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

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. [ABSTRACT FROM AUTHOR]