Synthesis, Characterization, Crystal Structures and Urease Inhibition of Thiosemicarbazones

Abstract

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.