Theoretical and Experimental Studies of Phosphonium Ionic Liquids as Potential Antibacterials of MDR <i>Acinetobacter baumannii</i>
Larysa O. Metelytsia,
Diana M. Hodyna,
Ivan V. Semenyuta,
Vasyl V. Kovalishyn,
Sergiy P. Rogalsky,
Kateryna Yu Derevianko,
Volodymyr S. Brovarets,
Igor V. Tetko
Affiliations
Larysa O. Metelytsia
V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry, National Academy of Science of Ukraine, 1 Murmanska Street, 02094 Kyiv, Ukraine
Diana M. Hodyna
V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry, National Academy of Science of Ukraine, 1 Murmanska Street, 02094 Kyiv, Ukraine
Ivan V. Semenyuta
V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry, National Academy of Science of Ukraine, 1 Murmanska Street, 02094 Kyiv, Ukraine
Vasyl V. Kovalishyn
V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry, National Academy of Science of Ukraine, 1 Murmanska Street, 02094 Kyiv, Ukraine
Sergiy P. Rogalsky
V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry, National Academy of Science of Ukraine, 1 Murmanska Street, 02094 Kyiv, Ukraine
Kateryna Yu Derevianko
V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry, National Academy of Science of Ukraine, 1 Murmanska Street, 02094 Kyiv, Ukraine
Volodymyr S. Brovarets
V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry, National Academy of Science of Ukraine, 1 Murmanska Street, 02094 Kyiv, Ukraine
Igor V. Tetko
Institute of Structural Biology, Molecular Targets and Therapeutics Center, Helmholtz Munich-Deutsches Forschungszentrum für Gesundheit und Umwelt (GmbH), 85764 Neuherberg, Germany
A previously developed model to predict antibacterial activity of ionic liquids against a resistant A. baumannii strain was used to assess activity of phosphonium ionic liquids. Their antioxidant potential was additionally evaluated with newly developed models, which were based on public data. The accuracy of the models was rigorously evaluated using cross-validation as well as test set prediction. Six alkyl triphenylphosphonium and alkyl tributylphosphonium bromides with the C8, C10, and C12 alkyl chain length were synthesized and tested in vitro. Experimental studies confirmed their activity against A. baumannii as well as showed pronounced antioxidant properties. These results suggest that phosphonium ionic liquids could be promising lead structures against A. baumannii.
