王 康,孟 泳,王玉洁,季绍威,邓泽坤.苍耳子治疗过敏性鼻炎的分子机制研究[J].转化医学杂志,2021,10(5):330-334
苍耳子治疗过敏性鼻炎的分子机制研究
Exploration of molecular mechanism for Xanthium in the treatment of allergic rhinitis
  
DOI:
中文关键词:  网络药理学  分子对接  过敏性鼻炎  苍耳子  分子机制
英文关键词:Network pharmacology  Molecular docking  Allergic rhinitis  Fructus xanthii  Molecular mechanisms
基金项目:河南省教育厅科学技术研究重点项目资助计划(19A320026);河南省中医管理局国家中医临床研究基地科研专项支持项目( 2018JDZX027);河南省中医药科学研究专项课题(2019ZY2064)
作者单位
王 康 河南中医药大学第二临床医学院 
孟 泳 南省中医院肺病科 
王玉洁 河南中医药大学第二临床医学院 
季绍威 河南中医药大学第二临床医学院 
邓泽坤 河南中医药大学第二临床医学院 
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中文摘要:
      目的 运用网络药理学和分子对接的方法研究苍耳子治疗过敏性鼻炎的分子机制。 方法 利用中药系统药理学数据库与分析平台(traditional Chinese medicine systems pharmacology database and analysis platform, TCMSP)数据库查找苍耳子的有效成分及相关靶点,运用Uniprot数据库对靶点进行人类基因名称标注并规范化处理。通过在线人类孟德尔遗传数据库(online mendelian inheritance in man, OMIM)及GeneCards数据库查找过敏性鼻炎的疾病靶点。找出药物与疾病的共同蛋白靶点。运用Cytoscape(V3.7.0)构建“成分-靶点”网络,找出苍耳子的主要活性成分。通过String数据库对共同靶点进行PPI分析,找出关键靶点蛋白。借助 R包(ClusterProfiler)对共同蛋白靶点进行基因本体(gene ontology, GO)功能富集和(kyoto encyclopedia of genes and genomes, KEGG)通路富集分析。通过iGemdock及AutoDock Tools 软件对筛选出的主要活性成分与关键蛋白靶点的最优结合模式进行分子对接。 结果 筛选出苍耳子有效成分7个,治疗疾病的潜在靶点15个。分子对接显示Cleomiscosin A与关键靶点TP53、CASP3、ESR1、MYC、PGR都能较好结合,可能为苍耳子发挥作用最主要的物质。通过GO富集和KEGG富集发现,苍耳子可能通过甲状腺激素信号通路、p53信号通路及PI3K-Akt信号通路来达到调节上皮细胞及控制神经胶质细胞的凋亡,从而达到治疗过敏性鼻炎的作用。 结论 本研究显示了苍耳子可能通过对T细胞和上皮细胞的调控来达到治疗过敏性鼻炎的目的,也为后期实验验证提供了理论依据。
英文摘要:
      Objective To study the molecular mechanism of Xanthium in the treatment of allergic rhinit via network pharmacology and molecular docking. Methods TCMSP database was used to find the active components and related targets of Xanthium, and Uniprot database was used to label and unify the targets. The disease related genes of allergic rhinitis were identified through OMIM, DisGeNET and GeneCards databases. The overlapped genes were selected. The component-target network was constructed by Cytoscape(V3.7.0)to find out the main active components of Xanthium. PPI analysis was conducted on common targets using String database to find out key target proteins. ClusterProfiler R package was used to do GO functional enrichment and KEGG pathway enrichment analysis for common protein targets. The software iGemdock and AutoDockTools were used to conduct molecular docking for the optimal binding mode between the main screened active components and the key protein targets. Results 7 active components of Xanthium and 15 potential therapeutic targets were selected. Molecular docking shows that Cleomiscosin A can well bind to key targets TP53, CASP3, ESR1, MYC and PGR5, which may be the most important substance for Xanthium. Through GO enrichment and KEGG enrichment, it was found that Xanthus may regulate epithelial cells and control glial cell apoptosis through thyroid hormone signaling pathway, p53 signaling pathway and PI3K-Akt signaling pathway, thus achieving the effect of treating allergic rhinitis. Conclusion This study shows that Xanthium may regulate T cells and epithelial cells to achieve the purpose of treating allergic rhinitis, and also provides a theoretical basis for later experimental verification.
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