中国中药杂志

2021, v.46(24) 6474-6483

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基于分子对接和网络药理学的五指毛桃-贯叶金丝桃治疗微血管性心绞痛的机制研究
Mechanism of Ficus hirta-Hypericum perforatum in treatment of microvascular angina based on network pharmacology and molecular docking

赖思佳;王达洋;李天力;蒲凤兰;王显;
LAI Si-jia;WANG Da-yang;LI Tian-li;PU Feng-lan;WANG Xian;Dongzhimen Hospital Affiliated to Beijing University of Chinese Medicine;Beijing University of Chinese Medicine;Cardiovascular Disease Institute of Beijing University of Chinese Medicine;

摘要(Abstract):

通过中医药系统药理学平台(Traditional Chinese Medicine Database and Analysis Platform, TCMSP)和文献获取五指毛桃和贯叶金丝桃的主要成分,用本草组鉴(HERB)平台预测药物相关靶点,并以"microvascular angina""cardiac syndrome X"为关键词,通过GeneCards、OMIM(Online Mendelian Inheritance in Man)、TTD(Therapeutic Target Database)及HERB数据库搜集微血管性心绞痛疾病相关靶点。以STRING平台数据为基础,利用Cytoscape软件构建五指毛桃-贯叶金丝桃药对与微血管性心绞痛共同靶点的蛋白-蛋白相互作用网络。通过Metascape平台分析"药物-成分-靶点"网络及其参与的生物过程及通路。采用AutoDock Vina软件对活性成分与关键靶点进行分子对接。最终通过筛选得到五指毛桃-贯叶金丝桃药对治疗微血管性心绞痛的19个潜在有效成分和71个潜在作用靶点。生物信息学分析发现磷脂酰肌醇3激酶(phosphatidylinositol-3-kinase, PI3K)-蛋白激酶B(protein kinase B,AKT)、白细胞介素17(interleukin-17,IL17)、缺氧诱导因子1(hypoxia-inducible factor 1,HIF-1)等信号通路与五指毛桃-贯叶金丝桃治疗微血管性心绞痛的分子机制相关。分子对接结果显示,五指毛桃-贯叶金丝桃中的β-谷甾醇、木犀草素等成分与丝裂原活化蛋白激酶1(mitogen-associated protein kinase 1,MAPK1)、表皮生长因子受体(epidermal growth factor receptor, EGFR)等靶点的亲和力强。结果表明五指毛桃-贯叶金丝桃可能通过作用于多个靶点,调节PI3K-AKT信号通路、IL17信号通路、HIF-1信号通路等多条信号通路,发挥抗氧化应激、抑制炎症反应、调节血管生成、改善血管内皮功能等作用,为其治疗微血管性心绞痛体内外研究提供参考。
The active ingredients of Ficus hirta and Hypericum perforatum were collected from Traditional Chinese Medicine Database and Analysis Platform(TCMSP) and related papers. The potential targets of these two medicinal herbs were searched from HERB database, and those associated with microvascular angina were screened out from GeneCards, Online Mendelian Inheritance in Man(OMIM), Therapeutic Target Database(TTD), and HERB. Cytoscape was used to construct a protein-protein interaction(PPI) network of the common targets shared by the two herbs and microvascular angina based on the data of String platform. Metascape was employed to identify the involved biological processes and pathways enriched with the common targets. Cytoscape was used to draw the "active ingredient-target-pathway" network. AutoDock Vina was used to dock the core ingredients with the key targets. A total of 19 potential active ingredients and 71 potential targets were identified to be associated with microvascular angina. Bioinformatics analysis showed that phosphatidylinositol-3-kinase/protein kinase B(PI3 K-AKT), interleukin-17(IL17), hypoxia-inducible factor 1(HIF-1) and other signaling pathways were related to the treatment of microvascular angina by F. hirta and H. perforatum. Molecular docking results showed that β-sitosterol, luteolin and other ingredients had strong affinity with multiple targets including mitogen-associated protein kinase 1(MAPK1), epidermal growth factor receptor(EGFR) and so on. These findings indicated that F. hirta and H. perforatum may regulate PI3 K-AKT, IL17, HIF-1 and other signaling pathways by acting on multiple targets to alleviate oxidative stress, inhibit inflammatory response, regulate angiogenesis, and improve vascular endothelium and other functions. This study provides reference for in vitro and in vivo studies of the treatment of microvascular angina.

关键词(KeyWords): 五指毛桃;贯叶金丝桃;微血管性心绞痛;网络药理学;分子对接
Ficus hirta;Hypericum perforatum;microvascular angina;network pharmacology;molecular docking

Abstract:

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基金项目(Foundation): 北京中医药大学重点攻关项目(2020-JYB-ZDGG-113)

作者(Author): 赖思佳;王达洋;李天力;蒲凤兰;王显;
LAI Si-jia;WANG Da-yang;LI Tian-li;PU Feng-lan;WANG Xian;Dongzhimen Hospital Affiliated to Beijing University of Chinese Medicine;Beijing University of Chinese Medicine;Cardiovascular Disease Institute of Beijing University of Chinese Medicine;

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