期刊论文

3D-QSAR Analysis on A Series of Ferulic Amide Derivatives as AChE Inhibitors

中文

广州化工

1001-9677

2018

46

13

20-23

10.3969/j.issn.1001-9677.2018.13.009

湖南省分子靶标新药研究协同创新中心子课题（No:0223-0002-00020）； 南华大学“大学生研究性学习和创新性实验计划”重点学科建设项目（2017XJYZ042）；

本校为第一机构

采用比较分子场分析（Co MFA）和比较分子相似性分析法（Co MSIA）建立阿魏酸酰胺类乙酰胆碱酯酶抑制剂的三维定量构效关系（3D-QSAR）模型,研究阿魏酸酰胺类乙酰胆碱酯酶抑制剂的构效关系。结果表明,建立的Co MFA-1（Q2=0.576,r2=0.992）和Co MSIA（Q2=0.468,r2=0.987）模型可靠、合理,揭示了阿魏酸酰胺类化合物与其体外乙酰胆碱酯酶抑制活性间的关系,可为合理设计新的具有更好活性的乙酰胆碱酯酶抑制剂提供科学依据。

The quantitative characteristics between the structures of ferulic acid tertiary amine derivatives and their inhibition activities against ACHE were investigated with comparative molecular field analysis(CoMFA)and comparative molecular similarity indices analysis(CoMSIA).The result showed that the reliable and reasonable CoMFA-1(Q 2=0.576,r 2=0.992)and CoMSIA(Q 2=0.468,r 2=0.987)models were established.The models revealed the relationship between the structure of these compounds and their inhibition activity against acetylcholinesterase in vitro,which provided valuable clues for the rational d...