Synthesis, crystal structures, molecular docking, in vitro monoamine oxidase-B inhibitory activity of transition metal complexes with 2-{4-[bis (4-fluorophenyl)methyl]piperazin-1-yl} acetic acid

Three novel complexes, [Cu( L ) 2 (H 2 O)]( 1 ), [Zn( L ) 2 (H 2 O) 2 ]·CH 3 OH·1.5H 2 O( 2 ), and [Ni( L ) 2 (H 2 O) 1.8 ]·CH 3 OH·1.2H 2 O ( 3 ) (HL = 2-{4-[bis(4-fluorophenyl)methyl]pipera-zin-1-yl} acetic acid), were synthesized and structurally determined by single-crystal X-ray diffraction. Molecular docking study preliminarily revealed that complex 1 had potential Monoamine oxidase B inhibitory activity. All acquired compounds were tested against rat brain MAO-B in vitro. In accordance with the result of calculation, it showed complex 1 (IC 50  = 1.85 ± 0.31  μ M) have good inhibitory activity against MAO-B at the same micromolar concentrations with positive control Iproniazid Phosphate (IP, IC 50  = 7.59 ± 1.17  μ M). These results indicated that complex 1 was a potent MAO-B inhibitor.