3-吡啶基醚类化合物的分子全息QSAR研究

采用分子全息定量构效关系(HQSAR, hologram quantitative structure-activity relationship)方法, 研究了28个3-吡啶基醚类化合物对乙酰胆碱α4β2受体的亲和性与它们的分子结构之间的关系, 讨论了分子碎片大小、分子碎片亚结构类型以及分子全息长度对QSAR的影响, 得到了较好的HQSAR模型, 模型的交叉验证系数平方q²＝0.670, 非交叉相关系数平方r²＝0.965, 偏差S＝0.093. 利用HQSAR的颜色编码, 对化合物中不同基团对亲和活性的影响进行了讨论, 对新配体的合成具有一定的指导作用.

Molecular Hologram QSAR Study of 3-Pyridyl Ether Analogues

Using hologram quantitative structure-activity relationship (HQSAR) techniques, the QSAR of 28 3-pyridyl ether compounds was investigated between their binding affinity to α4β2 nicotinic acetylcholine receptor and the structure of these compounds. The influences of parameters of molecular fragment size, fragment substructural type and molecular hologram length on the HQSAR models were considered. The obtained optimized HQSAR model was statistically significant with the LOO coefficient square q²＝0.670, non-cross validated coefficient square r²＝0.965 and the standard error S＝0.093. Based on such an optimized HQSAR model, the effect of different group on the binding affinity of compound was studied using HQSAR color code, which could provide useful guideline for next synthesis of novel ligand.