摘要
目的基于网络药理学和分子对接技术预测当归补血汤抗心肌缺血再灌注损伤和缺血性卒中“异病同治”的作用机制。方法检索TCMSP和文献资料,筛选当归补血汤活性成分和靶点;使用OMIM、GeneCards数据库检索心肌缺血再灌注损伤和缺血性卒中对应靶点;利用韦恩图获取当归补血汤与疾病的交集靶点,通过Cytoscape 3.7.1软件和STRING数据库构建“中药-成分-疾病共同靶点”网络和PPI网络;借助DAVID数据库进行GO功能富集和KEGG通路富集分析,结合Bio GPS数据库获取关键靶点组织分布信息;运用分子对接技术进行验证。结果获取当归补血汤活性成分21个,有效靶点181个,与疾病交集靶点93个。其核心成分有槲皮素、山柰酚、β-谷甾醇、芒柄花黄素、异鼠李素,关键靶点为AKT1、TNF、IL6、IL-1β、VEGFA。富集结果显示,主要作用通路为流体剪切力与动脉粥样硬化、脂质与动脉硬化、糖尿病并发症中的AGE-RAGE信号通路,核心靶点大多分布于髓细胞、树突状细胞、平滑肌、前列腺、甲状腺等组织。分子对接验证结果显示,芒柄花黄素与IL-1β结合效果较好,槲皮素分别与IL-1β和TNF紧密结合,异鼠李素与IL-1β结合效果较优。结论当归补血汤通过血流动力学、脂质代谢、炎症反应、氧化应激、免疫反应、细胞凋亡等多个环节抗心肌缺血再灌注损伤和缺血性卒中,发挥“异病同治”的作用。
Objective To predict the mechanism of Danggui Buxue Decoction for anti-myocardial ischemia-reperfusion injury and"treating different diseases with the same method"in ischemic stroke based on network pharmacology and molecular docking.Methods The active components and targets of Danggui Buxue Decoction were screened by retrieving the database of TCMSP and literature;the corresponding targets of myocardial ischemia-reperfusion injury and ischemic stroke were found by OMIM and GeneCards database;the intersection targets of Danggui Buxue Decoction and disease were obtained by using Venny diagram,and the common target network and protein-protein interaction network were constructed by Cytoscape 3.7.1 software and STRING database.The GO and KEGG pathways were enriched by David Database,and the Bio GPS database was used to obtain the tissue distribution information of the key targets.The molecular docking technology was used to verify the results.Results There were 21 active components in Danggui Buxue Decoction,181 effective targets and 93 cross targets with diseases.The key components were quercetin,Kaempferol,β-sitosterol,formononetin and isorhamnetin.The key targets were AKT1,TNF,IL6,IL-1βand VEGFA.The enrichment results showed that the main action pathways were fluid shear force and arteriosclerosis,lipid and arteriosclerosis,AGE-RAGE signal pathway in diabetic complications,and the core targets were mainly located in the medullary cells,dendritic cell,smooth muscle,prostate,thyroid and other tissues.The results of molecular docking showed that quercetin had the best binding effect to IL-1β,while isorhamnetin had the best binding effect to IL-1β.Conclusion Danggui Buxue Decoction is against myocardial ischemia-reperfusion injury and ischemic stroke through hemodynamics,lipid metabolism,inflammatory reaction,oxidative stress,immune reaction and cell apoptosis,plays the role of"treating different diseases with the same method".
作者
崔健昆
黄喜春
牛泽基
邵彦祺
梅远婷
杨一言
王岩
Cui Jiankun;Huang Xichun;Niu Zeji;Shao Yanqi;Mei Yuanting;Yang Yiyan;Wang Yan(Department of Cardiology,the First Affiliated Hospital of Heilongjiang University of Chinese Medicine,Harbin 150040,China;Graduate School of Heilongjiang University of Chinese Medicine,Harbin 150040,China)
出处
《国际中医中药杂志》
2023年第5期612-619,共8页
International Journal of Traditional Chinese Medicine
基金
黑龙江省自然科学基金项目(H2017059)
黑龙江省卫生健康委科研课题(20210303010351)。
关键词
当归补血汤
心肌再灌注损伤
缺血性卒中
网络药理学
分子对接模拟
Dang Gui Bu Xue Tang
Myocardial reperfusion injury
Ischemic stroke
Network pharmacology
Molecular docking simulation
