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- Title
Molecular Docking Evaluation of (E)-5-arylidene-2-thioxothiazolidin-4-one Derivatives as Selective Bacterial Adenylate Kinase Inhibitors.
- Authors
Ionescu, Mihaela Ileana; Oniga, Ovidiu; Besson, Thierry
- 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 <bold>1a</bold>–<bold>f</bold>, were screened for inhibitory activity on adenylate kinases of different origins by molecular docking. The compounds <bold>1c</bold> and <bold>1d</bold> 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.
- Subjects
MOLECULAR docking; PATHOGENIC microorganisms; ANTI-infective agents; BINDING sites; CHEMICAL synthesis
- Publication
Molecules, 2018, Vol 23, Issue 5, p1076
- ISSN
1420-3049
- Publication type
Article
- DOI
10.3390/molecules23051076