Designing and Exploration of the Biological Potentials of Novel Centrosymmetric Heteroleptic Copper(II) Carboxylates

Copper(II) complexes with a general formula [Cu-2(3,4-F2C6H3CH2COO)(4)(L)(2)], where L = 2-methylpyridine (1) and 3-methylpyridine (2), are reported here. The FTIR spectra of the complexes confirmed the bridging bidentate coordination mode of the carboxylate ligand. The low (475 and 449 cm(-1)) and strong (727 & 725 cm(-1)) intensity bands in the FTIR spectra, due to Cu-N stretches and pyridyl ring vibrations, confirmed coordination of the 2-/3-methyl pyridine co-ligands in complexes 1 and 2, respectively. A binuclear paddlewheel structural arrangement with a square pyramidal geometry was confirmed for copper atoms in the complexes via single-crystal X-ray analysis. The DPPH, (OH)-O-center dot radical, and alpha-amylase enzyme inhibition assays showed higher activities for the complexes than for the free ligand acid. The binding constant (K-b = 1.32 x 10(5) for 1 and 5.33 x 10(5) for 2) calculated via UV-VIS absorption measurements and docking scores (-6.59 for 1 and -7.43 for 2) calculated via molecular docking showed higher SS-DNA binding potential for 2 compared to 1. Viscosity measurement also reflected higher DNA binding ability for 2 than 1. Both complexes 1 and 2 (docking scores of -7.43 and -6.95, respectively) were found to be more active inhibitors than the free ligand acid (docking score of -5.5159) against the target alpha-amylase protein. This in silico study has shown that the herein reported compounds follow the rules of drug-likeness and exhibit good potential for bioavailability.

Automated summary

Copper(II) complexes were synthesized and characterized in this study. The complexes exhibited higher activity than the free ligand acid, showing potential as drugs. They also showed strong DNA binding ability and inhibitory activity against alpha-amylase. These compounds exhibited drug-likeness properties and good bioavailability potential.