烟碱型乙酰胆碱受体激动剂的3D-QSAR研究

3D-QSAR of nicotinic acetylcholine receptor agonists

对34个烟碱型乙酰胆碱受体激动剂采用比较分子场分析法(CoMFA)进行了结构与活性的关系研究,构建了CoMFA模型,该模型交叉验证相关系数为0.540,非交叉验证相关系数为0.952,证明该模型有较好的拟合能力和预报能力.通过等势图直观地给出了分子周围立体场(38.4%)和静电场(61.6%)对化合物活性的影响,为设计高活性的杀虫剂提供了理论依据.

Nicotinic acetylcholine receptor （nAChR） is an important target in developing neonicotinoid and chloronicotinyl insecticides. Three-dimensional quantitative structure-activity relationship （3D- QSAR） of a training set of 34 ligands of nAChR were studied by using the comparative molecular field analysis （CoMFA）. The CoMFA results show that the cross-validate regress coefficient was 0. 540, and the noncross-validate regress coefficient was 0. 952, respectively. The steric （38.4 %） and electrostatic （61.6 %） properties of molecules have a dominant influence in activity, which were identified in the contour maps. The results may provide a theoretic base for designing higher active insecticide.