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Molecules 2018, 23(5), 1076; https://doi.org/10.3390/molecules23051076

Molecular Docking Evaluation of (E)-5-arylidene-2-thioxothiazolidin-4-one Derivatives as Selective Bacterial Adenylate Kinase Inhibitors

1
Department of Microbiology, Iuliu Hațieganu University of Medicine and Pharmacy, 400349 Cluj-Napoca, Romania
2
Department of Microbiology, County Emergency Clinical Hospital, 400006 Cluj-Napoca, Romania
3
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Iuliu Hațieganu University of Medicine and Pharmacy, 400012 Cluj-Napoca, Romania
*
Author to whom correspondence should be addressed.
Academic Editor: Thierry Besson
Received: 21 March 2018 / Revised: 27 April 2018 / Accepted: 1 May 2018 / Published: 3 May 2018
(This article belongs to the Special Issue Focusing on Sulfur in Medicinal Chemistry)
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Abstract

Multi-drug resistant microorganism infections with emerging problems that require not only a prevention strategy, but also the development of new inhibitory compounds. Six previously synthesized 5-arylidene-2-thioxothiazolidin-4-one derivatives 1af, were screened for inhibitory activity on adenylate kinases of different origins by molecular docking. The compounds 1c and 1d were the most efficient inhibitors of bacterial and some archean adenylate kinases. Hydrogen bond interactions were observed with the residues belonging to the ATP binding site. Moreover human adenylate kinases are poor targets, suggesting that this selectivity offers promising prospectives for refining the structure of our compounds. View Full-Text
Keywords: adenylate kinase; thiazolidine; molecular docking; inhibitory activity adenylate kinase; thiazolidine; molecular docking; inhibitory activity
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Ionescu, M.I.; Oniga, O. Molecular Docking Evaluation of (E)-5-arylidene-2-thioxothiazolidin-4-one Derivatives as Selective Bacterial Adenylate Kinase Inhibitors. Molecules 2018, 23, 1076.

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