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Information × Registration Number 0225U000020, (0124U000248) , R & D reports Title QSAR-prediction and experimental study of the synthetic low-molecular-weight compounds activity as new target-oriented biologically active agents of a wide spectrum of action. popup.stage_title Розробка нових QSAR-моделей для прогнозування активності хінолонів як класу сполук гетероциклічної природи із широким спектром антимікробної активності. Експериментальні дослідження. Вивчення молекулярних механізмів антимікробної дії хінолонів проти антибіотико-резистентних бактеріальних штамів. Head Metelytsia Larisa O., Доктор біологічних наук Registration Date 02-01-2025 Organization V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry of the National Academy of Sciences of Ukraine popup.description1 Development of new QSAR models of biological activity of new low-molecular-weight heterocyclic compounds and determination of directions for structural optimization of "leader compounds". Experimental studies of compounds with predicted high activity as anticancer, antibacterial, antifungal and antiviral agents. Establishing the antioxidant and toxicological potentials of the identified promising bioregulators. popup.description2 Based on the developed classification and regression QSAR models of antibacterial activity of 2(4)-hydrazonoquinoline derivatives, eight quinoline derivatives were identified as effective antibacterials that demonstrated high in vitro potential both against standard bacterial cultures S. aureus ATCC25923 and E. coli ATCC25922, and against corresponding antibiotic-resistant hospital isolates. Based on the database of a wide range of compounds chemical classes with respect to their toxic potential for the aquatic organism D. magna, a number of QSTR models were developed to establish the structure-toxicity relationship for the studied 2(4)-hydrazonoquinoline derivatives with antibacterial properties. Comparative analysis of in silico and in vivo results of toxicity studies of the studied quinolines on the hydrobiont model D. magna and in silico toxicity characteristics of the known drugs allowed classifying the studied compounds as low-toxic and confirming their prospects for study and further potential use in the field of medicine, including as effective antimicrobial agents. The conducted computational studies of quinolines by the docking analysis method allow more accurately predicting their activity not only as potential antibacterial agents, but also as target-oriented inhibitors of bacterial dihydrofolate reductase. Product Description popup.authors Brovarets Liudmyla S. Hodyna Diana M. Derevianko Kateryna Yu. Kovalishyn Vasyl V. Svitliisha Inna V. Svitliyshyi Maksym M. Semeniuta Ivan V. popup.nrat_date 2025-01-02 Close