中国中药杂志

2021, v.46(20) 5341-5350

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基于网络药理学和分子对接技术探讨金芪降糖片保护胰岛β细胞的作用机制
Mechanism of Jinqi Jiangtang Tablets in treatment of pancreatic β cell dysfunction based on network pharmacology and molecular docking technology

黄明月;王真真;龙江兰;杨欣妤;张毅;鄢丹;
HUANG Ming-yue;WANG Zhen-zhen;LONG Jiang-lan;YANG Xin-yu;ZHANG Yi;YAN Dan;School of Pharmacy, Chengdu University of Traditional Chinese Medicine;Beijing Friendship Hospital, Capital Medical University;Beijing Key Laboratory of Bio-Characteristic Profiling for Evaluation of Rational Drug Use, Beijing Shijitan Hospital, Capital Medical University;Chongqing Institute for Food and Drug Control;

摘要(Abstract):

基于网络药理学方法和分子对接技术研究金芪降糖片对胰岛β细胞的改善作用及潜在机制。通过TCMSP平台检索获取金芪降糖片中3味药的有效化学成分以及各化合物潜在作用靶点,利用UniProt数据库转换为gene symbol,与GeneCards和CTD数据库中与胰岛β细胞功能相关的靶标取交集,将药物、有效成分、共同靶标导入Cytoscape 3.8.2绘制"药物-成分-靶点"网络,利用软件分析功能得到主要药效成分及靶点。将药物作用靶点与胰岛β细胞功能相关靶点分别导入STRING平台中构建蛋白-蛋白相互作用(PPI)网络,利用Cytoscape 3.8.2软件中Merge插件合并2个蛋白互作网络,并利用CytoNCA插件分析获取关键靶标。将"药物-成分-靶点"网络中所得核心靶点与蛋白互作网络中Merge所得核心靶点导入DAVID数据库进行GO分析和KEGG富集分析。最后利用AutoDock软件实现核心成分与关键靶点分子对接,并用Pymol软件绘制分子对接模式图。结果显示,与金芪降糖片相关有效成分共有371个,203个靶点。与胰岛β细胞受损相关靶点共2 523个,其中共同靶点136个,Cytoscape分析得到PTGS2、PTGS1、NOS2、ESR1、RXRA等关键靶点,槲皮素、山柰酚、木犀草素、β-胡萝卜素、β-谷甾醇等核心成分。KEGG富集分析主要涉及凋亡、炎症等信号通路。分子对接结果显示主要活性成分与靶点均能自发结合。该研究初步揭示了金芪降糖片通过多成分、多靶点、多通路改善胰岛β细胞受损的作用机制,为金芪降糖片的临床应用及改善胰岛β细胞受损提供科学依据和研究思路。
The present study investigated the therapeutic efficacy and potential mechanism of Jinqi Jiangtang Tablets(JQJT) on pancreatic β cell dysfunction based on network pharmacology and molecular docking technology. TCMSP platform was used to retrieve the chemical components and targets of the three Chinese herbal medicines of JQJT. The genes were converted to gene symbol by the UniProt, and its intersection with targets related to pancreatic β cell function in GeneCards and CTD databases was obtained. The drugs, active components and common targets were imported into Cytoscape 3.8.2 to plot the drug-component-target network. The main effective components and targets were obtained by software analysis. The drug targets and targets related to pancreatic β cell function were imported separately into the STRING platform for the construction of protein-protein interaction(PPI) networks. The two PPI networks were merged by Cytoscape 3.8.2 and the key targets were obtained by plug-in CytoNCA. The targets obtained from drug-component-target network and PPI networks were imported into DAVID for GO analysis and KEGG enrichment analysis. AutoDock was used to carry out molecular docking of main active components and core targets and Pymol was used to plot the molecular docking diagram. The results showed that there were 371 active components and 203 targets related to JQJT and 2 523 targets related to pancreatic β cell damage, covering 136 common targets. The results revealed core targets(such as PTGS2, PTGS1, NOS2, ESR1 and RXRA) and effective key components(such as quercetin, kaempferol, luteolin, β-carotene and β-sitosterol). KEGG enrichment analysis indicated that apoptosis, inflammation, and other signaling pathways were mainly involved. Molecular docking results showed that the main active components could spontaneously bind to the targets. This study preliminarily revealed the mechanism of JQJT in improving pancreatic β cell damage through multi-component, multi-target and multi-pathway, and provided a theoretical basis for JQJT in the treatment of pancreatic β cell dysfunction.

关键词(KeyWords): 金芪降糖片;胰岛β细胞功能;网络药理学;分子对接;作用机制
Jinqi Jiangtang Tablets;pancreatic β cell function;network pharmacology;molecular docking;mechanism of action

Abstract:

Keywords:

基金项目(Foundation): 国家“重大新药创制”科技重大专项(2017ZX09301-040);; 国家自然科学基金重点项目(82130112);国家自然科学基金青年基金项目(82004011);; 临床合理用药生物特征谱学评价北京市重点实验室开放课题(2019-KF15)

作者(Author): 黄明月;王真真;龙江兰;杨欣妤;张毅;鄢丹;
HUANG Ming-yue;WANG Zhen-zhen;LONG Jiang-lan;YANG Xin-yu;ZHANG Yi;YAN Dan;School of Pharmacy, Chengdu University of Traditional Chinese Medicine;Beijing Friendship Hospital, Capital Medical University;Beijing Key Laboratory of Bio-Characteristic Profiling for Evaluation of Rational Drug Use, Beijing Shijitan Hospital, Capital Medical University;Chongqing Institute for Food and Drug Control;

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