Synthesis, structural characterization, molecular docking, and urease inhibition studies of dinuclear cobalt(II) complexes derived from 3,5-bis(pyridin-2-yl)-4-amino-1,2,4-triazole

Abstract

Two dinuclear Co(II) complexes, [Co₂(L)₂(EtOH)₄]·4ClO₄ (1) and [Co₂(L)₂(H₂O)₂(NO₃)₂]·2NO₃ (2) (L = 4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole), have been obtained and characterized by IR, elemental analysis, and single-crystal X-ray diffraction analysis. The stabilization of their crystal lattices is maintained by strong H-bonds between counterions and host framework, which lead to various supramolecular architectures. The urease inhibitory properties of 1, 2, and L were investigated, where the two complexes revealed strong urease inhibition activities. Docking simulations of 2 have been performed with H. pylori urease (PDB code: 1E9Z) to rationalize their binding models.

Keywords:

• Dinuclear cobalt complexes
• Crystal structures
• Urease inhibitors
• Molecular docking

Funding

This work was supported by the National Natural Science Foundation of China [grant number 21301108].