【摘要】 使用循环伏安法、密度泛函理论、分子中的原子理论及自然键轨道分析分别研究了多巴胺盐酸盐(DH)与加巴喷丁、安替比林的相互作用。水溶液及PBS缓冲溶液中的电化学结果表明:加巴喷丁和安替比林均可与DH形成氢键,使DH的电氧化过程难以进行。理论计算也进一步证明了上述混合体系中氢键作用的存在,其主要作用位点为加巴喷丁中的氮/氧原子、安替比林中的氧原子及DH酚羟基上的氢原子。更多还原

【Abstract】 The interactions of gabapentin and antipyrine respectively with dopamine hydrochloride(DH)were studied by cyclic?voltammetry,density functional theory methods,atoms in molecules and natural bond orbital analyses.The electrochemical results of DH in aqueous solution and phosphate buffer saline solution showed that the hydrogen bonding were formed in the two mixed systems,which resulting in the electro-oxidation reaction of DH become more difficult.The existence of hydrogen bonding in above mixed systems were further confirmed by quantum chemical calculations,in addition,the main interaction sites are N/O atoms of gabapentin,the O atom of antipyrine and the H atom on the phenolic hydroxyl of DH.更多还原