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Information × Registration Number 0221U106658, 0121U114001 , R & D reports Title New low-molecular bioregulators as effective agents against multi-drug resistant Acinetobacter baumannii clinical isolate: in silico and in vitro studies popup.stage_title Head Metelytsia Larysa O., к.б.н. Registration Date 16-12-2021 Organization V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry of the National Academy of Sciences of Ukraine popup.description2  A number of QSAR models for predicting the biological activity of ionic liquids against A. baumannii have been developed using the OCHEM Web Platform using various machine learning methods and a wide range of molecular descriptors. The developed QSAR models have demonstrated high stability, reliability, predictive power and can be used to find and design new inhibitors of A. baumannii with the appropriate type of structural features. A number of ionic liquids with high potential activity against A. baumannii were identified for experimental testing using the developed QSAR models. The obtained results allow to recommend eight imidazolium and pyridinium ionic liquids, as well as a number of phosphonium ionic liquids for further study as promising antibacterials. In silico studies of the potential toxicity of promising compounds in terms of antibacterial activity have led to their classification as virtually non-toxic and low-toxic chemicals. Molecular docking has shown that the potential target of the studied ionic liquids is the triclosan-binding region of FabI A. baumannii. Complexation of the studied ligands was accompanied by calculated binding energies in the range from - 6,5 kcal / mol to - 6,72 kcal / mol. Obtained in silico ligand inhibition constants ranged from 11,92 μm to 13,55 μm. Amino acids ALA95, TYR147 (TYR149), ALA199 and NADP cofactor play a key role in complexation. Ionic liquids 1-dodecylpyridinium chloride, 1-tetradecylpyridinium bromide, 1- (2-hydroxyethyl) -3-dodecylimidazolium chloride and oktyltryphenilphosphonium, decyltryphenilphosphonium and dodecyltryphenilphosphonium bromides are promising antibacterials against antibiotic-resistant A. baumannii strain. Product Description popup.authors Hodyna Diana M. Kovalishyn Vasiliy V. Rohalskyi Serhii P. Semenyuta Ivan V. popup.nrat_date 2021-12-16 Close