Synthesis, in vitro urease inhibitory activity, and molecular docking studies of thiourea and urea derivatives

The current study deals with the synthesis of urea and thiourea derivatives 1-37 which were characterized by various spectroscopic techniques including FAB-MS, ¹H-, and ¹³C NMR. The synthetic compounds were subjected to urease inhibitory activity and compounds exhibited good to moderate urease inhibitory activity having IC₅₀ values in range of 10.11-69.80 µM. Compound 1 (IC₅₀ = 10.11 ± 0.11 µM) was found to be most active and even better as compared to the standard acetohydroxamic acid (IC₅₀ = 27.0 ± 0.5 µM). A limited structure-activity relationship (SAR) was established and the compounds were also subjected to docking studies to confirm the binding interactions of ligands (compounds) with the active site of enzyme.