PAMAM树状大分子的合成及其计算机模拟  

Synthesis and Simulation of PAMAM Dendrimer

作　　者：唐静成[1] 叶玲[1] 彭亚光[1] 张亮仁[2] 

机构地区：[1]首都医科大学化学生物学与药学院 [2]北京大学药学院

出　　处：《首都医科大学学报》2005年第2期156-158,共3页Journal of Capital Medical University

基　　金：北京市科技新星(954812000);北京市教委科技发展计划(00KJ 107)资助项目

摘　　要：目的　利用分子模拟确定G3、G4和G5PAMAM树状大分子精确的3D结构。方法　在SGI Octane2计算机工作站下,用Insight II 2000软件模拟了真空条件下树状大分子的空间结构。结果　G3 到G5PAMAM树状大分子结构从开放、不对称结构向闭合、对称结构转变,因此,G5PAMAM树状大分子内部有空腔外部有氨基活性官能团。结论　计算机模拟研究表明:G5PAMAM树状大分子是一类具有空间三维结构且高度有序的球状高分子化合物,其内部空腔和外表面官能团为结合大量和不同种类的药物分子提供了可能。Objective The 3-Dimensional structure of G3, G4, and G5 PAMAM dendrimers were investigated by molecular dynamic simulation. Methods Simulation was performed on SGI Octane2 workstation. Specifically, Insight II 2000 software was employed to simulate the structure of PAMAM dendrimers under vacuum condition. Results With the increasing of the generation (G3～G5), the Dendrimers undergoes a transition from an opener, asymmetrical structure to a more compact, symmetrical global structure. Thus, for G5 PAMAM dendrimer, it has large amount of external amine groups and internal cavities as well. Conclusion The computational simulation data show that G5 PAMAM is a highly ordered, 3-demensional global macromolecule. The internal cavities and external functional groups offer G5 PAMAM dendrimer a great potential as carrier for various drugs.

关 键 词：PAMAM树状大分子 INSIGHT 计算机模拟研究 合成 计算机工作站 2000软件 高分子化合物 大分子结构 分子模拟 空间结构 三维结构 药物分子 官能团 不对称 G3 空腔 内部 

分 类 号：R977.22[医药卫生—药品] R969.4[医药卫生—药学]