基于网络药理学和分子对接探讨二仙汤治疗高血压的作用机制

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摘要目的采用网络药理学和分子对接探索二仙汤治疗高血压的作用机制。方法利用中药系统药理学数据库与分析平台筛选二仙汤中药物的主要有效成分及作用靶点。通过GeneCards、Drugbank、在线人类孟德尔遗传数据库和Therapeutic target database检索高血压的疾病靶点，采用String数据库构建蛋白质-蛋白质相互作用网络。运用DAVID数据库进行GO分析和KEGG通路富集分析。通过Autodock vina软件进行分子对接验证。结果经筛选得到二仙汤中有效成分，其中淫羊藿23个，仙茅7个，巴戟天20个，当归2个，知母15个，黄柏37个，其作用靶点共218个，高血压疾病靶点1073个，二者交集靶点101个。经分析，二仙汤治疗高血压可能与白细胞介素-6、血管内皮生长因子A、肿瘤坏死因子、丝氨酸-苏氨酸蛋白激酶1等关键靶点有关，涉及的生物过程有细胞凋亡、细胞增殖及对细菌的反应等，主要通路包括Toll样受体信号通路、丝裂原活化蛋白激酶（MAPK）通路、核苷酸结合寡聚结构域样受体信号通路和GnRH通路等。分子对接显示靶点与有效成分具有较高的结合活性。结论二仙汤中可能主要通过槲皮素、木犀草素及山柰酚等有效成分及Toll样受体信号通路、MAPK通路、核苷酸结合寡聚结构域样受体信号通路和GnRH信号通路等发挥调节内皮功能和平滑肌增殖、抑制炎症反应与氧化应激等作用，从而改善血压水平。

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	孟园1
	2 李平1 刘欣1 袁晶1
	2

关键词 ：二仙汤, 高血压, 网络药理学, 分子对接

Abstract：Objevtive To explore the mechanism of Erxian Decoction in the treatment of hypertension based on network pharmacology and molecular docking. Methods Traditional Chinese medicine systems pharmacology database and analysis platform was used to screen the main active ingredients and targets of Erxian Decoction. By means of GeneCards, Drugbank, on-line Mendelian inheritance in man, and Therapeutic target database, the targets of hypertension were collected. String online database was used to build proteinprotein interaction network. DAVID database was used to perform GO function enrichment analysis and KEGG pathway enrichment analysis. Autodock vina software was used to conduct molecular docking between targets and active ingredients. Results The effective components of Erxian Decoction were screened out, there were 23 effective components in Herba Epimedii, seven effective components in Rhizoma Curculigins, 20 effective components in Radix Morindae Officinalis, two effective components in Radix Angelicae Sinensis, 15 effective components in Rhizoma Anemarrhenae, 37 effective components in Cortex Phellodendri, and there were 218 action targets in total, 1073 hypertensive disease targets and 101 intersection targets. Through analysis, treatment of hypertension with Erxian Decoction might be related to key targets, such as interleukin-6, vascular endothelial growth factor A, tumor necrosis factor, serine/threonine-protein kinases 1, etc., and the biological pathways included apoptosis and proliferation, responsed to bacterium, etc., pathways mainly included Toll-like receptor signaling pathway, mitogen-activated protein kinase (MAPK) pathway, nucleotide binding oligomerization domain-like receptor signaling pathway, GnRH signaling pathway, etc. The results of molecular docking showed that ingredients in Erxian Decoction had high binding activities with the abovekey targets. Conclusion Erxian Decoction may mainly play a role in regulating endothelial function, smooth muscle cells proliferation, inhibiting inflammatory reactions and oxidative stress, etc., thereby reducing blood pressure levels through quercetin, luteolin, kaempferol and Toll-like receptor signaling pathway, MAPK pathway, nucleotide binding oligomerization domain-like receptor signaling pathway, and GnRH signaling pathway, etc.

Key words： Erxian Decoction Hypertension Network pharmacology Molecular docking

基金资助:国家自然科学基金资助项目（81803905）；
北京中医药大学青年教师项目（2017-JYB-JS-118）。

通讯作者: 刘欣（1986-），女，博士；研究方向：中西医结合心血管病。

作者简介: 孟园（1992-），女，北京中医药大学第三附属医院2018级中医内科学专业在读硕士研究生；研究方向：中医内科心血管病。

引用本文:

孟园1,2 李平1 刘欣1 袁晶1,2. 基于网络药理学和分子对接探讨二仙汤治疗高血压的作用机制[J]. 中国医药导报, 2021, 18(22): 12-16,27.
MENG Yuan1,2 LI Ping1 LIU Xin1 YUAN Jing1,2. Mechanism of Erxian Decoction in the treatment of hypertension based on network pharmacology and molecular docking. 中国医药导报, 2021, 18(22): 12-16,27.

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https://www.yiyaodaobao.com.cn/CN/ 或 https://www.yiyaodaobao.com.cn/CN/Y2021/V18/I22/12

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