摘要
该文通过网络药理学分析和分子对接来探讨连翘抗肿瘤作用可能的分子作用机制。通过文献挖掘和TCMSP数据库获取连翘主要成分,利用GAD,OMIM数据库收集癌症相关基因,借助Cytoscpe软件构建连翘成分-靶点-通路相互关系网络。DAVID数据库对靶点进行GO及KEGG分析,并对KEGG信号通路进行可视化。通过PyRx对成分与靶点网络分析结果进行分子对接。通过这些技术发现连翘共有26种主要成分可能作用于AKT1,IL6,ESR1,EGFR,EGF和CCND1等关键靶点,参与20条信号通路;通过分子对接发现氢键连接,疏水作用和Pi-cation键连接可能是其主要作用的形式。该研究通过成分-蛋白靶点-通路相互网络,以及分子对接来揭示连翘的抗肿瘤作用,为系统阐明连翘主要成分抗肿瘤的分子机制提供了参考和指导。
In this paper,the possible molecular mechanism of Forsythia suspensa for the anti-tumor effect was investigated through the network pharmacology and molecular docking.The main components of F.suspensa were obtained by literature mining and TCMSP database.Cancer-related genes were collected with use of GAD and OMIM databases.The interaction network of Compounds-Targets-Pathways was constructed through Cytoscpe software.The targets were analyzed by GO and KEGG means in DAVID database,and the KEGG signal pathways were visualized.Component-Target network analysis results were verified by PyRx molecular docking.The results showed that a total of 26 main components of F.suspensa may act on key targets such as AKT1,IL6,ESR1,EGFR,EGF and CCND1,and were involved in 20 signal pathways.Molecular docking analysis showed that hydrogen bonding,hydrophobic action and Pi-cation bonding maybe the main forms of interaction.In this study,we revealed the anti-tumor effect of F.suspensa through the network of Compounds-Targets-Pathways and molecular docking verification,providing reference and guidance for systematically elucidating the anti-tumor molecular mechanism of the main components of F.suspensa.
作者
聂承冬
阎新佳
温静
李文兰
范宇
江园园
郑鑫
刘畅
NIE Cheng-dong;YAN Xin-jia;WEN Jing;LI Wen-lan;FAN Yu;JIANG Yuan-yuan;ZHENG Xin;LIU Chang(College of Pharmacy,Harbin University of Commerce,Harbin 150076,China;Heilongjiang Provincial Key Laboratory of Drug Prevention and Treatment for Senile Diseases,Harbin 150076,China)
出处
《中国中药杂志》
CAS
CSCD
北大核心
2020年第18期4455-4465,共11页
China Journal of Chinese Materia Medica
基金
国家自然科学基金项目(81803696)
哈尔滨商业大学研究生科研创新项目(YJSCX2020-685HSD)
哈尔滨商业大学博士科研启动项目(15KJ21)
黑龙江省教育厅青年学术骨干支持计划项目(2019CX11)。
关键词
连翘
抗肿瘤作用
网络药理学
分子对接
Forsythia suspensa
anti-tumor
network pharmacology
molecular docking
