摘要
通过网络药理学分析和分子对接来探究银翘散治疗新型冠状病毒肺炎(COVID-19)作用机制.通过TCMSP数据库、PubChem数据库和SymMap数据库获取银翘散的主要成分和其蛋白靶点,对银翘散主要成分与常见抗病毒西药通过PyRx 0.8进行分子对接比对.借助Cytoscpe3.7.2软件构建银翘散的药材-活性成分-靶点网络相互关系网络.通过string平台获取蛋白相互作用关系网络(PPI),基于网络节点拓扑结构分析筛选出银翘散核心靶点.采用DAVID数据库对核心靶点进行GO及KEGG分析,并对KEGG信号通路进行可视化.通过分子对接结果得出银翘散共有121种活性成分,血管紧张素转化酶II(ACE2)和SARS-CoV-2水解酶的可能的结合区域各有4个.通过拓扑结构分析得出核心靶点99个,参与生物过程条目99个、细胞组成条目12个、分子功能条目23个信号通路86条,且多与病毒和肺损伤有关.通过分子对接和网络药理学对银翘散进行了系统研究,为银翘散复方治疗新型冠状病毒(SARS-CoV-2)和新型冠状病毒肺炎(COVID-19)研发药物和疫情防控等提供了理论参考和指导.
To explore the mechanism of Yinqiaosan in the treatment of new coronavirus pneumonia(COVID-19)through pharmacology network and molecular docking.By obtaining the main components and its protein targets of Yin-Qiao-San from TCMSP database,PubChem database and SymMap database.PyRx 0.8 were used to comparison with main components of Yin-Qiao-San and common antiviral western medicine by molecular docking.the relationship network of Yin-Qiao-San′s medicinal herbs-active compounds-target network was constructed by Cytoscpe 3.7.2 software.By obtaining the protein interaction network(PPI)from string platform and screening out the core targets of Yin-Qiao-San based on the analysis of network node topology.The DAVID database was used to perform GO biological process analysis and KEGG pathway enrichment analysis of core targets.The KEGG signal path visualized.There were 121 active ingredients in Yin-Qiao-San according to the results of molecular docking including four main binding regions of ACE2 and SARS-CoV-2hydrolase.There were 99 core targets,99 biological process entries,12 cell compositions,23 molecular functions and 86 signaling pathways,which mostly related to viruses and lung damage.Conducted a systematic study on Yin-Qiao-San through molecular docking and network pharmacology providing theoretical reference and guidance for the treatment of SARS-CoV-2 and the COVID-19,which was for R&D drugs and epepidemic prevention and control.
作者
陶悦
聂承冬
温静
杨洋
马其华
王冲
阎新佳
TAO Yue;NIE Cheng-dong;WEN Jing;YANG Yang;MA Qi-hua;WANG Chong;YAN Xin-jia(School 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
《哈尔滨商业大学学报（自然科学版）》
CAS
2021年第1期3-10,20,共9页
Journal of Harbin University of Commerce：Natural Sciences Edition
基金
2020年度省自然科学基金优秀青年项目(No.YQ2020H023)
哈尔滨商业大学创新创业项目(No.202010240070)
哈尔滨商业大学研究生科研创新项目(No.YJSCX2020-685HSD)
黑龙江省教育厅青年学术骨干支持计划(2019CX11)
2020年度黑龙江省高等教育教学改革研究一般项目(SJGY20200350).
