摘要
采用比较分子力场分析方法 ,对一系列与烟碱型乙酰胆碱受体作用的吡啶基醚类配体进行构效关系分析 ,建立了这类化合物的 3维构效模型 .其交叉验证回归系数R2cv、非交叉验证回归系数R2ncv和标准偏差s分别为 0 .74 4,0 .973和 0 .2 5 6 .结论说明该系列化合物的分子立体场和静电场的分布与生物活性之间有良好的相关性 .该模型对训练集分子的活性预测结果较好 ,表明该力场模型有一定的预测能力 。
CoMFA method is used to build the relationship between activity and struture of a novel analogues of nicotinic acetylcholine receptor(nAChRs) agonists. The cross validated, R 2 cv , is 0.744; non cross validated, R 2 ncv , is 0.973; F =181.144; and the standard error of estimate, s , is 0.256. The result indicates that there is a good correlation between the distribution of molecular steric and electrostatic field and bioactivity. The predicted activity for the compounds in the training set by this model is good. This shows that the model has a certain ability of prediction and it can be used to design novel analogues of nicotinic acetylcholine receptor(nAChRs) agonists.
出处
《北京师范大学学报（自然科学版）》
CAS
CSCD
北大核心
2003年第6期785-789,共5页
Journal of Beijing Normal University(Natural Science)
基金
国家自然科学基金资助项目 ( 2 980 10 0 2 )
