Wang Shuxiao, Zhao Yan, Hu Xingang
Internal Encephalopathy of Traditonal Chinese Medicine, Beijing University of Chinese Medicine Third Affiliated Hospital, Beijing, China.
School of Traditional Chinese Medicine, Beijing University of Chinese Medicine, Beijing, China.
Front Pharmacol. 2023 Aug 21;14:1145532. doi: 10.3389/fphar.2023.1145532. eCollection 2023.
To explore the functional mechanisms of Suanzaoren decoction (SZRD) for treating insomnia using network pharmacology and molecular docking. The active ingredients and corresponding targets of SZRD were obtained from the Traditional Chinese Medicine Systems Pharmacology database, and then, the names of the target proteins were standardized using the UniProt database. The insomnia-related targets were obtained from the GeneCards, DisGeNET, and DrugBank databases. Next, a Venn diagram comprising the drug and disease targets was created, and the intersecting targets were used to draw the active ingredient-target network diagram using Cytoscape software. Next, the STRING database was used to build a protein-protein interaction network, followed by cluster analysis using the MCODE plug-in. The Database for Annotation, Visualization, Integrated Discovery (i.e., DAVID), and the Metascape database were used for Gene Ontology (GO) enrichment and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analyses. AutoDock Vina and Pymol software were used for molecular docking. SZRD contained 138 active ingredients, corresponding to 239 targets. We also identified 2,062 insomnia-related targets, among which, 95 drug and disease targets intersected. The GO analysis identified 490, 62, and 114 genes related to biological processes, cellular components, and molecular functions, respectively. Lipid and atherosclerosis, chemical carcinogen-receptor activation, and neuroactive ligand-receptor interaction were the most common pathways in the KEGG analysis. Molecular docking demonstrated that the primary active components of SZRD for insomnia had good binding capabilities with the core proteins in PPI network. Insomnia treatment with SZRD involves multiple targets and signaling pathways, which may improve insomnia by reducing inflammation, regulating neurotransmitters.
运用网络药理学和分子对接技术探讨酸枣仁汤治疗失眠的作用机制。从中药系统药理学数据库获取酸枣仁汤的活性成分及相应靶点，然后使用UniProt数据库对靶蛋白名称进行标准化。从GeneCards、DisGeNET和DrugBank数据库获取失眠相关靶点。接下来，绘制包含药物和疾病靶点的维恩图，并使用Cytoscape软件利用相交靶点绘制活性成分 - 靶点网络图。接着，使用STRING数据库构建蛋白质 - 蛋白质相互作用网络，随后使用MCODE插件进行聚类分析。利用注释、可视化与整合发现数据库（即DAVID）和Metascape数据库进行基因本体（GO）富集分析和京都基因与基因组百科全书（KEGG）通路分析。使用AutoDock Vina和Pymol软件进行分子对接。酸枣仁汤含有138种活性成分，对应239个靶点。我们还鉴定出2062个失眠相关靶点，其中95个为药物和疾病的相交靶点。GO分析分别鉴定出490、62和114个与生物过程、细胞成分和分子功能相关的基因。脂质与动脉粥样硬化、化学致癌物 - 受体激活以及神经活性配体 - 受体相互作用是KEGG分析中最常见的通路。分子对接表明，酸枣仁汤治疗失眠的主要活性成分与PPI网络中的核心蛋白具有良好的结合能力。酸枣仁汤治疗失眠涉及多个靶点和信号通路，可能通过减轻炎症、调节神经递质来改善失眠。
