Unknown

Dataset Information

0

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.

ABSTRACT: 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.

SUBMITTER: Semenyuta IV 

PROVIDER: S-EPMC7827895 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature

Json Xml
altmetric image

Publications

Structure-Activity Relationship Modeling and Experimental Validation of the Imidazolium and Pyridinium Based Ionic Liquids as Potential Antibacterials of MDR <i>Acinetobacter Baumannii</i> and <i>Staphylococcus Aureus</i>.

Semenyuta Ivan V IV   Trush Maria M MM   Kovalishyn Vasyl V VV   Rogalsky Sergiy P SP   Hodyna Diana M DM   Karpov Pavel P   Xia Zhonghua Z   Tetko Igor V IV   Metelytsia Larisa O LO  

International journal of molecular sciences 20210108 2

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 <i>Acinetobacter baumannii</i> and <i>Staphylococcus aureus</i> strains. The predictive accuracy of regression models has coefficient of determination q<sup>2</sup> = 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 a  ...[more]

Similar Datasets

Unknown Theoretical and Experimental Studies of Phosphonium Ionic Liquids as Potential Antibacterials of MDR <i>Acinetobacter baumannii</i>.
| S-EPMC9025513 | biostudies-literature
Transcriptomics Transcriptional toxicity of imidazolium- and cholinium-based ionic liquids
2021-08-13 | GSE156769 | GEO
Unknown Thermal Analysis of Binary Mixtures of Imidazolium, Pyridinium, Pyrrolidinium, and Piperidinium Ionic Liquids.
| S-EPMC8587281 | biostudies-literature
Unknown Infrared and Terahertz Spectroscopic Investigation of Imidazolium, Pyridinium, and Tetraalkylammonium Tetrafluoroborate Ionic Liquids.
| S-EPMC9435034 | biostudies-literature
Unknown Structure-Activity Relationships of the Imidazolium Compounds as Antibacterials of Staphylococcus aureus and Pseudomonas aeruginosa.
| S-EPMC8347611 | biostudies-literature
Unknown X-ray Photoelectron Spectroscopy of Pyridinium-Based Ionic Liquids: Comparison to Imidazolium- and Pyrrolidinium-Based Analogues.
| S-EPMC4768647 | biostudies-literature
Unknown Staphylococcus aureus α-Toxin Effect on Acinetobacter baumannii Behavior.
| S-EPMC9028598 | biostudies-literature
Unknown Genome sequence of Acinetobacter baumannii MDR-TJ.
| S-EPMC3133082 | biostudies-literature
Genomics Transcriptional toxicity of imidazolium- and cholinium-based ionic liquids
| PRJNA659001 | ENA
Unknown Biodegradation of imidazolium ionic liquids by activated sludge microorganisms.
| S-EPMC4637002 | biostudies-literature