3-(6-溴吡啶-2)-2-(2,6-二氟苯)-噻唑酮-4的电子结构与抗HIV活性

Electronic Structure and Anti-HIV Activities of -(6-Bromo-Pyridin-2-yl)-2-(2,6-Difluoro-Phenyl)-Thiazolidin-4-one

采用AM1方法,对3-(6-溴吡啶-2)-2-(2,6-二氟苯)-噻唑酮-4(BPDFTZO)进行了量子化学计算,给出了分子的几何构型、前沿分子轨道组成与能级、前沿轨道电子密度、原子的净电荷、键级等参数.结果表明:BPDFTZO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等原子很可能是其与RT酶作用的活性位点.

Study on the quantum chemical calculations was performed by means of AM1 method for 3-(6-Bromo-pyridin-2-yl)-2-(2,6-difluoro-phenyl)-thiazolidin-4-one (signed BPDFTZO). The parameters of the structure and electron, such as conformation, constituents of frontier molecular orbitals and their eigenvalues, atomic frontier electron densities, atomic net charge, bond orders etc, were obtained. It was found that the stabilized conformation of BPDTZO is a 揵utterfly-like?shape and the atoms, such as 3-position nitrogen atom and 5-posotion carbon atom of the thiazolidin-4-one, 4-posittion carbon atom of the pyridine etc, are possible reacting sites between BPDTZO and RR.