摘要
用比较力场分析研究了 3 ,4 二甲基 4 ( 3 羟基苯基 )哌啶及其衍生物类吗啡拮抗物的结构与抑食活性的关系 ,考察了网格结构和探针原子的影响 .结果表明 。
A series of 3,4 dimethyl 4 (3 hydroxyphenyl)piperidine opioid antagonists with varying subs\|tituents on the nitrogen were evaluated for their effect on food consumption in obese Zucker rats. In developing three dimensional quantitative structure activity relationship(3D QSAR) studies for this series of opioid antagonists, different structure alignments have been tested to predict the anorectant activities. The interaction energies between molecules and the probe atom were then correlated with anorectant activity using partial least squares(PLS) method. The steric and electrostatic features of the 3D QSAR were presented in the form of standard deviation coefficient contour maps of steric and electrostatic fields. The results showed that 3D QSAR results are much better than the results obtained by 2D QSAR. [WT5HZ]
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2000年第10期1479-1483,共5页
Chemical Journal of Chinese Universities
基金
国家自然科学基金!(批准号 :2 96770 16)
陕西省自然科学基金及陕西省教委重点科研计划资助
