Syntheses, crystal structures, DFT, molecular docking and inhibition studies of jack been urease by nickel (II) and copper (II) Schiff base complexes

Abstract

Ni (II) and Cu (II) complexes [Ni(L)2] (1) and [Cu(L)2].H2O (2) was synthesized using a Schiff base (HL) ligand which was formed by 5-bromosalicylaldehyde with 2-methoxybenzeneamine. The crystal structure of the ligand and its complexes were determined through crystal X-ray diffraction. The most plausible geometry for the 1:2 complexes appeared to be distorted octahedral. The TG–DTA analysis of complex (1) and (2) exhibits an exothermic peaks at around 367–393 °C. Their inhibition studies was performed on urease. Complex (1) and (2) can inhibit urease activity, with IC50 values of 2.10 ± 0.06 and 2.10 ± 0.10 µmol L−1, respectively. Their DFT study were also discussed.