Abstract

Two cobalt(II) and copper(II) complexes, [Co₂(PDCA)(µ-PDCA)(H₂O)₅]·2H₂O (1); H₂PDCA: pyridine-2,6-dicarboxylic acid and [Cu(DEA)(PDCA)] (2); DEA: diethanolamine, were prepared from a mixed ligand amine/PDCA methyl ester mixture and identified by elemental analysis, FT-IR spectroscopy and single-crystal X-ray diffraction. X-ray structure analysis of 1 revealed a binuclear octahedrally coordinated cobalt(II) complex formed by bridging a PDCA²⁻ between metal centers. In the mononuclear complex 2, the copper atom has an octahedral geometry with CuN₂O₄ environment formed by one DEA and one PDCA^2– ligands in mer form. The ability of the H₂PDCA and DEA ligands along with complexes 1 and 2 to interact with ten selected biomacromolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS, Top II and B-DNA) were investigated by docking studies. The results showed that the studied compounds can bind to DNA and proteins.

摘要

两种钴(II)和铜(II)配合物，[Co ₂ (PDCA)( μ -PDCA)(H ₂ O) ₅ ]·2H ₂ O ( 1 )；H ₂ PDCA：吡啶-2,6-二羧酸和[Cu(DEA)(PDCA)] ( 2 )；DEA：二乙醇胺，由混合配体胺/PDCA 甲酯混合物制备，并通过元素分析、FT-IR 光谱和单晶 X 射线衍射进行鉴定。的X射线结构分析1揭示的双核八面体通过桥接一PDCA复杂形成协调的钴（II）^2-金属中心之间。在单核配合物2 中，铜原子与 CuN 具有八面体几何形状₂ O ₄环境由一种 DEA 和一种 PDCA ^2–配体以聚体形式形成。研究了 H ₂ PDCA 和 DEA 配体以及复合物1和2与十种选定的生物大分子（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研究。结果表明，所研究的化合物可以与 DNA 和蛋白质结合。