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    基于网络药理学和分子对接技术探讨白芍治疗系统性红斑狼疮脑病的有效成分及作用机制

    Exploration of active component and action mechanism of Paeoniae Radix Alba for the treatment of neuropsychiatric systemic lupus erythematosus based on network pharmacology and molecular docking technology

      摘要
    • 摘要:
      目的 采用网络药理学和分子对接的研究方法，探究白芍治疗系统性红斑狼疮脑病(NPSLE)的有效成分及作用机制。
      方法 利用中药系统药理学数据库与分析平台(TCMSP)筛选白芍生物活性成分及潜在靶点；运用Genecards数据库收集NPSLE的疾病靶点；利用在线韦恩图绘制平台Venny2.1得到二者共同的靶点，将共同靶点导入STRING数据库构建蛋白质相互作用网络，并利用Cytoscape3.8.0进行可视化处理；通过Metascape在线软件对靶点进行基因本体(Gene Ontology，GO)分析、京都基因与基因组百科全书(Kyoto Encylopaedia of Genes and Genomes，KEGG)通路富集分析，探究相关的生物过程与信号通路；应用Cytoscape3.8.0构建“成分—靶点—通路”网络；最后通过AutoDock软件对药物的主要活性成分及核心作用靶点进行分子对接验证。
      结果 共获得白芍的13个化学成分、70个潜在作用靶点和740个NPSLE相关作用靶点，其中白芍与NPSLE共同作用靶点有31个；PPI网络显示处于核心地位的靶点为白细胞介素(IL)-6、肿瘤坏死因子(TNF)、CASP3等，KEGG通路富集分析筛选得到83条与白芍治疗NPSLE相关通路，主要作用于IL-17信号通路、TNF信号通路、流体剪切应力和动脉粥样硬化、细胞凋亡、雌激素信号通路等。分子对接结果显示，主要活性成分能够分别与代表性的靶点结合并展现出较好的亲和力。
      结论 白芍对通过“多成分—多靶点—多途径”的特点与优势作用于NPSLE，为中医药治疗NPSLE的临床应用奠定了基础。

       

      Abstract:
      Objective To explore the active component and action mechanism of Paeoniae Radix Alba for the treatment of neuropsychiatric systemic lupus erythematosus (NPSLE) through network pharmacology and molecular docking technology.
      Methods The Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP) was used to screen the bioactive components and potential targets of Paeoniae Radix Alba.The Genecards database was applied to collect disease targets of NPSLE.The online Venny2.1 diagram drawing platform was employed to obtain the common targets between the above two, which were imported into the STRING database to construct a protein interaction network, and Cytoscape3.8.0 was used to carry out visualization processing.By using online Metascape software, Gene Ontology (GO) analysis and Kyoto Encyclopaedia of Genes and Genomes (KEGG) pathway enrichment analysis were carried out on targets to explore relevant biological processes and signaling pathways.Cytoscape3.8.0 was applied to construct a "component target pathway" network.Finally, the main active components and core action targets of the drug were verified by molecular docking technology.
      Results A total of 13 chemical components, 70 potential action targets, and 740 NPSLE-related action targets of Paeoniae Radix Alba were obtained, among which there were 31 co-acting targets of Paeoniae Radix Alba and NPSLE.The PPI network showed that the core targets were interleukin (IL) -6, tumor necrosis factor (TNF), CASP3, and so on.The results of KEGG analysis showed that 83 pathways related to the treatment of NPSLE by Paeoniae Radix Alba were obtained, which mainly affected the IL-17 signaling pathway, TNF signaling pathway, fluid shear stress and atherosclerosis, apoptosis, estrogen signaling pathway, and so on.The results of molecular docking showed that the main active components were able to bind to representative targets and showed good affinity.
      Conclusions Paeoniae Radix Alba can target on NPSLE with the characteristics and advantages of "multi-components, multi-targets and multi-pathways", which provides a basis for the clinical application of traditional Chinese medicine in the treatment of NPSLE.

       

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