天然产物研究与开发 ›› 2021, Vol. 33 ›› Issue (增刊1): 100-108.doi: 10.16333/j.1001-6880.2021.S.012

• 数据研究 • 上一篇    下一篇

香青兰防治心悸作用机制的网络药理学研究

周炼炼1,陈千1,李心愿2,熊富良1*   

  1. 1武汉理工大学化学化工与生命科学学院,武汉430070;2武汉健民中维医药有限公司,武汉430056
  • 出版日期:2021-08-28 发布日期:2021-09-08

The network pharmacology study on the mechanism of Dracocephalum moldavica L. in the prevention and treatment of palpitation

ZHOU Lian-lian1,CHEN Qian1,LI Xin-yuan2,XIONG Fu-liang1*   

  1. 1School of Chemistry,Chemical Engineering and Life Sciences,Wuhan University of Technology,Wuhan 430070,China;2Wuhan Jianmin Zhongwei Pharmaceutical Co.,Ltd.,Wuhan 430056,China

  • Online:2021-08-28 Published:2021-09-08

摘要:

本研究运用网络药理学的研究方法对香青兰防治心悸的药效成分、潜在靶点及相关作用机制进行预测,为香青兰治疗心悸的药效研究提供理论依据。本文首先通过文献检索并结合TCMSP数据库筛选出香青兰中口服生物利用度(OB)大于20%和类药性(DL)大于0.18的活性成分,作为候选药效成分。利用PharmMapper数据库匹配与候选药效成分空间结构相似的生物大分子,以及与该分子对应的特异靶点,构建成分-靶点网络。利用GeneCards数据库得到与心悸相关的基因,构建疾病-靶点PPI网络。合并成分-靶点网络与疾病-靶点PPI网络,得到疾病-成分-靶点-通路PPI网络。通过网络分析得到香青兰治疗心悸的主要药效成分及潜在靶点,预测其作用机制。研究共得到16个药效成分与23个关键靶点,主要分子功能包括TGF-β与受体结合;生物学过程包括心内膜垫及心脏瓣膜形成发育,间叶细胞形成等;KEGG通路富集在细胞凋亡、结直肠癌、胰腺癌、糖尿病中AGE-AGE受体结合4条相关信号通路。根据研究结果认为香青兰防治心悸的主要活性成分可能为齐墩果酸等,关键靶点可能为转化生长因子β受体2型(TGFBR2)、内皮型-氧化氮合酶(NOS3)、半胱天冬酶-3(CASP3)、骨形态发生蛋白2(BMP2)、丝裂原活化蛋白激酶8(MAPK8)、血清白蛋白(ALB)、转甲状腺素(TTR)、凝血酶原(F2)等。

关键词: 香青兰, 心悸, 网络药理学, 潜在靶点

Abstract:

The method of network pharmacology was used to predict the potential targets and mechanism of Dracocephalum moldavica L. in the preventment and treatment of palpitation.According to the bibliography retrival and TCMSP database,the active components with oral bioavailability (OB) more than 20% and drug like (DL) more than 0.18 were selected as the candidate pharmacodynamic components.The PharmMapper database was used to match the biomacromolecules with similar spatial structure to the candidate pharmacodynamic components,and the corresponding specific targets,for constructing the components-targets network.The gene related to palpitation was obtained by genecards database,and the disease-targets PPI network was constructed.By combining the component-target network and the disease-targets PPI network,the disease-components-targets-pathway PPI network was obtained.Through network analysis,the main effective components and potential targets of D. moldavica in the treatment of palpitation were obtained,and the mechanism of action was predicted.This research obtained 16 active components and 23 key targets,including TGF-β binding to receptor,endocardial cushion and heart valve cell formation and development,interlobular cell formation,etc.The KEGG pathway was enriched in four related signal pathways,including apoptosis,colorectal cancer,pancreatic adenocarcinoma and diabetes.According to the above results,it is considered that the main active components of D. moldavica against palpitation may be oleanolic acid,and the key targets may be TGFBR2,NOS3,CASP3,BMP2,MAPK8,ALB,TTR,F2,etc..

Key words: Dracocephalum moldavica L., palpitation, network pharmacology, potential target

中图分类号:  R285.5