Exploring the Mechanism of Lavender in the Treatment of Sleep Disorders Based on Network Pharmacology and Molecular Docking
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维普
万方数据
目的:利用网络药理学和分子对接预测薰衣草治疗睡眠障碍(SD)的主要活性成分、作用靶点及潜在作用机制.方法:检索中国知网(CNKI)、Web of Science(WOS)数据库中关于薰衣草的相关文献,结合TCMSP数据库筛选主要活性成分,利用SwissTargetPrediction和PharmMapper 2个数据库获取活性成分的靶点,再利用Gene-Cards、OMIM、TTD和DrugBank 4个数据库检索疾病基因,并经Venn工具得到两者交集的潜在作用靶点.利用Cy-toscape 3.9.1软件构建"药物-成分-靶点"相互作用网络,利用STRING 11.5数据库筛选置信度≥0.9的靶点,构建PPI网络.利用Enrichr数据库对交集基因进行GO富集分析及KEGG通路分析.利用AutoDockTools 1.5.7软件对活性成分与核心靶点进行分子对接,利用PyMOL 3.8软件进行可视化分析.结果:共获得13个活性成分和192个潜在作用靶点,活性成分为亚油酸乙酯、木犀草素、乙酸芳樟酯、熊果酸及芳樟醇,hub基因为STAT3、MMP9、PTPN11、MAPK1及IL2;作用机制主要涉及神经活性受体-配体相互结合、ERBB2转导、叶酸代谢等通路.活性化合物与目标蛋白的结合力较强.结论:本研究揭示了薰衣草治疗SD具有多成分、多途径、多靶点的作用特点,为薰衣草治疗SD物质基础和作用机制的进一步研究提供了科学依据.
Objective:The research methods of network pharmacology and molecular docking were used to predict the main active ingredients,targets and potential mechanisms of lavender in the treat-ment of sleep disorders(SD).Methods:The main active ingredients of lavender were screened by searching the relevant literature about lavender in the databases of China National Knowledge Infra-structure(CNKI)and Web of Science(WOS)combined with the TCMSP database.Two databases of SwissTargetPrediction and PharmMapper were used to obtain the target of active ingredients,and four databases of GeneCards,OMIM,TTD and DrugBank were used to search for disease genes,and the potential targets of the intersection of the two were obtained by Venn tool.The interaction network of"drug-ingredient-target"was constructed by Cytoscape 3.9.1 software,and the PPI network of protein interaction was constructed by screening targets with confidence≥0.9 using STRING 11.5 database.GO enrichment analysis and KEGG pathway analysis were performed on the intersection genes by us-ing the Enrichr database.Molecular docking of active ingredients and core targets were performed by using AutoDockTools 1.5.7 software,and visual analysis was performed by using PyMOL 3.8 soft-ware.Results:A total of 13 active components and 192 potential targets were obtained.The active com-ponents were ethyl linoleate,luteolin,linalyl acetate,ursolic acid and linalool.The hub genes were STAT3,MMP9,PTPN11,MAPK1 and IL2.The mechanism of action mainly involved neuroactive re-ceptor-ligand binding,ERBB2 transduction,folate metabolism and other pathways.The binding force between the active compounds and the target proteins was strong.Conclusion:This study revealed that lavender has the characteristics of multi-component,multi-pathway and multi-target in the treatment of SD,which provided a scientific basis for the further study of the material basis and mechanism of lavender in the treatment of SD.
维普
万方数据
