Synthesis, urease inhibitory activities, and molecular docking studies of two Cu(II) complexes

Abstract

Two mononuclear copper(II) complexes, [Cu(C₄H₃N₂O₂)₂ · 4H₂O] (1) and [Cu(C₁₂H₁₁N₂O₂Cl₂)₂] (2), were synthesized and structurally characterized by single-crystal X-ray analysis. The copper(II) adopts a square-planar environment in 1, while the geometry in 2 can be described as distorted square-pyramidal. Complexes 1 and 2 were evaluated for their inhibitory activities against jack bean urease in vitro and both were found to have strong inhibitory activities comparable to that of acetohydroxamic acid. A docking simulation was performed to position 2 into the jack bean urease active site to determine the probable binding conformation.

Keywords:

• Cu(II) complexes
• Molecular docking
• Urease
• Inhibitor
• X-ray structure

Acknowledgments

This work was financed by grant from National Natural Science Foundation of China (50978208), Hubei National Science Foundation (2009CDA022), and Education Office of Hubei Province (D20091704, Q20101610).