1-(2-羟基-3,5-二溴苯亚甲基)-4-羟基氨基脲的抗癌活性研究

Theoretical study on antitumor activities of 1-(2-Hydroxy-3,5-Dibromobenzylidene)-4-Hydroxysemi-Carbazide

采用AM1方法 ,对 1 (2 羟基 3,5一二溴苯亚甲基 ) 4 羟基氨基脲 (HDBBLHSC)进行了量子化学计算 ,给出了分子的几何构型、前沿分子轨道能级与构成、前沿轨道电子密度、原子的净电荷等参数 ,结果表明HD BBLHSC分子的稳定构型呈平面状 ,具Cs对称性 ,分子中的 0 13、N1、N3等原子很可能是其与RR发生作用时的活性位点。

The AMl calculation was undertaken for 1 (2 Hydroxy 3,5 dibromobenzylidee) 4 hydroxysemi-carbzaide(HDBBLHSC)and the parameters of geometry and electronic structure,including conformation,constituents of frontier molecular orbitals and their eigenvalues,atomic frontier electron densities,atomic net charges etc,were obtained.It was found that the stabilized conformation of HDBBLHSC is a“plane-like”shape with Cs symmetry and the atoms,such as 13-position oxygen atom and 1,3 position nitrogen atoms etc,are possible reacting active -site between HDBBLHSC and RR