摘要
目的收集黄芩素的主要活性成分、靶标,探讨其与新型冠状病毒肺炎(novel coronavirus pneumonia)之间的联系以及潜在靶点的治疗机制。方法检索Pubchem获得黄芩素(BaicaleinCAS:491-67-8)2D、3D结构,在通过Pharmmapper网站来获得化合物预测靶点,并通过SEA Search Server获得种属特征为人的靶点。在Genecards和OMIM获得新型冠状病毒肺炎的相关基因,之后利用Draw Venny Diagram在线程序将黄芩素单体靶点与疾病共同靶点,借助Cytoscape(3.7.2)软件,构建"药物-疾病-靶点"的可视化网络图。利用Cytoscape插件Bisogenet,以黄芩素-新型冠状病毒肺炎交集基因构建PPI网络,利用CytoNCA插件,进行网络拓扑分析和核心网络构建,对核心网络基因进行GO和KEGG分析。结果通过筛选,共获得黄芩素的有效靶基因358个,黄芩素-新型冠状病毒的共同靶点23个,获得PPI核心网络基因80个;获得1648条GO生物学过程,包括DNA代谢过程的正调控、细胞内受体信号通路、转化生长因子β受体信号通路、凋亡信号通路的调节、RNA聚合酶Ⅱ转录因子结合及115条KEGG相关信号通路,涉及细胞周期通路、病毒致癌通路、乙型肝炎通路、丙型肝炎通路、PI3K-Akt通路、泛素介导的蛋白水解等。结论黄芩素对新型冠状病毒肺炎的作用具有多靶点的特点,亦可以通过多种途径实现对新型冠状病毒肺炎发生发展过程的调控,为后续实验提供思路和依据。
Objective To collect the main active ingredients and targets of baicalein,and to explore the relationship between their targets and Novel coronavirus pneumonia and the treatment mechanism of potential unknown targets.Methods The 2D and 3D structures of baicalein(CAS:491-67-8)were obtained by searching Pubchem.The predicted target of baicalein was obtained through the Pharmapper website,and the species specific target was obtained by SEA search server.The novel coronavirus pneumonia related genes were obtained in Genecards and OMIM.The Draw Venny Diagram online program was used to establish the visualized network map of“drug-disease-target”with baicalein monomer target and disease common target and Cytoscape(3.7.2)software.The novel coronavirus pneumonia gene was constructed by using Cytoscape plug-in Bisogenet,and PPI network was constructed by using the baicalein new coronavirus pneumonia gene.The CytoNCA topology was used to analyze the network topology and construct the core network.The core network genes were analyzed by GO and KEGG.Results Through screening,a total of 358 effective target genes of baicalein,23 common targets of baicalein-Novel coronavirus,and 80 genes of PPI core network were obtained.The total of 1648 GO biological processes including DNA metabolism,positive regulation,intracellular receptor signaling pathway,transforming growth factor beta receptor signaling pathway,regulation of apoptotic signaling pathway,RNA polymeraseⅡtranscription factor binding,and 115 KEGG-related signaling pathways involving cell cycle pathways,viral oncogenic pathways,Hepatitis B pathway,Hepatitis C pathway,PI3K-Akt pathway,and ubiquitin-mediated proteolysis etc.Conclusion The effect of baicalein on novel coronavirus pneumonia reflects the characteristics of multiple targets,and it can also regulate the occurrence and development of new coronavirus pneumonia through various channels,providing ideas and basis for subsequent experiments.
作者
方堃
徐政杰
姜苏晓
毛春花
段丽娟
FANG Kun;XU Zhengjie;JIANG Suxiao;MAO Chunhua;DUAN Lijuan(Surgical Department,Yinchuan Meternal and Child Care Hospital,Yinchuan750001,China)
出处
《宁夏医科大学学报》
2020年第7期726-731,共6页
Journal of Ningxia Medical University
基金
宁夏回族自治区新冠肺炎疫情防控专项重点研发课题(2020XGFY0013)。
关键词
网络药理学
黄芩素
新型冠状病毒肺炎
机制
network pharmacology
baicalein
novel coronavirus pneumonia
mechanism
