ZHANG Liman. Mechanism of Radix Bupleuri-Cassia Twig in the Treatment of Acute Ischemic Stroke Based on Internet Pharmacology and Molecular Docking Technology[J]. 2021,21(12):1456-1463.
ZHANG Liman. Mechanism of Radix Bupleuri-Cassia Twig in the Treatment of Acute Ischemic Stroke Based on Internet Pharmacology and Molecular Docking Technology[J]. 2021,21(12):1456-1463. DOI: 10.14009/j.issn.1672-2124.2021.12.009.
基于网络药理学和分子对接技术探讨柴胡-桂枝治疗急性缺血性脑卒中的作用机制
摘要
目的:应用网络药理学方法
探讨柴胡-桂枝治疗急性缺血性脑卒中的核心成分、关键靶点、生物学功能及信号通路
并通过分子对接技术初步验证。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)获取柴胡-桂枝活性成分
经Uniprot数据库转换为人源基因。通过人类孟德尔遗传综合数据库(online mendelian inheritance in man
biological functions and signal pathways of radix bupleuri-cassia twig in the treatment of acute ischemic stroke by using the network pharmacology method
and to verify the effect of the method by molecular docking technology. METHODS: The active components from radix bupleuri and Cassia twig were obtained by raditional Chinese medicine systems pharmacology database and analysis platform( TCMSP) and converted into human genes by Uniprot database. The disease genes of acute ischemic stroke were obtained by OMIM and Genecards database. The common genes of drugs and diseases were screened
the“active components-disease targets ” network was constructed by Cytoscape software
and protein interaction analysis and enrichment analysis of the intersecting genes were performed by STRING database and Metascape database
respectively. Molecular docking was verified by Auto Dock software and docking results were drawn by PyMol software.RESULTS: A total of 19 active components and 150 targets of radix bupleuri-cassia twig in the treatment of acute ischemic stroke were obtained. Quercetin and kaempferol were selected as the core active components
AKT1
IL-6
VEGFA
TNF
TP53 and CASP3 were the core target genes. Enrichment analysis showed that the anti-acute ischemic stroke targets of radix bupleuri and Cassia twig were significantly enriched in cancer pathway
AGE-RAGE pathway
hepatitis C pathway and HIF-1 signaling pathway. The results of molecular docking showed that there was strong binding activity between the core active components and the core targets of radix bupleuri-cassia twig
and quercetin had the strongest binding activity with TNF protein. CONCLUSIONS: The active components of radix bupleuri-cassia twig play a role in the treatment of acute ischemic stroke by affecting the biological processes such as inflammatory response