摘要
为了更好地了解昆虫与哺乳动物GABA受体非竞争性拮抗剂印防己苦毒素位点的结构信息,采用比较分子场分析方法(CoMFA)研究了GABA受体非竞争性拮抗剂三噁二环辛烷类及相关化合物的三维定量构效关系,针对家蝇和大鼠GABA受体,分别得到CoMFA模型的交叉验证相关系q2为0.540和0.738,非交叉验证相关系数r2为0.999和0.924.CoMFA结果表明,家蝇与大鼠GABA受体存在一定的异同点,三噁二环辛烷1位取代基的体积和负电性增加不利于化合物对家蝇GABA受体活性的提高,而三噁二环辛烷4位取代基体积和正电性的增加有利于化合物对大鼠GABA受体活性的提高.
For better understanding the noncompetitive GABA antagonist picrotoxinin binding site of rat and housefly. Comparative molecular field analysis （CoMFA） was performed on a set of trioxabicyclooctanes and related analogs, the cross-validated correlation coefficient q^2 = 0. 540 and 0. 738, the non-cross-validated correlation coefficient r^2 = 0. 999 and 0. 924 were obtained from two CoMFA models for housefly and rat GABA receptors respectively. The results of CoMFA indicated that the similar and different information existed in the housefly and rat GABA receptors, bulky and negative groups are disfavored at the 1-position of trioxabicyclooctanes for housefly GABA receptor while bulky and positive groups are favored at the 4-position of trioxabicyclooctanes for rat GABA receptor.
出处
《武汉工程大学学报》
CAS
2008年第2期18-23,共6页
Journal of Wuhan Institute of Technology
关键词
GABA受体
拮抗剂
三维定量构效关系研究
比较分子场分析方法
GABAA receptor
antagonist
three-dimensional quantitative structure-activity relationships （3D-QSAR）
comparative molecular field analysis（CoMFA）
