Synthesis, crystal structures, molecular docking, and urease inhibitory activity of transition metal complexes with 2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid

Two novel mononuclear complexes, [Cu( L ) 2 (H 2 O)]·2H 2 O ( 1 ) and [Ni( L ) 2 (H 2 O) 2 ] ( 2 ) ( HL = 2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid) were synthesized and structurally determined by single-crystal X-ray diffraction. Their inhibitory activities were tested in vitro against jack bean urease. Molecular docking was investigated to determine the probable binding mode. The experimental values and docking simulation exhibited that complex 1 had better inhibitory activity than the positive reference aceto hydroxamic acid (AHA), showing IC 50 value of 0.15±0.08 µ M, while 2 showed no inhibitory activity.