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

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