2021
DOI: 10.3390/ijms22020563
|View full text |Cite
|
Sign up to set email alerts
|

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 S… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
1
1

Citation Types

0
2
0

Year Published

2021
2021
2024
2024

Publication Types

Select...
6
1

Relationship

0
7

Authors

Journals

citations
Cited by 11 publications
(2 citation statements)
references
References 43 publications
0
2
0
Order By: Relevance
“…All the imidazolium-based ionic liquids showed the highest antibacterial activity against all the Gram-negative bacteria and Gram-positive bacteria ( Figure 1 a) [ 47 ]. All the butylpyridinium-based ionic liquids showed antibacterial activity against only one Gram-negative bacterium ( Enterobacter aerogenes ) ( Figure 1 b) [ 48 ], while no activity was found by any of the other butylpyridinium-based ionic liquids, which might be because of the small alkyl chain used in the case of our ILs, while longer chains have been found to be effective against bacteria elsewhere [ 49 ]. The ammonium-based ionic liquids ( Figure 1 c) diethyldibutylammonium tetrafluoroborate and diethyldibutylammonium hydrogen sulfate showed effectiveness against two Gram-negative bacteria ( Proteus vulgaris and Klebsiella pneumoniae ), while no activity was found against the other strains.…”
Section: Resultsmentioning
confidence: 99%
“…All the imidazolium-based ionic liquids showed the highest antibacterial activity against all the Gram-negative bacteria and Gram-positive bacteria ( Figure 1 a) [ 47 ]. All the butylpyridinium-based ionic liquids showed antibacterial activity against only one Gram-negative bacterium ( Enterobacter aerogenes ) ( Figure 1 b) [ 48 ], while no activity was found by any of the other butylpyridinium-based ionic liquids, which might be because of the small alkyl chain used in the case of our ILs, while longer chains have been found to be effective against bacteria elsewhere [ 49 ]. The ammonium-based ionic liquids ( Figure 1 c) diethyldibutylammonium tetrafluoroborate and diethyldibutylammonium hydrogen sulfate showed effectiveness against two Gram-negative bacteria ( Proteus vulgaris and Klebsiella pneumoniae ), while no activity was found against the other strains.…”
Section: Resultsmentioning
confidence: 99%
“…Prado-Prado et al developed a QSAR analysis by introducing entropy-like molecular descriptors for their models to predict the antibacterial activity of several drugs against different strains of bacteria [ 40 ]. Semenyuta and collaborators established several QSAR models for the activity of imidazolium ionic liquids with the use of neural networks and random-forest regressions [ 41 ], allowing them to use multiple molecular descriptors to correlate the structure with the bioactivity of these new compounds towards A. baumannii . Nonetheless, a main drawback of these QSAR analyses is the use of complex molecular descriptors that are often difficult to interpret and handle, limiting their applicability and simplicity.…”
Section: Introductionmentioning
confidence: 99%