世界中医药
文章摘要
引用本文:向阳,高清华,吕文亮.清肺达原颗粒治疗新型冠状病毒肺炎的潜在物质基础研究[J].世界中医药,2020,(04):.  
清肺达原颗粒治疗新型冠状病毒肺炎的潜在物质基础研究
Study on the Potential Material Basis of Qingfei Dayuan Granules in the Treatment of Coronavirus Disease 2019
投稿时间:2020-03-03  
DOI:10.3969/j.issn.1673-7202.2020.04.007
中文关键词:  清肺达原颗粒  新型冠状病毒肺炎  网络药理学  分子对接  物质基础
English Keywords:Qingfei Dayuan granule  Coronavirus disease 2019  Network pharmacology  Molecular docking  Material basis
基金项目:中国工程院湖北省中成药融合提升为特色的中医药产业发展战略研究项目(5428/1011010301)
作者单位
向阳,高清华,吕文亮 湖北中医药大学,武汉,430065 
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中文摘要:
      目的:探讨清肺达原颗粒治疗新型冠状病毒肺炎的潜在物质基础。方法:在TCMSP数据库检索获取清肺达原颗粒所有中药的性味归经、成分、作用靶标,分析组成中药的共有成分信息,下载分子结构文件;在GeneCard与OMIM数据库检索新型冠状病毒肺炎相关疾病靶标,获取与清肺达原颗粒的共同靶标,利用Cytoscape3.7.0统计软件构建“成分-靶标”网络;将作用靶标导入STRING11.0平台进行蛋白互作分析;通过DAVID平台对靶标进行基因本体及信号通路分析;在PDB数据库检索获取血管紧张素转换酶2及新冠病毒3CL水解酶的晶体结构,借助AutoDockTool、Vina软件与主要活性成分进行分子对接。结果:清肺达原颗粒所含中药的性味归经以“苦”“寒”归肺、脾二经为主;筛选获得中药活性成分182个,作用靶标247个,疾病靶标253个,药物-疾病共有靶标48个;通过蛋白相互作用分析与聚类分析获得蛋白互作网络及3个核心网络;通过基因本体富集获得生物过程338条,靶标数量排列前5的分别是:RNA聚合酶II启动子转录的正调控、药物反应、炎性反应、凋亡过程、凋亡过程的负调控;获得细胞定位33条,靶标数量排列前5的分别是:胞质、细胞核、细胞质、细胞外空间、核质;涉及分子功能56条,靶标数量排列前5的分别是:蛋白质结合、相同蛋白结合、酶结合、蛋白质均聚活性、细胞因子活性;通过KEGG富集获得P≦0.05的信号通路115条,主要涉及肿瘤坏死因子信号通路、Toll样受体信号通路、HIF-1信号通路、NOD样受体信号通路、MAPK信号通路、VEGF信号通路等;分子对接结果显示清肺达原颗粒所含主要活性成分与受体具有很好的结合性。结论:清肺达原颗粒的多种主要活性成分可通过多种生物学途径对新型冠状病毒肺炎发挥治疗作用。
English Summary:
      To explore the potential material basis of Qingfei Dayuan Granule in the treatment of Coronavirus Disease 2019(COVID-19).Methods:The TCMSP database were retrieved to obtain the natures,flavors,channel entry,ingredients,and targets of all herbs of Qingfei Dayuan Granules,the common ingredient information of the herbs were analyzed,and the molecular structure file was downloaded; the COVID-19-related diseases targets were searched in the GeneCard and OMIM databases,common targets with Qingfei Dayuan granules were obtained.Cytoscape3.7.0 software was used to build a “component-target” network; the target was imported into the STRING11.0 platform for protein interaction analysis; DAVID platform was used to perform gene ontology and signal pathways on the target analysis; The crystal structures of angiotensin-converting enzyme II and new coronavirus 3CL hydrolase were retrieved from the PDB database,and molecular docking was performed with the main active ingredients with the help of AutoDockTool and Vina software.Results:The herbs contained in Qingfei Dayuan Granule are mainly “bitter”,“cold”,the channel entry were lung and spleen.182 active ingredients of the herbs were obtained through screening,247 targets for action,253 disease targets,and 48 drug-disease mutual targets; protein interaction network and 3 core networks were obtained through protein interaction analysis and cluster analysis;338 biological processes were obtained through gene ontology enrichment,the top five with the most targets are:positive regulation of RNA polymerase II promoter transcription,drug response,inflammatory response,apoptotic process,and negative regulation of apoptotic process; 33 cell localizations were obtained,the top five with the most targets are:cytoplasm,nucleus,cytoplasm,extracellular space and nucleus; a total of 56 molecular functions have been involved,the top five with the most targets are:protein binding,same protein binding,enzyme binding,protein homopolymerization activity,cytokine activity; After KEGG enrichment analysis,115 signal pathways with P≦0.05 were obtained,mainly involving tumor necrosis factor signaling pathway,Toll-like receptor signaling pathway,HIF-1 signaling pathway,NOD-like receptor signaling pathway,MAPK signaling pathway and VEGF signaling pathway,etc.; the molecular docking results showed that the main active ingredients contained in Qingfei Dayuan Granules had ideal binding properties to the receptor.Conclusion:The main active ingredients of Qingfei Dayuan Granules can play a role in the treatment of COVID-19 through various biological pathways.
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