Synthesis, crystal structures, molecular docking and urease inhibitory activity of nickel(II) complexes with 3-pyridinyl-4-amino-5-mercapto-1,2,4-triazole.

Three novel complexes, [Ni II (dpp) 2 (L) 2 ] ( 1 ), [Ni II (eda) 2 (L) 2 ] ( 2 ) and [Ni II (deda) 2 (L) 2 ] ( 3 ) (L = 3-pyridinyl-4-amino-5-mercapto-1,2,4-triazole, dpp = 1,3-diaminopropane, eda = ethanediamine, deda = N,N-dimethyl ethylenediamine), were synthesized by reacting 3-pyridinyl-4-amino-5-mercapto-1,2,4-triazole with diamines and nickel(II) salt. The complexes were structurally determined by single-crystal X-ray diffraction. The inhibitory activity was tested in vitro against jack bean urease. Molecular docking was investigated to insert complexes into the crystal structure of jack bean urease at the active site to determine the probable binding mode. The experimental values and docking simulation exhibited that complexes 1 , 2 , 3 had better inhibitory activity than the positive reference acetohydroxamic acid, showing IC 50 values of 48.16, 32.35 and 15.22 μM, respectively. These complexes exhibited inhibitory activities as potent urease inhibitor. [ABSTRACT FROM AUTHOR]