摘要
目的 采用网络药理学方法及分子对接技术分析健神糖浆治疗失眠症的作用机制。方法 借助中药系统药理学数据库和分析平台(Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform,TCMSP)、中医药整合药理学网络计算研究平台(Integrative Pharmacology-based Research Platform of Traditional Chinese Medicine,TCMIP)、中国知网(China National Knowledge Infrastructure,CNKI)检索搜集健神糖浆所含中药的化学成分和潜在作用靶点,借助Genecards数据库和OMIM数据库检索失眠症的人类相关靶点基因。使用Cytoscape 3.8.2软件构建网络图,筛选出核心成分。利用STING数据库制作蛋白质相互作用(protein-protein interaction,PPI)网络图,并使用Cytoscape-Cyto NCA拓扑分析筛选核心靶点基因。基于Metascape数据库进行基因本体(Gene Ontology,GO)和京都基因与基因组百科全书分析(Kyoto Encyclopedia of Genes and Genomes,KEGG),预测可能的信号通路。最后,使用Autodock软件对活性成分和核心靶点进行分子对接验证。结果 从健神糖浆中共获得142种活性成分和602种药物作用靶点。从数据库筛选得到2 365个失眠症相关靶点,两者交集靶点224个。基于PPI网络分析从中找出了前10位的核心靶点。GO和KEGG通路富集显示作用靶点基因在生物学反应过程、突触膜、神经递质受体活性富集显著,神经活性配体-受体的相互作用通路和血液流体剪切应力动脉粥样硬化作用通路关系密切。分子对接结果显示选取的核心成分与核心靶点蛋白结合较紧密。结论 健神糖浆可能通过多成分、多靶点、多途径的协同作用发挥作用,推测其抑制炎症因子、调节神经递质或改善血管内皮组织功能是发挥药效的关键机制。
Objective To analyze the mechanism of Jianshen Syrup in the treatment of insomnia by using network pharmacology methods and molecular docking technology. Methods With the help of Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP), Integrative Pharmacology-based Research Platform of Traditional Chinese Medicine(TCMIP), China CNKI(China National Knowledge Infrastructure, CNKI) searched and collected the chemical components and potential targets of Chinese medicines in Jianshen syrup, and searched for genes related to human insomnia with the help of Genecards database and OMIM database. Use Cytoscape 3.8.2software to construct a network diagram and screen out the core components. Use STING database to make protein-protein interaction(PPI) network diagram, and use Cytoscape-CytoNCA topology analysis to screen core target genes. Gene Ontology(GO) and Kyoto Encyclopedia of Genes and Genomes(KEGG) analysis based on Metascape database to predict possible signal pathways. Finally, Autodock software was used to verify the molecular docking of the active ingredients and core targets. Results A total of 142 active ingredients and 602 drug targets were obtained from Jianshen syrup. 2,365 insomnia-related targets were screened from the database, of which 224 intersected targets. Based on PPI network analysis, the top 10 core targets were found. The enrichment of GO and KEGG pathways shows that target genes are significantly enriched in biological response process, synaptic membrane, neurotransmitter receptor activity, neuroactive ligand-receptor interaction pathway and blood fluid shear stress atherosclerosis. The pathways of similar sclerosis are closely related. The results of molecular docking show that the selected core component binds closely to the core target protein. Conclusion Jianshen syrup may play a role through the synergy of multiple components, multiple targets, and multiple pathways. It is speculated that it inhibits inflammatory factors, modulates neurotransmitters or improves the function of vascular endothelial tissues as the key mechanism for the effectiveness of the drug.
作者
严志强
顾倩雯
YAN Zhi-qiang;GU Qian-wen(Traditional Chinese Medicine Hospital of Kunshan,Jiangsu Province,Kunshan 215300,China)
出处
《中国处方药》
2023年第2期1-7,共7页
Journal of China Prescription Drug
基金
江苏省苏州市科技发展计划-产业技术创新专项项目(SYSD2017185)。
关键词
健神糖浆
失眠
网络药理学
分子对接
Jianshen syrup
Insomnia
Network pharmacology
Molecular docking
