Abstract The macrocyclic copper complex, [Cu(ACE)(NO3)2] (ACE = 1,3,6,10,12,15-hexaazatricyclo[13.3.1.16,10]eicosane), was synthesized by template condensation from a mixture of N1-(2-aminoethyl)-1,3-diaminopropane, formaldehyde and copper(II) nitrate. Replacement of the nitrate with thiocyanato and azido ligands gives [Cu(ACE)NSC]NSC (2) and the 1D-coordination polymer, [Cu(ACE)(μ-N3)]n[N3]n (3), respectively. Complex 1, [Cu(ACE)(NO3)]NO3, is an intermediate product in which one of the nitrate ions is separated from its parent molecule. The formation of 1 allowed us to conclude that the mechanism of ion exchange in the parent molecule is similar to SN1. These complexes have been characterized by FT-IR spectroscopy and X-ray crystallography. In the crystal structures of 1 and 2, the copper(II) ion has a distorted square pyramidal geometry in which the N4-donor ACE ligand lies on the equatorial plane and other ligand occupies the axial position. The copper(II) ion in 3 has an octahedral geometry, coordinating to one ACE ligand in the equatorial plane and two N-donor bridging azido groups in the axial positions. In all structures, owing to the Jahn-Teller effect, the coordinated bond length of the axial position is longer than the equatorial ones. The ability of the ACE ligand and its complexes 1 and 2, along with their analogues, to interact with 10 selected biomacromolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS, Top II and B-DNA) was investigated by docking calculations and compared with that of doxorubicin.

中文翻译：

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含有二氮杂环嘧啶配体的大环铜 (II) 配合物：光谱、结构和对接研究

摘要 大环铜配合物[Cu(ACE)(NO3)2]（ACE = 1,3,6,10,12,15-六氮杂三环[13.3.1.16,10]二十烷）是通过模板缩合反应合成的N1-(2-氨基乙基)-1,3-二氨基丙烷、甲醛和硝酸铜(II)。用硫氰酸根和叠氮基配体替换硝酸盐分别得到 [Cu(ACE)NSC]NSC (2) 和一维配位聚合物 [Cu(ACE)(μ-N3)]n[N3]n (3)。复合物 1，[Cu(ACE)(NO3)]NO3，是一种中间产物，其中一个硝酸根离子与其母分子分离。1 的形成使我们能够得出结论，母体分子中的离子交换机制与 SN1 相似。这些配合物已通过 FT-IR 光谱和 X 射线晶体学表征。在1和2的晶体结构中，铜 (II) 离子具有扭曲的四角锥几何形状，其中 N4 供体 ACE 配体位于赤道平面上，其他配体占据轴向位置。3 中的铜 (II) 离子具有八面体几何形状，与赤道平面中的一个 ACE 配体和轴向位置的两个 N 供体桥连叠氮基团配位。在所有结构中，由于 Jahn-Teller 效应，轴向位置的协调键长比赤道位置长。ACE 配体及其复合物 1 和 2 及其类似物与 10 种选定生物大分子（BRAF 激酶、CatB、DNA 旋转酶、HDAC7、rHA、RNR、TrxR、TS、Top II 和 B-DNA）相互作用的能力通过对接计算进行研究并与多柔比星进行比较。