原卟啉原IX的构象分析  

Conformational Analyses of Protox IX

作　　者：王瑾玲[1] 李爱秀[2] 马世坤[3] 缪方明[1] 

机构地区：[1]天津师范大学晶体化学研究所,天津300074 [2]中国人民解放军武警部队医学院,天津300162 [3]天津医科大学,公共卫生学系,天津300073

出　　处：《Chinese Journal of Structural Chemistry》2001年第1期64-68,共5页结构化学（英文）

基　　金：天津市科委资助项目! (9836 0 2 911)

摘　　要：在合理药物设计方法中 ,当靶标酶的三维结构未知时 ,对其底物进行构象分析 ,特别是确定其活性构象 ,对阐明靶标酶活性中心的空间形状和作用位点具有十分重要的意义。我们曾利用距离比较法确定了原卟啉原氧化酶的底物—原卟啉原IX的活性构象 ,本文从构象分析的角度对 4种不同构象的原卟啉原IX分子与二苯醚类分子的晶体学构象进行了几何参数的比较和分析 。In the reasonable drug molecular design,analyzing the conformations of the substrate without three dimension structure and confirming its active conformation are very important to illustrate the spatial shape and active site of target enzyme. The active conformation of protoporphyrinogen IX (substrate of protoporphyrinogen oxidase) has been established using the Distance Comparisons (DISCO) method. In this paper, four different conformational molecules of Protogen IX and crystal molecule of diphenylethers(AF) are analyzed by comparing their geometry parameters. The results show the lower energy active conformation from the DISCO model is more reasonable.\;

关 键 词：原卟啉原IX 距离比较法 活性构象 构象分析 药物设计 二苯醚 除草剂 

分 类 号：TQ450.1[化学工程—农药化工]