得到153条相关通路。分子对接显示主要活性成分与关键靶点具有良好的结合活性。结论：益气通脉丸通过多种活性成分作用于核因子κB亚基1（nuclear factor kappa B subunit 1，NFKB1）、肿瘤坏死因子（tumor necrosis factor，TNF）、信号转导和转录激活因子3（signal transducer and activator of transcription 3，STAT3）等关键靶点，调控癌症通路、脂质和动脉粥样硬化、磷脂酰肌醇3激酶/蛋白激酶B （phosphatidylinositol 3-kinase /protein kinase B，PI3K-Akt）信号通路等多条通路，起到防治深静脉血栓的作用。 |
| 关键词: 深静脉血栓 益气通脉丸 网络药理学 分子对接 |
| DOI： |
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| Mechanism of action of Yiqi Tongmai pills in prevention and treatment of deep venous thrombosis：A study based on network pharmacology and molecular docking |
| CHEN Xueting,ZHANG Jianjun,HE Chengyan |
| (Guangdong Second Provincial Traditional Chinese Medicine Hospital (Guangdong Research Institute of Traditional Chinese Medicine Manufacturing Technology)，Guangdong Provincial Key Laboratory of Traditional Chinese Medicine Research and Development，Guangzhou 510095，Guangdong，China;Hubei University of Medicine，Shiyan 442000，Hubei，China) |
| Abstract: |
| Objective：To investigate the potential mechanism of action of Yiqi Tongmai pills in the prevention and treatment of deep venous thrombosis based on network pharmacology and molecular docking.Methods：Traditional Chinese Medicine Systems Pharmacology（TCMSP），High-throughput Experiment and Reference for Herb Medicine（HERS），and Swiss Database on Medical Devices （SwissADME) were used to obtain the active components of Yiqi Tongmai pills，and SwissTargetPrediction database was used to predict the action targets of the active components and establish a drug-active component-predicted target network.The Human Gene Database (GeneCards)，Online Mendelian Inheritance in Man (OMIM)，and Therapeutic Target Database (TTD) were used to obtain the disease targets of deep venous thrombosis，and the targets of components and the disease targets were intersected to obtain potential targets.Search Tool for the Retrieval of Interacting Gene/Proteins (STRING) database and Cytoscape software were used to construct a protein-protein interaction (PPI) network for potential targets and identify the key targets of Yiqi Tongmai pills in the treatment of deep venous thrombosis.Database for Annotation，Visualization and Integrated Discovery (DAVID) was used to perform the gene ontology (GO) functional enrichment analysis and the Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis.Autodock software was used to perform molecular docking between the main active components and the key targets.Results：A total of 122 active components were obtained for Yiqi Tongmai pills，and 406 drug action targets were predicted，which were intersected with the disease targets to obtain 156 potential action targets.The PPI network of the potential targets obtained 32 key targets.The GO functional enrichment analysis obtained 946 terms，involving 719 biological processes，93 molecular functions，and 134 cellular components，and the KEGG pathway enrichment analysis obtained 153 related pathways.Molecular docking showed good binding activities between the main active components and the key targets.Conclusion：Yiqi Tongmai pills exert an effect in the prevention and treatment of deep venous thrombosis through multiple active components by acting on the key targets ［such as nuclear factor kappa B subunit 1(NFкB1)，tumor necrosis factor （TNF），and signal transducer and activator of transcription 3 （STAT3）］ and regulating the key signaling pathways ［such as the cancer pathway，lipid and atherosclerosis，and the phosphatidylinositol 3-kinase /protein kinase B signaling pathway (PI3K-Akt)］. |
| Key words: deep venous thrombosis Yiqi Tongmai pills network pharmacology molecular docking |
