期刊
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
卷 22, 期 2, 页码 -出版社
MDPI
DOI: 10.3390/ijms22020563
关键词
ionic liquids (ILs); Acinetobacter baumannii; Staphylococcus aureus; enoyl-ACP reductase; FabI; OCHEM; imidazolium; pyridinium; guanidinium; Structure-Activity modeling; QSAR
资金
- German Federal Ministry for education and research (BMBF) [01DK20018]
- China Scholarship Council (CSC) [201706880010]
In this study, OCHEM was utilized for QSAR analysis of ILs designed to target MDR Acinetobacter baumannii and Staphylococcus aureus strains. Subsequently, seven promising ILs were selected, synthesized, and tested, with three ILs showing high activity against both MDR clinical isolates.
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 q(2) = 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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