中国中药杂志

2021, v.46(10) 2371-2379

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基于网络药理学-分子对接研究乳香-没药配伍改善类风湿性关节炎的作用机制
Mechanism of Olibanum-Myrrha in treatment of rheumatoid arthritis based on network pharmacology and molecular docking

李佳晌;赵子樟;缪晓冬;宿树兰;尚尔鑫;钱大玮;段金廒;
LI Jia-shang;ZHAO Zi-zhang;MIAO Xiao-dong;SU Shu-lan;SHANG Er-xin;QIAN Da-wei;DUAN Jin-ao;Jiangsu Collaborative Innovation Center of Chinese Medicinal Resources Industrialization,National and Local Collaborative Engineering Center of Chinese Medicinal Resources Industrialization and Formulae Innovative Medicine,Jiangsu Key Laboratory for High Technology Research of Traditional Chinese Medicine Formulae,Nanjing University of Chinese Medicine;

摘要(Abstract):

应用网络药理学方法及分子对接技术,探讨乳香-没药配伍有效成分对应靶基因及治疗类风湿性关节炎(RA)可能的作用机制。基于文献研究并结合相关中药系统药理数据库和文献检索筛选得到乳香-没药主要有效成分,通过SwissTargetPrediction数据库对活性成分进行靶标预测。同时通过DrugBank, GeneCards及Therapeutic Target Database(TTD)数据库收集RA相关靶标,并利用VENNY 2.1取交集靶标在线绘制药物与疾病共同靶标的韦恩图。运用STRING数据库构建蛋白相互作用(PPI)网络图,根据相互关系大小筛选核心靶标。利用Cytoscape 3.6.0软件构建"中药-成分-靶点""中药-成分-靶点-疾病"网络模型和核心靶标相互作用网络模型。运用DAVID 6.8在线数据库对交集靶点进行基因GO功能分析和KEGG通路富集分析,Pathon将其可视化;最后运用AutoDock Vina和Pymol将得到的核心有效成分与核心靶标进行分子对接。结果收集乳香-没药药对中16个活性成分,得到相关潜在靶点320个,RA相关靶点468个,通过韦恩图得到交集靶点62个。主要作用于IL6,TNF,IL1B,MAPK1等多个靶标,涉及TNF信号通路和Toll样受体信号通路以发挥治疗RA作用。该实验基于网络药理学和分子对接方法,对乳香-没药配伍治疗RA可能的靶标和信号通路进行探讨,并对核心靶标与核心活性成分进行分子对接,为乳香-没药配伍作用机制的研究提供了科学依据。
In this paper, network pharmacology method and molecular docking technique were used to investigate the target genes of Olibanum and Myrrha compatibility and the possible mechanism of action in the treatment of rheumatoid arthritis(RA). Our team obtained the main active components of Olibanum-Myrrha based on literatures study, relevant traditional Chinese medicine systematic pharmacological databases and literature retrieval, and made target prediction of the active components through SwissTargetPrediction database. At the same time, RA-related targets were collected through DrugBank, GeneCards and Therapeutic Target Database(TDD) databases; and VENNY 2.1 was use to collect intersection targets to map common targets of drug and disease of Venn diagram online. The team used STRING database to construct PPI protein interaction network diagram, and screen out core targets according to the size of the interaction, and Cytoscape 3.6.0 software was used to construct network models of "traditional Chinese medicine-component-target" "traditional Chinese medicine-component-target-disease" and core target interaction network model. The intersection target was analyzed by using DAVID 6.8 online database for GO function analysis and KEGG pathway enrichment analysis, and Pathon was used to visualization. AutoDock Vina and Pymol were used to connect the core active components with the core targets. Sixteen active components of Olibanum-Myrrha pairs were found and collected in the laboratory, and 320 relevant potential targets, 468 RA-related targets and 62 intersection targets were obtained through the Venn diagram. It mainly acted on multiple targets, such as IL6, TNF, IL1 B and MAPK1, involving TNF signaling pathway and Toll-like receptor signaling pathway in RA treatment. Finally, in this study, possible targets and signaling pathways of Olibanum-Myrrha compatibility therapy for RA were discussed, and molecular docking between core targets and core active components was conducted, which could provide scientific basis for the study on the mechanism of Olibanum-Myrrha compatibility.

关键词(KeyWords): 网络药理学;分子对接;乳香;没药;类风湿性关节炎;机制
network pharmacology;molecular docking;Olibanum;Myrrha;rheumatoid arthritis;mechanism

Abstract:

Keywords:

基金项目(Foundation): 国家自然科学基金项目(30973885);; 教育部优秀人才计划项目(NCET-13-0873);; 江苏省方剂高技术研究重点实验室开放课题(FJGJS-2020-19)

作者(Author): 李佳晌;赵子樟;缪晓冬;宿树兰;尚尔鑫;钱大玮;段金廒;
LI Jia-shang;ZHAO Zi-zhang;MIAO Xiao-dong;SU Shu-lan;SHANG Er-xin;QIAN Da-wei;DUAN Jin-ao;Jiangsu Collaborative Innovation Center of Chinese Medicinal Resources Industrialization,National and Local Collaborative Engineering Center of Chinese Medicinal Resources Industrialization and Formulae Innovative Medicine,Jiangsu Key Laboratory for High Technology Research of Traditional Chinese Medicine Formulae,Nanjing University of Chinese Medicine;

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DOI: 10.19540/j.cnki.cjcmm.20201126.401

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