Synthesis, crystal structures, molecular docking, and in vitro biological activities evaluation of transition metal complexes with 4-(3,4-dichlorophenyl) piperazine-1-carboxylic acid

Abstract Three novel mononuclear complexes, [M Ⅱ ( L ) 2 ·2H 2 O], (M = Cu, Ni or Cd; HL  = 4-(3,4-dichlorophenyl)piperazine-1-carboxylic acid)were synthesized and structurally determined by single-crystal X-ray diffraction. Molecular docking study preliminarily revealed that complex 1 had potential urease inhibitory activity. In accordance with the result of calculation, in vitro tests of the inhibitory activities of complexes 1–3 against jack bean urease showed complex 1 (IC 50  = 8.17 ± 0.91  μ M) had better inhibitory activities than the positive reference acetohydroxamic acid (AHA) (IC 50  = 26.99 ± 1.43  μ M), while complexes 2 and 3 showed no inhibitory activities., kinetics study was carried out to explore the mechanism of the inhibiting of the enzyme, and the result indicated that complex 1 was a competitive inhibitor of urease. Albumin binding experiment and in vitro toxicity evaluation of complex 1 were implemented to explore its Pharmacological properties.