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

•Novel single crystals of Ni(II) complexes were synthesized with triazole derivatives.•Crystal structures were determined by single-crystal X-ray diffraction.•Molecular docking of complexes exhibited commendable binding mode against urease.•The new complexes exhibited good urease inhibitory activities.

Three novel complexes, [NiII(dpp)2(L)2] (1), [NiII(eda)2(L)2] (2) and [NiII(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 IC50 values of 48.16, 32.35 and 15.22 μM, respectively. These complexes exhibited inhibitory activities as potent urease inhibitor.

Graphical abstractThree novel crystals of nickel complexes based on 3-pyridinyl-4-amino-5-mercapto-1,2,4-triazole were determined by single crystal X-ray diffraction. Molecular docking calculated by AUTODOCK program exhibited commendable binding mode. Inhibitory activities were tested in vitro against jack bean urease and the result was good. These new complexes valuably lead to the development of new urease inhibitor.Figure optionsDownload full-size imageDownload as PowerPoint slide