A compartmental Schiff base ligand, 2,2′-((((((2-hydroxypropane-1,3-diyl)bis(oxy))bis(2,1-phenylene))bis(methylene))bis(azanylylidene))bis(methanylylidene))bis(4-bromophenol) (H₃L^Br) and its complexes with cobalt(II), copper(II) and zinc(II) including, [Co(HL^Br)] (1), [Cu₂(L^Br)(μ-1,3-OAc)]·MeOH (2) and [Zn(HL^Br)] (3) were prepared using template synthesis and characterised by elemental analysis, FT-IR and ¹H NMR spectroscopies and single-crystal X-ray diffraction. In the structure of complexes 1 and 3 the metal atom has a MN₂O₂ environment with tetrahedral geometry while complex 2 has a binuclear structure with a MNO₄ environment and square planar geometry around the copper atom. The ability of all compounds to interact with the nine biomacromolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS and Top II) are investigated by docking calculations. For examination of the docking results, the in vitro activities of eight compounds against the human leukemia cell line K562 was investigated by evaluation of IC₅₀ values and mode of cell death (apoptosis).

中文翻译：

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无环对称区室席夫碱配体及其 Co(ii)、Cu(ii) 和 Zn(ii) 配合物抗癌活性的理论和实验研究†

隔室席夫碱配体，2,2'-((((((2-羟基丙烷-1,3-二基)双(氧基))双(2,1-亚苯基))双(亚甲基))双(氮杂亚甲基) )bis(methanylylidene))bis(4-bromophenol) (H ₃ L ^Br ) 及其与钴( II )、铜( II ) 和锌( II ) 的配合物，包括 [Co(HL ^Br )] ( 1 )、[采用模板合成制备Cu ₂ (L ^Br )(μ-1,3-OAc)]·MeOH ( 2 ) 和[Zn(HL ^Br )] ( 3 )，并通过元素分析、FT-IR和¹ H NMR表征光谱和单晶 X 射线衍射。在配合物的结构中在图1和3中，金属原子具有具有四面体几何形状的MN ₂ O ₂环境，而络合物2具有具有MNO ₄环境和围绕铜原子的方形平面几何形状的双核结构。通过对接计算研究了所有化合物与九种生物大分子（BRAF 激酶、CatB、DNA 促旋酶、HDAC7、rHA、RNR、TrxR、TS ​​和 Top II）相互作用的能力。为了检查对接结果，通过评估IC ₅₀值和细胞死亡（凋亡）模式来研究八种化合物对人白血病细胞系K562的体外活性。