A density functional theory investigation into the binding of the antioxidants ergothioneine and ovothiol to copper.

De Luna P.; Bushnell E.A.C.; Gauld J.W.

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A density functional theory investigation into the binding of the antioxidants ergothioneine and ovothiol to copper.

机译：密度泛函理论研究抗氧化剂麦角硫氨酸和蛋硫醇与铜的结合。

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The ability of hybrid, nonhybrid and meta-GGA density functional theory (DFT) based methods (B3LYP, BP86, M06 and M06L) to provide reliable structures and thermochemical properties of biochemically important Cu(I)/(II) ···ESH (ergothioneine) and ···OSH (ovothiol) has been assessed. For all functionals considered, convergence in the optimized structures and Cu(I)/(II)···S/N bond lengths is only obtained using the 6-311+G(2df,p) basis set or larger, with the nonhybrid DFT method BP86 appearing, in general, to provide the most reliable structures. The reduction potentials associated with the reduction of Cu(II) to Cu(I) when complexed with either OSH and ESH were also determined. The implications for their ability to thus help protect against Cu-mediated oxidative damage are discussed. Importantly, the binding of OSH and ESH with Cu ions disfavors Cu(I)/Cu(II) recycling by increasing the reduction potential for the Cu(II) to Cu(I) reduction and as a result, inhibits the potential oxidative damage caused by such Cu ions.

机译：基于混合，非杂交和基于meta-GGA密度泛函理论（DFT）的方法（B3LYP，BP86，M06和M06L）能够提供具有生化重要性的重要Cu（I）/（II）···ESH的可靠结构和热化学性质的能力（麦角硫因）和OSH（卵硫醇）已被评估。对于所有考虑的功能，仅使用6-311 + G（2df，p）基集或更大的基数（非杂化）才能获得优化结构和Cu（I）/（II）···S / N键长的收敛通常，DFT方法BP86似乎提供了最可靠的结构。还确定了与OSH和ESH复合时与Cu（II）还原为Cu（I）相关的还原电位。讨论了它们有助于防止铜介导的氧化损伤的能力。重要的是，OSH和ESH与Cu离子的结合不利于Cu（I）/ Cu（II）的循环利用，因为它增加了Cu（II）还原为Cu（I）的还原电位，因此抑制了潜在的氧化损伤通过这种铜离子。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2013年第19期|共9页
作者
De Luna P.; Bushnell E.A.C.; Gauld J.W.;
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antioxidants ergothioneine; ovothiol; DFT;

机译：抗氧化剂麦角硫氨酸;卵硫醇;DFT;

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1. A density functional theory investigation into the binding of the antioxidants ergothioneine and ovothiol to copper. [J] . De Luna P., Bushnell E.A.C., Gauld J.W. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2013,第19期

机译：密度泛函理论研究抗氧化剂麦角硫氨酸和蛋硫醇与铜的结合。
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A density functional theory investigation into the binding of the antioxidants ergothioneine and ovothiol to copper.

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