Novel Cu(II), Co(II) and Zn(II) metal complexes with mixed-ligand: Synthesis, crystal structure, alpha-glucosidase inhibition, DFT calculations, and molecular docking

Novel Cu(II), Co(II) and Zn(II) metal complexes containing 6-methylpyridine-2-carboxylic acid and 2,2'-dipyridylamine {[Cu(6-mpa)(dipya)(OAc)] center dot 3H(2)O (1), [Co(6-mpa)(dipya)Cl-2]center dot 2H(2)O (2), [Zn(6-mpa)(2)(dipya)] (3)} were synthesized for the first time. Their structural and spectroscopic analyses were performed by XRD, LC-MS/MS, FT-IR and UV-Vis spectroscopic techniques. The DFT/HSEh1PBE/6 -311G(d,p)/LanL2DZ level was also used to obtain optimal molecular geometry, vibrational wave-numbers, electronic spectral behaviors and major contributions to the electronic transitions for the complexes 1-3. Their effects on alpha-glucosidase activity were evaluated. All complexes inhibited alpha-glucosidase with the IC(50 )values ranging from 513.10 to >600 mu M. Finally, in order to display interactions between the synthesized complexes (1-3) and target protein (the template structure S. cerevisiae isomaltase), the molecular docking study was fulfilled. (C) 2019 Elsevier B.V. All rights reserved.