多巴胺盐酸盐与茶碱的相互作用

Study on the interactions of dopamine hydrochloride with theophylline

采用电化学循环伏安法(CV)、密度泛函理论(DFT)、分子中的原子理论(QTAIM)和自然键轨道(NBO)分析研究了多巴胺盐酸盐(DH)与茶碱(TP)在水溶液和PBS缓冲溶液中的相互作用。混合体系中DH氧化还原电位的变化表明:DH与TP之间存在氢键作用。DFT与QTAIM分析结果表明:DH中酚羟基、氨基正离子、苯环及侧链上的氢原子可以与TP六元环上的羰基氧原子及五元环上的氮原子形成分子间氢键,其中DH酚羟基上的氢原子是主要的作用位点。NBO结果进一步证明了氢键作用的存在。

The interaction of dopamine hydrochloride(DH)with theophyline(TP)was investigated in aqueous solution and PBS buffer solution by cyclic voltammetry(CV),density functional theory(DFT),quantum theory of atoms in molecules(QTAIM)and natural bond orbital(NBO).Changes in the anodic and cathodic peak potentials of DH in mixed system indicated that there existed hydrogen bonding between DH and TP.DFT and QTAIM results demonstrated that hydrogen bonding was formed by the H atoms of phenolic hydroxyls,HN+3,benzene ring and the side chain of DH with the O atoms on the carboxyl groups(six-membered ring)and N atom(five-membered ring)of TP.Moreover,the H atoms on the phenolic hydroxyl group of DH were the main interaction sites.The NBO results also demonstrated the existence of hydrogen bonding.