[1]秦晓慧,罗丹,张力.基于网络药理学及分子对接探讨益气活血方治疗深静脉血栓形成的作用机制[J].西部中医药,2023,36(04):73-79.[doi:10.12174/j.issn.2096-9600.2023.04.17]
　QIN Xiaohui,LUO Dan,ZHANG Li.The Mechanism of Invigorating-Qi Activating-blood Prescription in the Treatment of Deep Vein Thrombosis Based on Network Pharmacology and Molecular Docking[J].Western Journal of Traditional Chinese Medicine,2023,36(04):73-79.[doi:10.12174/j.issn.2096-9600.2023.04.17]
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基于网络药理学及分子对接探讨益气活血方治疗深静脉血栓形成的作用机制
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《西部中医药》[ISSN:2096-9600/CN:62-1204/R]

卷:
36
期数:
2023年04期
页码:
73-79
栏目:
出版日期:
2023-04-15

文章信息/Info

Title:
The Mechanism of Invigorating-Qi Activating-blood Prescription in the Treatment of Deep Vein Thrombosis Based on Network Pharmacology and Molecular Docking
作者:
秦晓慧1, 罗丹1, 张力2
1.广西中医药大学研究生院,广西 南宁 530001
2.广西中医药大学第一附属医院,广西 南宁 530023
Author(s):
QIN Xiaohui1, LUO Dan1, ZHANG Li2
1.Graduate School of Guangxi University of Chinese Medicine, Nanning 530001, China
2.The First Affiliated Hospital of Guangxi University of Chinese Medicine, Nanning 530023, China
关键词:
益气活血方; 深静脉血栓形成; 网络药理学; 分子对接
Keywords:
invigorating- activating-blood prescription; deep vein thrombosis; network pharmacology; molecular docking
分类号:
R285
DOI:
10.12174/j.issn.2096-9600.2023.04.17
文献标志码:
A
摘要:
目的基于网络药理学和分子对接方法，研究益气活血方治疗深静脉血栓形成的作用机制。 方法通过中药系统药理学数据库与分析平台（traditional Chinese medicine systems pharmacology database and analysis platform，TCMSP）、中医药综合数据库（traditional Chinese medicine integrated database，TCMID）、Pubchem和Uniprot数据库收集益气活血方的有效成分并规范出靶点，从GeneCards数据库筛选出深静脉血栓形成（deep vein thrombosis，DVT）的相关靶点，将两组靶点取交集得到药物-疾病共有靶点；利用STRING平台构建蛋白-蛋白互作网络（protein-protein interaction，PPI），通过DAVID数据库进行GO分析和KEGG通路富集分析；运用Cytoscape 3.7.2软件构建药物-成分-靶点-通路网络图；采用autodock vina 1.1.2软件对重要成分和潜在靶点进行分子对接研究。 结果获得益气活血方有效成分155个，潜在作用靶点246个，深静脉血栓形成靶点1977个。益气活血方调治深静脉血栓形成的核心活性成分为槲皮素、β-谷甾醇、异鼠李素、山柰酚等，核心靶点有信号转导及转录激活因子3（signal transduction and activator of transcription 3，STAT3）、丝裂原活化蛋白激酶（mitogen-activated protein kinase，MAPK）、血管内皮生长因子A（vascular endothelial growth factor A，VEGF-A）、白细胞介素6（interleukin-6，IL-6），涉及磷脂酰肌醇3'-激酶-蛋白激酶B［phosphatidylinositol 3'-kinase（PI3K）-Akt，PI3K/Akt］信号通路、丝裂原活化蛋白激酶（mitogen-activated protein kinase，MAPK）信号通路、肿瘤坏死因子（tumor necrosis factor，TNF）信号通路、白细胞介素17（interleukin-17，IL-17）信号通路、缺氧诱导因子1（hypoxia inducible factor-1，HIF-1）信号通路等。分子对接结果显示核心活性成分与核心蛋白的结合活性较好。 结论益气活血方治疗深静脉血栓是多成分、多靶点、多通路相互作用的结果，研究结论为益气活血方的临床应用及实验研究提供基础。
Abstract:
ObjectiveTo explore the mechanism of invigorating-Qi activating-blood prescription (益气活血方) in treating deep venous thrombosis (DVT) based on the methods of network pharmacology and molecular docking. MethodsThe active ingredients of the prescription and the related targets were collected from TCMSP, TCMID, Pubchem and Uniprot databases, DVT related targets were screened from GeneCards, to obtain drug-disease shared targets from the intersections of the targets of the two groups; PPI was constructed by utilizing STRING platform, GO analysis and KEGG pathway enrichment analysis were carried out via DAVID database; network diagram of drug-ingredients-targets-pathway was built by using Cytoscape3.7.2 software; molecular docking of the important ingredients and the potential targets was studied by applying autodock vina 1.1.2 software. ResultsA total of 155 active ingredients of the prescription were yielded, involving 246 potential targets and 1977 DVT - related targets. The core active ingredients of the prescription for regulating DVT were quercetin, β-sitosterol, isorhamnetin and campherol, and the core targets contained STAT3, MAPK, VEGF-A, IL-6, involving PI3K/Akt, MAPK, TNF, IL-17 and HIF-1 signal pathways. The results of molecular docking showed that core active ingredients had a better binding activity to core protein. ConclusionInvigorating-Qi activating-blood prescription in the treatment of DVT is the outcome of many ingredients, targets and pathways interacting, and the conclusion of the study could lay the foundation for clinical application and experimental study on the prescription.

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备注/Memo

备注/Memo:
秦晓慧（1993—），女，硕士学位。研究方向：中医外科学。广西自然科学基金（2020GXNSFAA297139）。
更新日期/Last Update: 2023-04-15