类吗啡类拮抗物的结构与抑食活性的3D-QSAR研究

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,立体效应和静电作用场是描述其抑食活性和进行结构性能关系研究的最重要的结构参数.

Three-dimensional Quantitative Structure-activity Relationship of the Opioid Antagonist with Potent Anorectant Activity of 3,4-Dimethyl-4- (3-hydroxyphenyl)piperidine

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]