期刊论文

Three-Dimensional Quantitative Structure-Activity Relationship Study of Flavonoids as Acetylcholinesterase Inhibitors Based on Topomer CoMFA

中文

化学世界

0367-6358

2019

60

11

784-788

10.19500/j.cnki.0367-6358.20180616

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(No.2017XJYZ042) 湖南省分子靶标新药研究协同创新中心子课题(No.0223-0002-00020)资助项目。

本校为第一机构

建立类黄酮类乙酰胆碱酯酶抑制剂的三维定量构效关系(3D-QSAR)模型。采用Topomer CoMFA法研究类黄酮类乙酰胆碱酯酶抑制剂的构效关系。建立了可靠、合理的类黄酮类乙酰胆碱酯酶抑制剂Topomer CoMFA模型(q~2=0.812,r~2=0.921,r_(pred)~2=0.531)。建立的Topomer CoMFA模型揭示了类黄酮类化合物分子与其体外乙酰胆碱酯酶抑制活性间的关系,可以有助于合理设计具有更好活性的乙酰胆碱酯酶抑制剂。

To establish a three-dimensional quantitative structure-activity relationship(3 D-QSAR) model of flavonoid acetylcholinesterase inhibitors. Topomer CoMFA method was used to study the structure-activity relationship of flavonoid acetylcholinesterase inhibitors. A reliable and reasonable flavonoid acetylcholinesterase inhibitor Topomer CoMFA was established(q^2=0.812, r^2=0.921, r^2pred=0.531). The established Topomer CoMFA model revealed the relationship between flavonoids and acetylcholinesterase inhibitory activity in vitro, which can provide a scientific basis for the rational design of new ...