Synthesis, Characterization, Crystal Structures and Urease Inhibition of Some Thiosemicarbazones

Six new thiosemicarbazones were prepared and structurally characterized by elemental analysis, NMR and IR spectra and single-crystal X-ray diffraction. The compounds were evaluated for their Jack bean urease inhibitory activities. Among the compounds, those with hydroxyl and chloro substituent groups have effective activity with IC50 values of 1.8-12.7 μmol L–1. Docking simulations were performed to insert the molecules of the compounds into the active urease site determined by the crystal structure to determine their probable binding modes.