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Information × Registration Number 0222U005134, 0122U002100 , R & D reports Title New antimicrobial heterocyclic compounds against multidrug-resistant bacterial strains: synthesis, in silico, in vitro studies popup.stage_title Head Hodyna Diana M., к.б.н. Registration Date 19-12-2022 Organization V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry of the National Academy of Sciences of Ukraine popup.description2 On the basis of the formed chemical compounds database of azole derivatives with antimicrobial properties, new qualitative classification and regression QSAR models with high stability and predictive ability were created using the OCHEM online platform for the analysis and selection of new potential inhibitors of bacterial pathogens among azole derivatives. Potentially bioactive imidazolidinone sulfonamides against a number of bacterial pathogens identified on the basis of QSAR prediction were synthesized and studied in vitro and in vivo. Conducted in vitro studies of synthesized imidazolidinone sulfonamides with predicted high activity confirmed the excellence of the created predictive models and allowed to recommend a number of imidazolidinone sulfonamides as new promising antibacterial agents against a wide range of gram-negative and gram-positive bacterial cultures, such as E. coli, S. aureus, Ps. aeruginosa, A. baumannii, and fungi of the genus Candida, including antibiotic-resistant clinical strains. The toxicological evaluation of promising compounds was carried out using the hydrobiont D. magna as a known biosensor, and testified that these compounds can be attributed to the class of slightly toxic compounds according to the classification developed by Passino and Smith for D. magna. It is worth noting that the most promising imidazolidinone sulfonamides have pronounced antioxidant properties, almost at the level of the well-known ionol antioxidant. The study of the potential antibacterial mechanism of action of imidazolidinone sulfonamides can be realized through the inhibition of MetAP according to the calculated fairly low binding energies of the studied ligands with the enzymes of E. coli, S. aureus and A. baumannii. The presented potential molecular biotargets can be used to search for and design new inhibitors with the appropriate type of antibacterial action. Product Description popup.authors Bugera Maksym Ya. Kachaeva Maryna V. Shulha Yurii I. popup.nrat_date 2022-12-19 Close