基于网络药理学及分子对接技术探究半夏泻心汤治疗失眠的作用机制

The Mechanism of Action of Banxia Xiexin Decoction in the Treatment of Insomnia Was Explored Based on Network Pharmacology and Molecular Docking Technology

摘要: 基于网络药理学及分子对接技术探究半夏泻心汤治疗失眠的作用机制。方法：通过TCMSP数据库，获取半夏泻心汤中各药物的活性成分及其作用靶点，利用UniProt数据库规范靶点名称。在OMIM、TTD、DrugBank、GeneCards数据库中检索失眠的相关靶点。运用在线Venny作图平台，得到半夏泻心汤治疗失眠的潜在作用靶点。将得到的作用靶点导入String数据库构建PPI网络，将所得蛋白互作信息导入Cytoscape3.9.1进行图像优化及提取核心基因，并构建疾病–药物–成分–靶点网络图。利用Metascape平台分别对交集靶点进行GO富集分析及KEGG通路富集分析。将核心成分及靶点运用Autodock软件进行分子对接验证。结果：得到半夏泻心汤有效成分184个，靶点249个，失眠相关靶点1701个，交集靶点95个，24核心靶点。富集分析得到GO条目1567条，KEGG通路185条，主要涉及神经活性配体–受体相互作用通路、TNF信号通路等。分子对接结果显示，上述活性成分与相关靶点具有较好的结合活性。结论：本研究初步表明了半夏泻心汤可以通过多成分、多靶点、多通路治疗失眠，为临床用药和进一步研究提供了一定参考。

Abstract: To explore the mechanism of Banxia Xiexin Decoction in treating insomnia based on network pharmacology and molecular docking technology. Methods: The active ingredients and their targets in Banxia Xiexin Decoction were obtained by TCMSP database, and the target names were standardized by UniProt database. Relevant targets for insomnia were searched in OMIM, TTD, DrugBank, GeneCards databases. Using online Venny mapping platform, the potential targets of Banxia Xiexin Decoction for insomnia were obtained. The obtained targets were imported into String database to construct PPI network, and the protein interaction information was imported into Cytoscape 3.9.1 for image optimization and core gene extraction, and the disease-drug-component-target network map was constructed. GO enrichment analysis and KEGG pathway enrichment analysis were performed for intersection targets using Metascape platform. The core components and targets were verified by using Autodock software. Results: 184 effective components of Banxia Xiexin Decoction, 249 targets, 1701 insomnia related targets, 95 intersection targets and 24 core targets. Enrichment analysis showed that there were 1567 GO entries and 185 KEGG pathways, which mainly involved the neural active ligand-receptor interaction pathway and TNF signaling pathway. The results of molecular docking showed that the active constituents had good binding activity with related targets. Conclusion: This study preliminically indicates that Banxia Xiexin Decoction can treat insomnia through multi-component, multi-target and multi-pathway, which provides certain reference for clinical medication and further research.