Registration Number
0220U104305,
0120U103862
, 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
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Head
Metelytsia Larisa O, к.б.н.
Registration Date
16-12-2020
Organization
V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry of the National Academy of Sciences of Ukraine
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The objects of study are QSAR models of antibacterial activity, analysis of bacterial amino and fatty acid biosynthesis enzymes, cofactors and vitamins metabolism. The subjects of the study are data sets, molecular descriptors, associative neural networks, machine learning methods (kNNs, XGBoost and WEKA-RF), neural and transformational graph networks, web resource KEGG PATHWAY Acinetobacter baumannii. A number of stable, highly predictive QSAR models have been created to predict the biological activity of long-chain onium salts as inhibitors of Acinetobacter baumannii using a number of learning methods (kNNs, XGBoost and WEKA-RF) and a wide range of molecular descriptors based on the OCHEM web resource. Enoyl-ACP reductase, as a key enzyme of bacterial fatty acid biosynthesis, has been identified as a promising target for the search and creation of new antimicrobials with an antibacterial type of action, including against resistant strains of Acinetobacter baumannii.
Product Description
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Hodyna Diana M.
Kovalishyn Vasiliy V.
Rogalsky Sergiy P.
Semenyuta Ivan V.
Trush Mariya М.
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2020-12-16
