原卟啉原IX的构象分析

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 ,结果进一步证实了距离比较法所确定的活性构象更为可靠

Conformational Analyses of Protox IX

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.