黄连治疗新冠肺炎的作用机理——基于网络药理学方法和分子对接技术

doi:10.13438/j.cnki.jdzk.2022.05.011

摘要/Abstract

摘要：基于网络药理学方法和分子对接技术，初步探索了黄连治疗新冠肺炎（COVID-19）的作用机理.使用中草药系统药理学平台筛选黄连的有效活性成分与作用靶点，GeneCards和OMIM数据库筛选COVID-19的疾病靶点，R软件筛选药物与疾病的共同靶点，并利用Cytoscape软件构建“药物—活性成分—靶点—疾病”互作网络，STRING数据库构建共同靶点蛋白互作网络，ClueGo软件对共同靶点进行基因功能分析，R软件对共同靶点进行KEGG通路富集分析，然后将黄连有效成分中的核心成分与其治疗COVID-19的主要靶点进行分子对接.结果表明，黄连的有效活性成分共14种，靶点共235个；COVID-19的相关基因共341个；黄连治疗COVID-19的关键靶点包括VEGFA，IL6，POR，PLAT.分子对接结果显示，黄连中核心化合物榭皮素与PLAT，VEGFA，IL6对接效果良好.

关键词： 黄连, 新冠肺炎, 网络药理学, 分子对接, 作用机理

Abstract: Based on network pharmacology and molecular docking,the mechanism of coptis chinensis for the treatment of COVID-19 has been investigated.The Chinese herbal medicine systems pharmacology platform (TCMSP) was used to screen the active components and targets of Coptis chinensis.GeneCards and OMIM screened the disease targets of COVID-19,R screened the common targets of drugs and diseases,and Cytoscape constructed a "drug-active ingredient- target-disease” interaction network,STRING constructed a common target protein interaction network,ClueGo performed gene function analysis for common targets,and R performed Kyoto Encyclopedia of Genes and Genomes pathway enrichment analysis for common targets.Then molecular docking was performed between the core components of Coptis chinensis active components and the main targets for the treatment of COVID-19.The preliminary exploration obtained 14 active ingredients of Coptis chinensis with 235 targets and 341 genes related to COVID-19.The key targets of Coptis chinensis in the treatment of COVID-19 include VEGFA,IL6,POR,and PLAT.Molecular docking results showed that the core compound of Coptis chinensis has a certain affinity for VEGFA,IL6,POR,and PLAT.

Key words: Coptis chinensis, COVID-19, network pharmacology, molecular docking, mechanism of action

冯必钧. 黄连治疗新冠肺炎的作用机理——基于网络药理学方法和分子对接技术[J]. 吉首大学学报（自然科学版）, 2022, 43(5): 64-73.

FENG Bijun. Investigation of the Mechanism of Coptis chinensis for the Treatment of COVID-19 Based on Network Pharmacology and Molecular Docking[J]. Journal of Jishou University(Natural Sciences Edition), 2022, 43(5): 64-73.

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