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Open AccessArticle

Enamine Barbiturates and Thiobarbiturates as a New Class of Bacterial Urease Inhibitors

1
Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia
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Department of Chemistry, Faculty of Science, Alexandria University, P.O. Box 426, Ibrahimia, Alexandria 21321, Egypt
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Hussain Ebrahim Jamal Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan
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Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan
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KRISP—Kwazulu-Natal Research Innovation and Sequencing Platform, College of Health Sciences, University of KwaZulu-Natal, Westville, Durban 4001, South Africa
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School of Chemistry and Physics, University of KwaZulu-Natal, University Road, Westville, Durban 4001, South Africa
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Biomedical Research Networking Center in Bioengineering, Biomaterials and Nanomedicine (CIBER-BBN), Networking Centre on Bioengineering, Biomaterials and Nanomedicine, PCB, Baldiri Reixac 10, 08028 Barcelona, Spain
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Department of Organic Chemistry, University of Barcelona, Martí i Franqués 1-11, 08028 Barcelona, Spain
*
Authors to whom correspondence should be addressed.
Appl. Sci. 2020, 10(10), 3523; https://doi.org/10.3390/app10103523
Received: 2 April 2020 / Revised: 15 May 2020 / Accepted: 15 May 2020 / Published: 20 May 2020
Urease is a therapeutic target associated with several important diseases and health problems. Based on our previous work on the inhibition of glucosidase and other enzymes and exploiting the privileged structure assigned to the (thio)barbiturate (pyrimidine) scaffold, here we tested the capacity of two (thio)barbiturate-based compound collections to inhibit urease. Several compounds showed more activity than acetohydroxamic acid as a standard tested compound. In addition, by means of a conformational study and using the Density Functional Theory (DFT) method, we identified energetically low-lying conformers. Finally, we undertook a docking study to explore the binding mechanism of these new pyrimidine derivatives as urease inhibitors. View Full-Text
Keywords: pyrimidine-trione; barbituric; thiobarbituric; urease inhibitors; DFT pyrimidine-trione; barbituric; thiobarbituric; urease inhibitors; DFT
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MDPI and ACS Style

Ali, M.; Barakat, A.; El-Faham, A.; Al-Majid, A.M.; Yousuf, S.; Ashraf, S.; Ul-Haq, Z.; Choudhary, M.I.; de la Torre, B.G.; Albericio, F. Enamine Barbiturates and Thiobarbiturates as a New Class of Bacterial Urease Inhibitors. Appl. Sci. 2020, 10, 3523.

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