甲基多巴对映异构体计算机模拟的研究  

Computer simulation study on the S-methyl dopa and R-methyl dopa

作　　者：戴洪厚[1] 毕慧敏[1] 刘妍[1] 谢鹏涛[1] 高玉红[1] 

机构地区：[1]邯郸学院化学系,河北邯郸056002

出　　处：《计算机与应用化学》2010年第5期631-634,共4页Computers and Applied Chemistry

基　　金：河北省科学技术研究与发展指导计划项目(07276433);邯郸市科学技术研究与发展指令计划(0823108064-3);邯郸学院博士硕士科研启动经费项目(2007009)

摘　　要：甲基多巴是具有旋光性的多巴类物质,其中S-甲基多巴是1种广泛应用的降压药物,而甲基多巴的外消旋体需要2倍剂量方可达到正常的降压作用。运用量子化学法,计算甲基多巴对映异构体的分子结构及能量,证明S-甲基多巴的能量比R-甲基多巴略高。分别以甲基多巴对映异构体为模板分子,甲基丙烯酸(MAA)和丙烯酰胺(AM)为功能单体,模拟和探讨不同功能单体对甲基多巴的选择性,结果显示MAA和AM的印迹效应都比较好,MAA与模板分子所形成复合物其结合能较AM略大。该模型稳定性和预测能力俱佳,它为混旋甲基多巴的拆分打下理论基础。Methyldopa is a widely used antihypertensive medicine. S-methyl dopa was more effective than R -methyl dopa effective, the geometry conformation and energy of S-methyl dopa and R-methyl dopa were given. By theoretical calculations on the compounds, the energy of S-methyl dopa is higher than that of R-methyl dopa. The geometry optimization, energy and binding energy of imprinted molecule with functional monomer was studied by Gaussian 03. The template molecule were S-methyl dopa and R-methyl dopa, Metha- crylic acid （MAA） and Acrylamide （AM） as functional monomer, respectively. The order of the binding energy of methyl dopa with the above monomers was discussed, and the highest binding energy is of MAA. The model with good stability and predictability, and it provided valuable basic data for designing and optimizing treatment process.

关 键 词：甲基多巴 印迹聚合物 计算机模拟 

分 类 号：O641[理学—物理化学]