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

Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry
Mihaela Ileana Ionescu, Ovidiu Oniga

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 1a⁻f, 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.

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Citations

Jan 23, 2019·The Protein Journal·Mihaela Ileana Ionescu

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Methods Mentioned

BETA
phosphotransferase
X-ray

Software Mentioned

AutoDockTools
Linux
AutoDock4
Clarivate Web of Science
Cygwin DLL
Windows
BIOVIA
ChemDraw

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