八角茴香挥发油防治新型冠状病毒肺炎的潜在作用机制  

Potential mechanism of essential oils of star anise in prevention and treatment of coronavirus disease 2019

作　　者：黄丹娜 陈路[2] HUANG Dan-na;CHEN Lu(Heilongjiang University of Chinese Medicine,Harbin 150040,China;Guangxi Botanical Garden of Medicinal Plants,National Engineering Laboratory of Southwest Endangered Medicinal Resources Development,Nanning 530023,China)

机构地区：[1]黑龙江中医药大学,哈尔滨市150040 [2]广西壮族自治区药用植物园,西南濒危药材资源开发国家工程实验室,南宁市530023

出　　处：《广西医学》2021年第6期738-743,753,共7页Guangxi Medical Journal

基　　金：广西南宁市科技计划项目(20146265);广西南宁市青秀区科技计划(2015S12)。

摘　　要：目的运用网络药理学及分子对接技术,探讨八角茴香挥发油防治新型冠状病毒肺炎(COVID-19)的作用机制。方法选取4个(松油烯、萜品油烯、桉叶油醇、反式茴香脑)具有生物活性的八角茴香挥发油化合物作为研究对象。通过TCMSP和TCMID检索主要活性成分的靶蛋白,再利用UniProt数据库查询靶蛋白对应的人类基因。在GeneCards、OMIM和CTD数据库中获取COVID-19相关靶点,通过映射后得到共同靶点作为八角茴香挥发油干预COVID-19的潜在作用靶点。针对潜在作用靶点,构建蛋白相互作用(PPI)网络并进行拓扑学分析得到关键靶点,同时进行基因本体论(GO)功能富集分析和京都基因与基因组百科全书(KEGG)通路富集分析。对主要活性成分与关键靶点[前列腺素内过氧化物合酶2(PTGS2)、JUN]、新型冠状病毒3CL水解酶(Mpro)、新型冠状病毒受体血管紧张素转化酶2(ACE2)之间进行分子对接验证。结果共获得26个八角茴香挥发油干预COVID-19的潜在作用靶点,PPI网络分析得到8个关键靶点。GO功能富集分析提示,潜在作用靶点主要位于细胞膜筏、膜微区等部位,参与有机羟基化合物转运、对有毒物质反应等生物过程,涉及核受体活性及转录因子活性等分子功能;KEGG通路富集结果显示,潜在作用靶点主要涉及PTGS2、JUN、核因子κB相关蛋白、基质金属蛋白酶等通路。分子对接结果显示八角茴香挥发油活性成分与关键靶点以及3CLMpro和ACE2有良好的结合潜力。结论八角茴香挥发油可能通过抗肿瘤、抗炎、抗病毒、调节免疫、保护心血管等途径发挥防治COVID-19的作用。Objective To investigate the potential mechanism of essential oils of star anise in the prevention and treatment of coronavirus disease 2019(COVID-19)by network pharmacology and molecular docking technology.Methods Four active compounds extracted from bioactive essential oils of star anise were selected as the subjects,including terpinene,terpinolene,eucalyptol and trans-anethole.The targeted proteins of main active compounds were retrieved from TCMSP and TCMID databases,then the human genes corresponding to the targeted proteins were achieved by UniProt database.Targets related to COVID-19 were obtained from GeneCards,OMIM and CTD databases,then common targets obtained by mapping were used as the potential targets for essential oils of star anise treating COVID-19.In light of the potential targets,a protein-protein interaction(PPI)network was constructed and topological analysis was conducted to obtain key targets,meanwhile,Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis were performed.Molecular docking verification was performed between the main active ingredients and key targets(prostaglandin-endoperoxide synthase 2[PTGS2]and JUN),SARS-CoV-23CLMpro or SARS-CoV-2 receptor angiotensin converting enzyme 2(ACE2).Results Totally 26 potential targeted genes for essential oils of star anise treating COVID-19 were identified,and eight key targets were identified by PPI network analysis.GO enrichment analysis showed that the potential targets mainly located on membrane raft,membrane microdomain,etc.,participated in the biological processes,such as organic hydroxy compound transport and response to toxic substance,and were involved in the molecular functions,such as nuclear receptor activity and transcription factor activity;KEGG pathway enrichment analysis results revealed that the potential targets were mainly involved in PTGS2,JUN,nuclear factorκB-related proteins,matrix metalloproteinase and other pathways.The results of molecular docking showed that the active componen

关 键 词：新型冠状病毒肺炎 八角茴香 挥发油 作用机制 网络药理学 分子对接 防治 

分 类 号：R285.5[医药卫生—中药学] R563.12[医药卫生—中医学]