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首页> 外文期刊>RSC Advances >The A·T(rWC)/A·T(H)/A·T(rH) ? A·T*(rwWC)/A·T*(wH)/A·T*(rwH) mutagenic tautomerization via sequential proton transfer: a QM/QTAIM study
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The A·T(rWC)/A·T(H)/A·T(rH) ? A·T*(rwWC)/A·T*(wH)/A·T*(rwH) mutagenic tautomerization via sequential proton transfer: a QM/QTAIM study

机译：A·T（rWC）/ A·T（H）/ A·T（rH）≥通过顺序质子转移进行A·T *（rwWC）/ A·T *（wH）/ A·T *（rwH）致突变互变异构：一项QM / QTAIM研究

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In this study for the first time we have revealed by QM and QTAIM calculations at the MP2/aug-cc-pVDZ//B3LYP/6-311++G(d,p) level of QM theory the novel routes of the mutagenic tautomerization of three biologically important A·T DNA base pairs – reverse Watson–Crick A·T(rWC), Hoogsteen A·T(H) and reverse Hoogsteen A·T(rH) – followed by their rebuilding into the wobble (w) A·T*(rw _(WC) ), A·T*(w _(H) ) and A·T*(rw _(H) ) base mispairs by the participation of the mutagenic tautomers of the DNA bases (denoted by asterisk) and vice versa , thus complementing the physico-chemical property of the canonical A·T(WC) Watson–Crick DNA base pair reported earlier (Brovarets' et al. , RSC Adv. , 2015, 5 , 99594–99605). These non-dissociative tautomeric transformations in the classical A·T(rWC), A·T(H) and A·T(rH) DNA base pairs proceed similarly to the canonical A·T(WC) DNA base pair via the intrapair sequential proton transfer with shifting towards major or minor grooves of DNA followed by further double proton transfer along the intermolecular H-bonds and are controlled by the plane symmetric and highly stable transition states – tight ion pairs formed by the A ~(+) nucleobase, protonated by the N1/N7 nitrogen atoms, and T ~(?) nucleobase, deprotonated by the N3H imino group. Comparison of the estimated populations of the tautomerised states (10 ~(?21) to 10 ~(?14) ) with similar characteristics for the canonical A·T(WC) DNA base pair (10 ~(?8) to 10 ~(?7) ) leads authors to the conclusion, that only a base pair with WC architecture can be a building block of the DNA macromolecule as a genetic material, which is able for the evolutionary self-development. Among all four classical DNA base pairs, only A·T(WC) DNA base pair can ensure the proper rate of the spontaneous point errors of replication in DNA.
机译：在本研究中，我们首次通过QM理论的MP2 / aug-cc-pVDZ // B3LYP / 6-311 ++ G（d，p）水平的QM和QTAIM计算揭示了诱变互变异构的新途径三个生物学上重要的A·T DNA碱基对–反向Watson–Crick A·T（rWC），Hoogsteen A·T（H）和反向Hoogsteen A·T（rH）–随后将它们重建为摆动（w）A ·T *（rw _（WC）），A·T *（w _（H））和A·T *（rw _（H））碱基错配是由于DNA碱基的诱变互变异构体的参与（表示为星号），反之亦然，因此补充了先前报道的规范A·T（WC）Watson-Crick DNA碱基对的物理化学性质（Brovarets等人，RSC Adv。，2015，5，99594-99605）。在经典A·T（rWC），A·T（H）和A·T（rH）DNA碱基对中，这些非解离互变异构体的转化与经典A·T（WC）DNA碱基对通过内对顺序进行的过程相似质子转移，并转移至DNA的主要或次要槽，然后沿分子间的H键进一步进行双质子转移，并受平面对称和高度稳定的过渡态控制-由A〜（+）核碱基形成的紧密离子对被质子化由N1 / N7氮原子和T〜（α）核碱基组成，并由N3H亚氨基取代。典范A·T（WC）DNA碱基对（10〜（？8）至10〜（）的相似特征的互变异构状态的估计种群（10〜（？21）至10〜（？14））的比较？7））导致作者得出结论，只有具有WC结构的碱基对可以作为作为遗传物质的DNA大分子的构建基块，从而能够进化自我发展。在所有四个经典DNA碱基对中，只有A·T（WC）DNA碱基对可确保DNA中自发点错误的正确复制率。

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