摘要
【目的】采用网络药理学及分子对接技术分析葶苈子止咳和抗病毒作用机制。【方法】基于查阅相关文献,借助TCMSP数据库确定活性成分;采用Swiss Target Prediction、GeneCard Suite和OMIM数据库筛选化学成分和病毒型肺炎的相关靶点,应用Venny 2.1做交集,得到共有靶点;运用Cytoscape 3.6.1软件绘制成分-靶点-疾病网络图;应用STRING数据库构建交集靶点的PPI网络;将共有靶点输入DAVID和KOBAS数据库分别进行GO功能富集和KEGG通路富集分析,绘制中药葶苈子中药成分-靶点-通路图;将筛选的15个化合物分别与SARS-CoV-23CL protease(3CL pro)及血管紧张素转化酶2(angiotensinconverting enzyme 2,ACE2)进行分子对接。【结果】从葶苈子中共筛选15个活性成分,300个成分靶点及9136个疾病靶点。将活性成分靶点与疾病靶点取交集,得到259个共同靶点。GO功能富集和KEGG通路富集分析分别得到528个条目和262条信号通路(P<0.05)。分子对接结果表明硫苷类及黄酮类成分与3CL pro及ACE2结合能力较强。【结论】葶苈子发挥止咳和抗病毒的作用机制作用可能是通过多成分作用于PTGS2、IGF1R、PI3KR1等靶点调节多条信号通路而发挥作用。
【Objective】To investigate the mechanism of the antitussive and antiviral effects of Semen Lepidii and Semen Descurainiae based on network pharmacology and molecular docking.【Methods】Based on the literature review,TCMSP database was used to determine the active ingredients.Swiss Target Prediction,Gene Card Suite and OMIM database were used to screen the related targets of the compounds and viral pneumonia.Venny 2.1 was used as the intersection to get the common targets.Cytoscape 3.6.1 was used to make compound-target-disease network.The STRING database was used to build PPI network of intersection targets.The common targets were input into David database and KOBAS database for Go function enrichment analysis and KEGG pathway enrichment analysis respectively,and the compound-target-pathway diagram of traditional Chinese medicine was made.A total of 15 selected compounds were docking with SARS-Co V-23 CL protease(3 CL pro)and angiotensin-converting enzyme 2(ACE2)respectively.【Results】After screening,15 active compounds,300 component targets and 9136 disease targets were obtained.There were 259 common targets obtained by intersection of active compound targets and disease targets and 528 items and 262 signal pathways obtained by the analyses of Go function enrichment and KEGG pathway enrichment(P<0.05).The results of molecular docking showed that glucosinolates and flavonoids had strong ability to bind with SARS-Co V-23 CL protease and ACE2.【Conclusion】The mechanism of antitussive and antiviral effects of Semen Lepidii and Semen Descurainiae may act on PTGS2,IGF1 R,PIK3 R1 and other targets to regulate multiple signaling pathways via multiple compounds.
作者
桑震震
吕开原
全帅
李新宇
张静泽
刘岱琳
SANG Zhen-zhen;LYV Kai-yuan;QUAN Shuai;LI Xin-yu;ZHANG Jing-ze;LIU Dai-lin(Tianjin University of Traditional Chinese Medicine,Tianjin 300193,China)
出处
《武警后勤学院学报（医学版）》
CAS
2020年第12期1-11,共11页
Journal of Logistics University of PAP（Medical Sciences）
基金
天津市科技重大专项与工程项目(18ZXXYSY00090)
关键词
网络药理学
葶苈子
止咳
抗病毒
Network pharmacology
Semen Lepidii and Semen Descurainiae
Anti-tussis
Antivirus
