摘要
除湿防疫散是预防新冠病毒肺炎(COVID-19)的有效方剂,在多地疫情防控过程中发挥了重要作用。借助中药系统药理学分析平台(TCMSP)检索除湿防疫散组方中苍术、陈皮、炙甘草、生姜、大枣及厚朴的化学成分和对应作用靶点,运用图形网络分析编辑软件(Cytoscape 3.7.2)构建药材-化合物-靶点(基因)网络,利用蛋白质相互作用网络数据库(String11.0)和Cytoscape的Network Analyzer模块构建蛋白相互作用关系;通过基因注释工具(Metascape)进行GO(Gene Ontology)分析和KEGG(Kyoto Encyclopedia ofGenes and Genomes)通路富集分析,预测其作用机制。运用AutoDock Vina 4.0对关键靶点成分进行分子对接验证,筛选出除湿防疫散活性成分97个,作用于226个靶点,主要作用的靶点有信号转导子和转录激活子3(SATA3)、转录因子AP-1(JUN)、蛋白激酶B1(AKT1)、丝裂原激活蛋白激酶1(MAPK1)、转录因子p65(RELA)、白细胞介素-6(IL-6)、丝裂原激活蛋白激酶14(MAPK14)、白介素8(CXCL8)、原癌基因c-Fos(FOS)和表皮生长因子受体(EGFR),涉及的信号通路包括癌症的途径、糖尿病并发症中的AGE-RAGE信号通路、甲状腺激素信号通路、沙门氏菌感染和NF-B信号通路等。分子对接结果显示除湿防疫散核心成分与血管紧张素转换酶Ⅱ(ACE2)及SARS-CoV-23CL水解酶具有较好亲和力。本研究初步揭示了除湿防疫散预防新型冠状病毒肺炎的多成分、多靶点作用机制,可为其后续研究开发提供有益参考。
Dehumidification and Anti-Epidemic Powder is an effective prescription to prevent COVID-19,and it has played an important role in the prevention and control of epidemics in many places.With the aid of the TCMSystemPharmacology Analysis Platform(TCMSP),the chemical composition and corresponding target points of atractylodes rhizome,tangerine peel,licorice,ginger,jujube,magnolia bark were retrieved,and the medicinal material-compound-target network was constructed using graphical network analysis and editing software(Cytoscape 3.7.2).The protein interaction relationship was constructed through the protein interaction network database(String11.0)and Cytoscape's Network Analyzer module;the prediction of the mechanismof action was achieved through GO(Gene Ontology)analysis and KEGG(Kyoto Encyclopedia of Genes and Genomes)pathway enrichment analysis by using the gene annotation tool(Metascape).The verification of molecular docking between key targets and components was achieved through AutoDock vina 4.0.97 kinds of active ingredients in Dehumidification and Anti-Epidemic Powder were screened out,which acted on 226 targets.The main targets were signal transducer and activator of transcription 3(SATA 3),transcription factor AP-1(JUN),and protein kinase B1(AKT 1),mitogen activated protein kinase 1(MAPK 1),transcription factor p65(RELA),interleukin-6(IL-6),mitogen activated protein kinase 14(MAPK14),interleukin 8(CXCL 8),proto-oncogene c-Fos(FOS),epidermal growth factor receptor(EGFR),the signaling pathways involved cancer pathways,AGE-RAGEsignaling pathways in diabetic complications,thyroid hormone signaling pathways,Salmonella infections,NF-B signaling pathway,etc.The results of molecular docking showed that the core components of Dehumidification and Anti-Epidemic Powder had a good affinity with angiotensin-converting enzyme Ⅱ(ACE 2)and SARS-CoV-23CL hydrolase.This study multi-component and multi-target action mechanismof Dehumidification and Anti-Epidemic Powder on new coronavirus pneumonia was preliminarily revealed,which could provide a useful reference for its subsequent research and development.
作者
步洪石
王仁广
胡力铭
赵天倚
王檀
王淑敏
BU Hong-shi;WANG Ren-guang;HU Li-ming;ZHAO Tian-yi;WANG Tan;WANG Shu-min(Changchun University of Traditional Chinese Medicine,Changchun 130117,China;Affiliated Hospital of Changchun University of Traditional Chinese Medicine,Changchun 130021,China)
出处
《特产研究》
2021年第1期12-18,共7页
Special Wild Economic Animal and Plant Research
基金
吉林省科技发展计划项目(20160101219JC)
吉林省省级产业创新专项资金项目(2018C050-3)。
关键词
除湿防疫散
COVID-19
网络药理学
作用靶点
作用机制
Dehumidification and Anti-Epidemic Powder
COVID-19
network pharmacology
action target
action mechanism
