标题：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
作者：Qin, Jie; Lei, Na; Zhu, Hai-Liang
作者机构：[Qin, Jie; Lei, Na; Zhu, Hai-Liang] Shandong Univ Technol, Sch Life Sci, Zibo, Peoples R China.
通讯作者地址：[Qin, J]Shandong Univ Technol, Sch Life Sci, Zibo, Peoples R China.
来源：JOURNAL OF COORDINATION CHEMISTRY
关键词：Dinuclear cobalt complexes; Crystal structures; Urease inhibitors;; Molecular docking
摘要：Two dinuclear Co(II) complexes, [Co-2(L)(2)(EtOH)(4)]center dot 4ClO(4) (1) and [Co-2(L)(2)(H2O)(2)(NO3)(2)]center dot 2NO(3) (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.