新烟碱类结构与活性的CoMFA及CoMSIA研究  

3D-QSAR Analysis of Neonicotinoid Compounds Using CoMFA and CoMSIA

作　　者：陈向阳[1] 李健[1] 程瑾[1] 刘根炎[1] 巨修练[1] 

机构地区：[1]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

出　　处：《武汉工程大学学报》2009年第12期11-16,20,共7页Journal of Wuhan Institute of Technology

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.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 （q^2） value of 0. 563, and the noncross-validate regress coefficient （r^2） value of 0. 950. While the CoMSIA result gives the q^2 and r^2 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.

关 键 词：COMFA COMSIA 构效关系 新烟碱 杀虫剂 

分 类 号：O641[理学—物理化学]