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Semenyuta, I.V.* ; Trush, M.M.* ; Kovalishyn, V.V.* ; Rogalsky, S.P.* ; Hodyna, D.M.* ; Karpov, P. ; Xia, Z. ; Tetko, I.V. ; Metelytsia, L.O.*

Structure-activity relationship modeling and experimental validation of the imidazolium and pyridinium based ionic liquids as potential antibacterials of mdr Acinetobacter baumannii and Staphylococcus aureus.

Int. J. Mol. Sci. 22:563 (2021)
Publ. Version/Full Text Research data DOI PMC
Open Access Gold
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Online Chemical Modeling Environment (OCHEM) was used for QSAR analysis of a set of ionic liquids (ILs) tested against multi-drug resistant (MDR) clinical isolate Acinetobacter baumannii and Staphylococcus aureus strains. The predictive accuracy of regression models has coefficient of determination q2 = 0.66 − 0.79 with cross-validation and independent test sets. The models were used to screen a virtual chemical library of ILs, which was designed with targeted activity against MDR Acinetobacter baumannii and Staphylococcus aureus strains. Seven most promising ILs were selected, synthesized, and tested. Three ILs showed high activity against both these MDR clinical isolates.
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Publication type Article: Journal article
Document type Scientific Article
Keywords Acinetobacter Baumannii ; Enoyl-acp Reductase ; Fabi ; Guanidinium ; Imidazolium ; Ionic Liquids (ils) ; Ochem ; Pyridinium ; Qsar ; Staphylococcus Aureus ; Structure-activity Modeling
Language english
Publication Year 2021
HGF-reported in Year 2021
ISSN (print) / ISBN 1661-6596
e-ISSN 1422-0067
Journal International Journal of Molecular Sciences
Quellenangaben Volume: 22, Issue: 2, Pages: , Article Number: 563 Supplement: ,
Publisher MDPI
Publishing Place Basel
Reviewing status Peer reviewed
Institute(s) Institute of Structural Biology (STB)
POF-Topic(s) 30203 - Molecular Targets and Therapies
Research field(s) Enabling and Novel Technologies
PSP Element(s) G-503000-001
Grants
Bundesministerium für Bildung, Wissenschaft und Forschung
China Scholarship Council (CSC)
German Federal Ministry for education and research (BMBF)
DOI 10.3390/ijms22020563
WOS ID WOS:000611307600001
Scopus ID 85099155973
PubMed ID 33429999
Erfassungsdatum 2021-03-25
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