2-（2，6-二氟苯基）-3-（6-溴-2-吡啶基）-4噻唑酮的电子结构及构效关系研究

A Study on Electronic Structure and Structure -Activity Relationship of 2-(2,6-Difluoro -Phenyl)-3-(6-Bromo -Pyridin-2-yl)-Thiazolidin-4-one

应用AM1方法，对2-(2，6-二氟苯基)-3-(6-溴-2-吡啶基)-4噻唑酮进行了量子化学计算，得到该分子的空间构型和电子结构的信息，据此推测出它的活性部位，并探讨其结构一活性关系．结果表明该分子的稳定构型呈蝴蝶状，噻唑酮环上的3位N、5位C和吡啶环的4位C等原子很可能是该分子与RT酶作用的活性位点．

The AM1 calculation was undertaken for 2-(2,6-difluoro-phenyl)-3-(6-Bromo-pyridin-2-yl)-thiazolidin-4-one and the information of conformation and electonic structures was obtained.Their active sites were determined and their structure-activity relationship was discussed.It was found that the stabilized conformation of DFPBPTZO is a 'butterfly-like'shape and the atoms such as 3-position nitrogen atom and 5-position carbon atom of the thiazolidin-4-one and ,4-position carbon atom of the pyridine are possible reacting sites between DFPBPTZOand RT.