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Synthesis and Molecular Docking Studies of Potent Urease Inhibitors Based on Benzoxazole Scaffold.

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Title: Synthesis and Molecular Docking Studies of Potent Urease Inhibitors Based on Benzoxazole Scaffold.
Authors: Özil, Musa, Tuzcuoğlu, Özge, Baltaş, Nimet, Emirik, Mustafa
Source: ChemistrySelect; 6/8/2021, Vol. 6 Issue 21, p5307-5312, 6p
Subject Terms: Molecular docking, Urease, Benzoxazoles, Benzoxazole, Structure-activity relationships, Microwave chemistry
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 μM in compared with standard inhibitor acetohydroxamic acid with IC50 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. [ABSTRACT FROM AUTHOR]
Copyright of ChemistrySelect is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: Synthesis and Molecular Docking Studies of Potent Urease Inhibitors Based on Benzoxazole Scaffold.
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  Data: <searchLink fieldCode="AR" term="%22Özil%2C+Musa%22">Özil, Musa</searchLink><br /><searchLink fieldCode="AR" term="%22Tuzcuoğlu%2C+Özge%22">Tuzcuoğlu, Özge</searchLink><br /><searchLink fieldCode="AR" term="%22Baltaş%2C+Nimet%22">Baltaş, Nimet</searchLink><br /><searchLink fieldCode="AR" term="%22Emirik%2C+Mustafa%22">Emirik, Mustafa</searchLink>
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  Data: ChemistrySelect; 6/8/2021, Vol. 6 Issue 21, p5307-5312, 6p
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  Data: <searchLink fieldCode="DE" term="%22Molecular+docking%22">Molecular docking</searchLink><br /><searchLink fieldCode="DE" term="%22Urease%22">Urease</searchLink><br /><searchLink fieldCode="DE" term="%22Benzoxazoles%22">Benzoxazoles</searchLink><br /><searchLink fieldCode="DE" term="%22Benzoxazole%22">Benzoxazole</searchLink><br /><searchLink fieldCode="DE" term="%22Structure-activity+relationships%22">Structure-activity relationships</searchLink><br /><searchLink fieldCode="DE" term="%22Microwave+chemistry%22">Microwave chemistry</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: 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 IC50 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. [ABSTRACT FROM AUTHOR]
– Name: Abstract
  Label:
  Group: Ab
  Data: <i>Copyright of ChemistrySelect is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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        Value: 10.1002/slct.202100928
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        Text: English
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        PageCount: 6
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    Subjects:
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        Type: general
      – SubjectFull: Urease
        Type: general
      – SubjectFull: Benzoxazoles
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      – SubjectFull: Benzoxazole
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      – SubjectFull: Structure-activity relationships
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              Text: 6/8/2021
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              Y: 2021
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