摘要
将网络药理学和分子对接技术相结合,旨在探析麻杏石甘汤治疗新型冠状病毒肺炎(Corona Virus Disease 2019,COVID-19)邪热壅肺证的潜在药效物质,并预测其作用机制.首先利用中药系统药理数据库和分析平台(TCMSP)筛选麻杏石甘汤的主要活性成分及作用靶点,并运用Cytoscape 3.7.1软件构建“活性成分-靶点”网络并进行分析.借助Uniprot数据库和Genecards数据库分别获取靶蛋白基因名和疾病相关靶点,将二者的共同靶点上传STRING数据库构建蛋白质相互作用核心网络,筛选出核心靶标.通过DAVID 6.8数据库进行基因本体(Gene Ontology,GO)功能富集分析和KEGG(Kyoto encyclopedia of genes and genomes)通路富集分析.最后利用分子对接软件将关键活性成分与潜在治疗COVID-19的作用靶点进行对接筛选.结果表明,麻杏石甘汤采用多种活性成分作用于多个靶点,通过炎症通路、抑制细胞因子风暴、免疫调节等多条途径,从而对新型冠状病毒肺炎发挥治疗作用.
This study was to combine network pharmacology with molecular docking technology,and the purpose was to explore the potential pharmacodynamic substances of Ma-Xing-Shi-Gan decoction in the treatment of COVID-19 and to predict the mechanism.Firstly,the main active components and targets were screened using TCMSP database,and Cytoscape software was used to construct the"active component-target"network.The Uniprot database and Genecards database were used to obtain the target protein genes and disease targets respectively,and the common targets were uploaded to STRING database to construct the core network of protein interaction to screen out the core targets.GO functional enrichment analysis and KEGG pathway analysis were performed using DAVID database.Finally,molecular docking software was used to dock and screen the key active components and therapeutic targets.The results showed that Ma-Xing-Shi-Gan decoction contained multiple active ingredients acting on multiple targets,and played a role in the treatment of COVID-19 through multiple pathways such as inflammatory pathways,suppression of cytokine storms,and immune regulation.
作者
李思颖
李佳川
马二秀
顾健
史志龙
LI Si-ying;LI Jia-chuan;MA Er-xiu;GU Jian;SHI Zhi-long(School of Pharmacy,Southwest Minzu University,Chengdu 610041,China)
出处
《西南民族大学学报（自然科学版）》
CAS
2020年第4期354-369,共16页
Journal of Southwest Minzu University(Natural Science Edition)
基金
四川省科技厅应用基础项目(2017JY0236)
中央高校基本科研业务费专项基金项目(2017NZYQN35)。
关键词
麻杏石甘汤
新型冠状病毒肺炎
网络药理学
分子对接
靶点
信号通路
Ma-Xing-Shi-Gan-Tang
new coronavirus pneumonia
network pharmacology
molecular docking
target
signaling pathway
