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

Abstract

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)]·3H2O (1), [Co(6-mpa)(dipya)Cl2]·2H2O (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 wavenumbers, electronic spectral behaviors and major contributions to the electronic transitions for the complexes 1–3. Their effects on α-glucosidase activity were evaluated. All complexes inhibited α-glucosidase with the IC50 values ranging from 513.10 to >600 μM. 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.