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

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...

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Bibliographic Details
Published inInternational journal of molecular sciences Vol. 22; no. 2; p. 563
Main Authors Semenyuta, Ivan V., Trush, Maria M., Kovalishyn, Vasyl V., Rogalsky, Sergiy P., Hodyna, Diana M., Karpov, Pavel, Xia, Zhonghua, Tetko, Igor V., Metelytsia, Larisa O.
Format Journal Article
LanguageEnglish
Published Switzerland MDPI AG 08.01.2021
MDPI
Subjects
Acinetobacter baumannii - drug effects
Acinetobacter baumannii - pathogenicity
Algorithms
Antimicrobial agents
Bacterial Infections - drug therapy
Bacterial Infections - microbiology
Biosynthesis
Datasets
Drug Resistance, Multiple
Enzymes
Fatty acids
Humans
Imidazoles - chemical synthesis
Imidazoles - chemistry
Ionic Liquids - chemical synthesis
Ionic Liquids - chemistry
Pathogens
Pyridines - chemical synthesis
Pyridines - chemistry
Staphylococcus aureus - drug effects
Staphylococcus aureus - pathogenicity
Structure-Activity Relationship
Acinetobacter baumannii
FabI
OCHEM
guanidinium
QSAR
pyridinium
Structure-Activity modeling
imidazolium
ionic liquids (ILs)
Staphylococcus aureus
enoyl-ACP reductase
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ISSN1422-0067
1661-6596
1422-0067
DOI10.3390/ijms22020563

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Summary: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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ISSN:1422-0067
1661-6596
1422-0067
DOI:10.3390/ijms22020563