Evaluation of biological activities of cobalt(II) and copper(II) complexes synthesized from methylcarboxylate and amino alcohol ligand mixtures: spectroscopic, structural and docking studies

Two cobalt(II) and copper(II) complexes, [Co-2(PDCA)(mu-PDCA)(H2O)(5)]center dot 2H(2)O (1); H(2)PDCA: 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 PDCA(2-) 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 H(2)PDCA 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.