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Synthesis and Molecular Docking Studies of Potent Urease Inhibitors Based on Benzoxazole Scaffold
Author(s) -
Özil Musa,
Tuzcuoğlu Özge,
Baltaş Nimet,
Emirik Mustafa
Publication year - 2021
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.202100928
Subject(s) - benzoxazole , acetohydroxamic acid , chemistry , urease , docking (animal) , oxime , in silico , stereochemistry , combinatorial chemistry , enzyme , in vitro , isoxazole , biochemistry , organic chemistry , medicine , nursing , gene
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 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.