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The interaction of NOTA as a bifunctional chelator with competitive alkali metal ions: a DFT study

机译：NOTA作为具有竞争性碱金属离子的双官能螯合剂的相互作用：DFT研究

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摘要

1,4,7-Triazacyclononane-1,4,7-triacetic acid (NOTA) is a key chelator for radiolabelling pharmaceuticals. The ability of alkali metals in the human body to complex with NOTA and compete with radiometals can influence the radiolabelling process. The focus of the present work is to evaluate the NOTA-alkali metal complexation with density functional theory (B3LYP functional) using the 6-311+G(2d,2p) basis set for Li+, Na+ and K+ and Def2-TZVPD for Rb+. Two NOTA-ion conformations are reported in the study: 'A' where six NOTA hetero atoms (N, O) are in close proximity to the cation, and 'B', where four NOTA hetero-atoms interact with the cation. Interaction and relaxation energies, Gibbs free energies and entropies show that the stability of NOTA-ion complexes decreases down the group of the periodic table. Implicit water solvation affects the NOTA-ion complexation, causing a decrease in the stability of the system. NBO analysis performed through the natural atomic charges (NAC) and second order perturbation analysis reveals charge transfer between NOTA and alkali metals. The theoretical H-1 NMR chemical shifts of NOTA, in vacuum and water media, are in good agreement with experiments, these values being influenced by the presence of the ions, which have a deshielding effect on the protons of NOTA. Global scalar properties, such as HOMO/LUMO energies, DELUMO-HOMO gap, and chemical hardness and softness, show that the chemical stability of NOTA-alkali metal complexes decreases down the periodic table. This study sheds light on the impact of competing alkali metal ions to the radiolabelling efficiency of NOTA.
机译：1,4,7-三氮杂萘醌-1,4,7-三乙酸（Nota）是用于放射性标记药物的关键螯合剂。碱金属在人体中与NOTA复合物的能力，并与放射性摩量竞争会影响放射性标记过程。本作本作的重点是使用6-311 + G（2D，2P）基于Li +，Na +和K +和RB +的DEF2-TZVPD来评估与密度官能理论（B3LYP功能）的NOTA-alkali金属络合。在研究中报道了两种Nota离子构象：'a'，其中六个Nota杂原子（n，o）紧邻阳离子和'b'，其中四个Nota杂菌原子与阳离子相互作用。相互作用和放松能量，吉布斯自由能量和熵表明，NOTA离子复合物的稳定性降低了周期表的组。隐式水溶性影响Nota离子络合，导致系统稳定性降低。通过天然原子电荷（NAC）和二阶扰动分析进行的NBO分析显示NOTA和碱金属之间的电荷转移。 Nota，真空和水介质的理论H-1 NMR化学位移与实验吻合良好，这些值受到离子存在的影响，其对NOTA质子具有脱漂。全球标量性质，如同性恋/卢比能量，DELUMO-HOMO间隙和化学硬度和柔软性，表明NOTA-alkali金属配合物的化学稳定性降低了周期性表。本研究揭示了竞争碱金属离子对NOTA放射性标记效率的影响。

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  • 来源
    《RSC Advances》 |2016年第83期|共12页
  • 作者

    Adeowo F. Y.; Honarparvar B.; Skelton A. A.;

  • 作者单位

    Univ KwaZulu Natal Sch Pharm &

    Pharmacol Discipline Pharm Sch Hlth Sci ZA-4001 Durban South Africa;

    Univ KwaZulu Natal Sch Pharm &

    Pharmacol Discipline Pharm Sch Hlth Sci ZA-4001 Durban South Africa;

    Univ KwaZulu Natal Sch Pharm &

    Pharmacol Discipline Pharm Sch Hlth Sci ZA-4001 Durban South Africa;

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  • 正文语种 eng
  • 中图分类 化学;
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