Understanding the intermolecular interactions between nucleotides and artificial receptors is crucial to understanding the role of nucleic acids in living systems. However, direct structural evidence showing precise interactions and bonding features of a nucleoside monophosphate (NMP) with a macrocycle-based synthetic molecule has not been provided so far. Herein, we present two novel crystal structures of uridine monophosphate (UMP) and thymidine monophosphate (TMP) complexes with a macrocycle-based dinuclear receptor. Structural characterization of these complexes reveals that the receptor recognizes UMP through coordinate-covalent interactions with phosphates and π-π stackings with nucleobases and TMP through coordinate-covalent interactions with phosphate groups. Furthermore, the receptor has been shown to effectively bind nucleoside monophosphates in the order of GMP > AMP > UMP > TMP > CMP in water at physiological pH, as investigated by an indicator displacement assay.

中文翻译：

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具有双核铜（II）受体的尿苷单磷酸酯（UMP）和胸苷单磷酸酯（TMP）的超分子组装。

理解核苷酸和人工受体之间的分子间相互作用对于理解核酸在生命系统中的作用至关重要。然而，到目前为止，还没有提供直接的结构证据，显示核苷一磷酸酯（NMP）与基于大环的合成分子的精确相互作用和键合特征。在这里，我们提出了尿苷单磷酸酯（UMP）和胸苷单磷酸酯（TMP）配合物与基于大环的双核受体的两个新颖的晶体结构。这些复合物的结构表征表明，受体通过与磷酸盐的配位-共价相互作用以及与核碱基的π-π堆积和与磷酸盐基团的配位-共价相互作用识别TMP来识别UMP。此外，