The synthesis, in silico molecular docking, and in vitro urease inhibition studies of a novel series of benzothiazole derivatives are reported. The title compounds in the two series, namely, 2-({5-[(benzothiazol-2-ylthio)methyl]-1,3,4-oxadiazol-2-yl}thio)-1-(4-substitutedphenyl)ethan-1-one and 2-(benzothiazol-2-ylthio)-1-(4-substituted-phenyl)ethan-1-one oxime, were synthesized by the reaction of benzo[d]thiazole-2-thiol with different kinds of intermediates in several steps using both conventional and microwave techniques. All compounds were found to have an excellent degree of ureaseinhibitory potential ranging between 16.16 ± 0.54 and 105.32 ± 2.10 µM when compared with the standard inhibitor acetohydroxamic acid with IC 50 = 320.70 ± 4.24 µM.The structure-activity relationship was established in detail. The binding interactions of the compounds with the enzyme were confirmed through molecular docking.Further, 100 -ns molecular dynamics simulations were performed to investigate the stability and structural perturbations experienced by the most potent compound over the urease active site.

In this study, we report the synthesis, in silico molecular docking, and in vitro urease inhibition studies of a novel series of benzoxazole derivatives. The title compound in the series namely (2-(benzo[d]oxazol-2-ylthio)-1-(4-substitute-phenyl) ethan-1-one oxime was synthesized by the reaction of 2aminophenol with different kinds of intermediates in several steps through both conventional and microwave techniques.All compounds were found to have an excellent degree of urease inhibitory potential ranging from 0.46 � 0.01 to 46.10 � 0.45 μM in compared with standard inhibitor acetohydroxamic acid with IC 50 320.70 � 4.24 μM. Structure-activity relationship was established in detail. In addition, we confirmed the binding interactions of compounds with enzymes using molecular docking.