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

Ivan V. Semenyuta, Maria M. Trush, Vasyl V. Kovalishyn, Sergiy P. Rogalsky, Diana M. Hodyna, Pavel Karpov, Zhonghua Xia, Igor V. Tetko, Larisa O. Metelytsia
2021 International Journal of Molecular Sciences  
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
more » ... 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.
doi:10.3390/ijms22020563 pmid:33429999 fatcat:3npvhxsafzciflrr7inakp5ere