基于网络药理学和分子对接技术探讨柴胡达原饮治疗新型冠状病毒肺炎的可行性  

Feasibility of Chaihu Dayuan Decoction in the Treatment of COVID-19 Based on Network Pharmacology and Molecular Docking Technology

作　　者：刘改霞 张涛[1] Liu Gaixia;Zhang Tao(Shaanxi University of Traditional Chinese Medicine,Xianyang 712046)

机构地区：[1]陕西中医药大学,咸阳712046

出　　处：《中药药理与临床》2020年第2期102-108,共7页Pharmacology and Clinics of Chinese Materia Medica

基　　金：西安市科技局(编号:201805103YX11SF37)。

摘　　要：目的:基于网络药理学探讨柴胡达原饮治疗新型冠状病毒肺炎的分子机制。方法:通过TCMSP数据库收集柴胡达原饮的有效成分及靶点,按照OB值和DL值进行筛选,将所获得靶点蛋白名称输入Uniprot数据库将其转换成基因名,然后将得到的基因名导入Cytoscape v3.6.0构建网络,STRING数据库构建蛋白相互作用的网络图,最后采用DAVID数据库进行GO富集分析和KEGG富集分析,按P<0.05和FDR<0.05进行筛选,对"有效成分-靶点"拓扑分析所得度值较高的有效成分,进行分子对接。结果:采用Cytoscape软件对网络进行拓扑分析,其中节点度值前10的有效成分为槲皮素,靶点分别为PTGS2,AR,ESR1,PTGS1,PRSS1,NCOA2,PPARG,NOS2,ESR2。STRING数据库构建蛋白互作网络,网络中共包含230个节点,906条边,将网络信息数据导入Cytoscape软件进行拓扑分析可得出节点度值位于前十的靶基因,分别为STAT3,JUN,AKT1,MAPK1,MAPK3,APP,RELA,IL-6,CXCL8,MAPK14,表明上述靶点可能在疾病的治疗中发挥关键作用;使用DAVID数据库进行富集分析,对上述靶点所获得的230个基因进行分析,共得到30个富集的生物过程聚类,分为175个条目,最终得到30条;通路富集分析共获得29个富集的通路聚类,分为357条通路,最终得到通路57条;度值最高的有效成分槲皮素与ACE2受体进行分子对接,结果显示该成分与ACE2的结合能分布在-5 kcal/mol左右。结论:柴胡达原饮治疗新冠肺炎具有较好的理论基础,具有临床实践意义。Objective: To explore the feasibility of Chai Hu Da Yuan Decoction to treat COVID-19 based on network pharmacology. Methods: TCMSP database was used to collect the effective components and targets of Chai Hu Da Yuan Decoction, and OB value and DL value were used to screen the target protein, the name of which was input into UniProt database to convert it into gene name, and then the gene name was input into Cytoscape V3.6.0 to construct the network. STRING database was used to create the network diagram of protein interaction. David database was used for GO enrichment analysis and KEGG enrichment analysis. According to p<0.05 and FDR<0.05, the effective components with higher degree obtained from "effective component-target" topology analysis were screened for molecular docking. Results: The topological analysis of the network was carried out by Cytoscape. The top 10 effective components and targets were quercetin, PTGS2, AR, ESR1, PTGS1, PRSS1, NOCA2, PPARG, NOS2 and ESR2. The protein interaction network was established by STRING. The network consisted of 230 nodes and 906 sides. The network information was calculated according to the topological analysis by Cytoscape, then the top 10 target genes with node degree values were collected: STAT3, JUN, AKT1, MAPK1, MAPK3, APP, RELA, IL6, CXCL8 and MAPK14, which indicated that the above targets might play a key role in the treatment of diseases. David database was used for enrichment analysis and 230 genes were obtained from the above targets. The results showed 30 biological process clusters were enriched and 175 entries were obtained, finally 30 entries were collected. Passage enrichment analysis results showed 29 pathway clusters were enriched and 357 pathways were obtained, finally 57 pathways were obtained. The component with the highest degree- querceti was bound with ACE2 by molecular docking, the binding energy was about-5 kcal/mol. Conclusion: Chai hu Da Yuan Decoction has a good theoretical foundation for the treatment of COVID-19, which is important in cli

关 键 词：柴胡达原饮 新冠肺炎 中医 网络药理学 分子对接 作用机制 

分 类 号：R259[医药卫生—中西医结合]