摘要
采用网络药理学和分子对接技术,探究新生化颗粒活血化瘀关键作用机制。基于文献检索和中药系统药理学数据库(TCMSP)筛选新生化颗粒的主要效应成分;通过PharmMapper、TTD和DrugBank等数据库挖掘活性成分作用靶点和活血化瘀相关靶点;借助STRING数据库构建蛋白质相互作用网络;采用Cytoscape软件进行网络可视化和拓扑学分析;通过DAVID数据库对交集靶点进行GO和KEGG通路富集分析;采用AutoDock软件将主要活性成分与核心靶点进行分子对接分析。结果表明:新生化颗粒含有阿魏酸、藁本内酯和水苏碱等55个活性成分,其调节活血化瘀的关键靶点包括TNF-α、IL1β和MAPK1等。核心通路主要为HIF-1α信号通路、TNF-α信号通路及雌激素信号通路等。分子对接结果显示,核心成分与关键靶点有较好的结合活性。综上,新生化颗粒中阿魏酸、藁本内酯、水苏碱等主要活性成分,通过作用于TNF-α、IL1β和MAPK1等靶点,激活或抑制HIF-1α、TNF-α和雌激素等相关信号通路而发挥活血化瘀作用。该研究阐释了新生化颗粒活血化瘀的潜在作用机制,为其深度研究和二次开发提供重要理论依据。
To discover the mechanism of Xinshenghua granules for promoting blood circulation by network pharmacology and molecular docking.The active ingredients,related targets of active compounds and disease targets were acquired from TCMSP,PharmMapper,TTD and DrugBank,etc.Protein-protein interaction network of compounds-disease targets was performed through STRING database,and network was analyzed by topology analysis using Cytoscape software.DAVID database was applied for GO and KEGG enrichment analysis.Moreover,the key active ingredients were docked with the core targets by AutoDock software.The results showed that Xinshenghua granules included 55 active ingredients,including ferulic acid,ligustilide and stachydrine,etc.The core targets of Xinshenghua granules for promoting blood circulation contained TNF-α,IL1βand MAPK1,etc.Signaling pathways mainly included HIF-1α,TNF-αand estrogen signaling pathways.And core active ingredients possessed good binging activities with key targets.The above results indicated that active compounds of Xinshenghua granules such as ferulic acid,ligustilide and stachydrine could act on TNF-α,IL1β,MAPK1 and other targets,activate or inhibit HIF-1αand other related signaling pathways to promote blood circulation.This study preliminarily elucidated the mechanism of Xinshenghua granules for promoting blood circulation,which could provide solid basis for its in-depth research and secondary development.
作者
庞汉青
商潇予
魏晔
黄玙璠
秦娟
王晓红
丁文书
刘量
PANG Hanqing;SHANG Xiaoyu;WEI Ye;HUANG Yufan;QIN Juan;WANG Xiaohong;DING Wenshu;LIU Liang(Jiangsu Key Laboratory of Integrated Traditional Chinese and Western Medicine for Prevention and Treatment of Senile Disease/College of Medicine(Institute of Translational Medicine),Yangzhou University,Yangzhou 225009,China;State Key Laboratory for Chemistry and Molecular Engineering of Medicinal Resources,Guangxi Normal University,Guiling 541004,China)
出处
《扬州大学学报（农业与生命科学版）》
CAS
北大核心
2022年第6期94-104,共11页
Journal of Yangzhou University：Agricultural and Life Science Edition
基金
省部共建药用资源化学与药物分子工程国家重点实验室开放课题(CMEMR2022-B11)
江苏省高校自然科学基金面上项目(22KJB360018)
扬州大学大学生学术科技创新基金项目(X20220747)。
关键词
新生化颗粒
网络药理学
分子对接
活血化瘀
作用机制
Xinshenghua granules
network pharmacology
molecular docking
promoting blood circulation
action mechanism
