Synthesis and molecular docking studies of potent urease inhibitors based on benzoxazole scaffold

Abstract

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 2-aminophenol 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 mu M in compared with standard inhibitor acetohydroxamic acid with IC50 320.70 +/- 4.24 mu M. Structure-activity relationship was established in detail. In addition, we confirmed the binding interactions of compounds with enzymes using molecular docking.