PuSH - Publikationsserver des Helmholtz Zentrums München

Export: TXT Text RIS Endnote (RIS) BIB BibTeX
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.
Impact Factor
Scopus SNIP
Scopus
Cited By
Altmetric
5.923
1.441
2
Tags
Anmerkungen
Besondere Publikation
Auf Hompepage verbergern

Zusatzinfos bearbeiten
Eigene Tags bearbeiten
Privat
Eigene Anmerkung bearbeiten
Privat
Auf Publikationslisten für
Homepage nicht anzeigen
Als besondere Publikation
markieren
Publikationstyp Artikel: Journalartikel
Dokumenttyp Wissenschaftlicher Artikel
Schlagwörter Acinetobacter Baumannii ; Enoyl-acp Reductase ; Fabi ; Guanidinium ; Imidazolium ; Ionic Liquids (ils) ; Ochem ; Pyridinium ; Qsar ; Staphylococcus Aureus ; Structure-activity Modeling
Sprache englisch
Veröffentlichungsjahr 2021
HGF-Berichtsjahr 2021
ISSN (print) / ISBN 1661-6596
e-ISSN 1422-0067
Zeitschrift International Journal of Molecular Sciences
Quellenangaben Band: 22, Heft: 2, Seiten: , Artikelnummer: 563 Supplement: ,
Verlag MDPI
Verlagsort Basel
Begutachtungsstatus Peer reviewed
Institut(e) Institute of Structural Biology (STB)
POF Topic(s) 30203 - Molecular Targets and Therapies
Forschungsfeld(er) Enabling and Novel Technologies
PSP-Element(e) G-503000-001
Förderungen
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
[➜Korrektur melden]