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[1]陈向阳,李健,程瑾,等.新烟碱类结构与活性的CoMFA及CoMSIA研究[J].武汉工程大学学报,2009,(12):11-16.
　CHEN Xiang yang,LI Jian,CHENG Jin,et al.3DQSAR Analysis of Neonicotinoid Compounds UsingCoMFA and CoMSIA[J].Journal of Wuhan Institute of Technology,2009,(12):11-16.
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《武汉工程大学学报》[ISSN:1674-2869/CN:42-1779/TQ]

卷:
期数:
2009年12期
页码:
11-16
栏目:
化学与化学工程
出版日期:
2009-12-28

文章信息/Info

Title:
3DQSAR Analysis of Neonicotinoid Compounds Using
CoMFA and CoMSIA
文章编号:
16742869(2009)12001106
作者:
陈向阳; 李健; 程瑾; 刘根炎; 巨修练*
武汉工程大学湖北省新型反应器与绿色化学工艺重点实验室，湖北 武汉 430074
Author(s):
CHEN Xiangyang;  LI Jian;  CHENG Jin;  LIU Genyan;  JU Xiulian*
Hubei Key Laboratory of Novel Reactor and Green Chemical Technology，
Wuhan Institute of Technology， Wuhan 430074， China
关键词:
CoMFA; CoMSIA; 构效关系; 新烟碱; 杀虫剂
Keywords:
CoMFA;  CoMSIA;  structureactivity relationship;  neonicotinoids;  insecticide
分类号:
O641
DOI:
-
文献标志码:
A
摘要:
采用比较分子场分析(comparative molecular field analysis，CoMFA)和比较分子相似性指数分析 (comparative similarity indices analysis，CoMSIA) 方法，分别对一系列新烟碱类杀虫剂及相关化合物烟碱乙酰胆碱受体激动剂进行了结构与活性关系的研究，构建了CoMFA及CoMSIA模型；该模型具有较好的预报能力和拟合能力，CoMFA：q2=0.563，r2=0.950；CoMSIA： q2=0.657，r2=0.973.通过三维等势图分析得出了对新烟碱类活性影响较大的基团或原子，为新烟碱类化合物的进一步研究提供了依据.
Abstract:
Threedimensional quantitative structureactivity relationships (3DQSAR) were analyzed for a series of neonicotinoid insecticides and related compounds as nicotinic acetylcholine receptor (nAChR) agonists using comparative molecular field analysis (CoMFA) and comparative similarity indices analysis(CoMSIA) methods，the CoMFA result gives that the crossvalidate regress coefficient (q2) value of 0.563， and the noncrossvalidate regress coefficient (r2) value of 0.950. While the CoMSIA result gives the q2 and r2 values of 0.657 and 0.973 respectively， indicating that both of the models have a high fitness and a good prediction capabilities. The key groups and atoms which play the important roles in the activity of the neonicotinoids were obtained by both of their contour maps. The results may provide a theoretical base for further study of the neonicotinoid insecticide.

参考文献/References:

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备注/Memo

备注/Memo:
收稿日期：20090521
作者简介：陈向阳（1969），男，河南开封人，讲师，硕士.
研究方向：网络与通信技术、药物仿真模拟. * 通信联系人
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