Supramolecular G-quadruplexes (SGQs) are formed via the cation promoted self-assembly of guanine derivatives into stacks of planar hydrogen-bonded tetramers. Here, we present results on the formation of SGQs made from the 8-(m-acetylphenyl)-2′-deoxyguanosine (mAGi) derivative in the presence of various mono- and divalent cations. NMR and HR ESI-MS data indicate that varying the cation can efficiently tune the molecularity, the fidelity and stability (thermal and kinetic) of the resulting SGQs. The results show that, parallel to the previously reported potassium-templated hexadecamer (mAGi16·3K+), Na+, Rb+ and NH4+ also promote the formation of similar supramolecules with high fidelity and molecularity. In contrast, the divalent cations Pb2+, Sr2+ and Ba2+ template the formation of octamers (mAGi8), with the latter two inducing higher thermal stabilities. Molecular dynamics simulations for the hexadecamers containing monovalent cations enabled critical insights that help explain the experimental observations.

中文翻译：

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用单价和二价阳离子调节超分子 G-四链体

超分子 G-四联体 (SGQ) 是通过阳离子促进鸟嘌呤衍生物自组装成平面氢键四聚体堆叠形成的。在这里，我们展示了在各种单价和二价阳离子存在下由 8-(m-乙酰苯基)-2'-脱氧鸟苷 (mAGi) 衍生物制成的 SGQ 的形成结果。NMR 和 HR ESI-MS 数据表明，改变阳离子可以有效地调整所得 SGQ 的分子度、保真度和稳定性（热和动力学）。结果表明，与之前报道的钾模板化十六聚体 (mAGi16·3K+) 平行，Na+、Rb+ 和 NH4+ 也促进了类似的具有高保真度和分子量的超分子的形成。相反，二价阳离子 Pb2+、Sr2+ 和 Ba2+ 模板了八聚体 (mAGi8) 的形成，后两者具有更高的热稳定性。含有单价阳离子的十六聚体的分子动力学模拟提供了有助于解释实验观察结果的关键见解。