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目的 建立NMDA受体甘氨酸位点拮抗剂的三维构效关系 (3D QSAR)模型。方法和结果 使用比较分子场分析法 (CoMFA)建立的 3D QSAR模型 ,交叉验证回归系数R2 cv、非交叉验证回归系数R2 和标准偏差SEE分别为 0 6 5 0 ,0 940和 0 330 ,说明系列化合物分子周围立体场和静电场的分布与生物活性间存在良好的相关性。结论 所得模型较好的模拟了受体结合腔穴的立体和静电性质 ,可用于综合解释已报道的甘氨酸位点拮抗剂构效关系研究结果 ,并对文献中较少或较模糊的一些区域作了新的探讨 ,可用来指导设计新的先导物分子。
Objective To establish a 3D QSAR model of NMDA receptor glycine antagonist. Methods and Results The 3D QSAR model established by Comparative Molecular Field Analysis (CoMFA), cross-validation regression coefficient R2 cv, non-cross-validation regression coefficient R2 and standard deviation SEE were 0 6 5 0, 0 940 and 0 330, respectively, There is a good correlation between the distribution of the three-dimensional field and the electrostatic field around the molecule of the compound and the biological activity. CONCLUSIONS: The obtained model better simulates the three-dimensional and electrostatic properties of the receptor-binding cavities and can be used to comprehensively explain the reported results of the structure-activity relationship of glycine-site antagonists. Some of the less or vague areas in the literature A new discussion can be used to guide the design of new lead molecules.