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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)
Verlagsversion Forschungsdaten DOI PMC
Open Access Gold
Creative Commons Lizenzvertrag
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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Publikationstyp Artikel: Journalartikel
Dokumenttyp Wissenschaftlicher Artikel
Korrespondenzautor
Schlagwörter Acinetobacter Baumannii ; Enoyl-acp Reductase ; Fabi ; Guanidinium ; Imidazolium ; Ionic Liquids (ils) ; Ochem ; Pyridinium ; Qsar ; Staphylococcus Aureus ; Structure-activity Modeling
ISSN (print) / ISBN 1422-0067
e-ISSN 1661-6596
Zeitschrift International Journal of Molecular Sciences
Quellenangaben Band: 22, Heft: 2, Seiten: , Artikelnummer: 563 Supplement: ,
Verlag MDPI
Verlagsort Basel
Nichtpatentliteratur Publikationen
Begutachtungsstatus Peer reviewed
Institut(e) Institute of Structural Biology (STB)
Förderungen
Bundesministerium für Bildung, Wissenschaft und Forschung
China Scholarship Council (CSC)
German Federal Ministry for education and research (BMBF)