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Information × Registration Number 0224U033114, (0124U001924) , R & D reports Title Prediction of bioactivity and creation of modern approaches to the synthesis of heterocyclic compounds for the needs of the pharmaceutical industry. Chapter 2. Development of new QSAR models for activity prediction and synthesis of new chemical compounds of heterocyclic nature as antimicrobial, antiviral and anticancer agents. popup.stage_title Розробка нових QSAR-моделей для прогнозування активності та синтез нових хімічних сполук гетероциклічної природи як антиракових агентів. Head Brovarets Volodymyr S., д.х.н. Registration Date 18-12-2024 Organization V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry of the National Academy of Sciences of Ukraine popup.description1 Development of effective methodologies for the construction of functionalized heterocyclic systems and molecular platforms for the creation of new active ingredients for the pharmaceutical industry: five- and six-membered nitrogenous heterocycles and their condensed derivatives. Study of transformations of condensed heterocyclic systems, which contain structural fragments effective for further pharmacophore modification. Development of new original methods of functionalization of small and medium heterocyclic nuclei. Computer design of new target-oriented biologically active compounds of heterocyclic nature with a selective type of biological action. Experimental studies of compounds of heterocyclic nature with predicted high antimicrobial, antiviral and anticancer activity. Assessment of ecotoxicological risks of exposure to newly synthesized compounds of heterocyclic nature with the involvement of the hydrobiont Daphnia magna as a biomarker. popup.description2 Based on the database of chemical compound classes as inhibitors of E. coli, a number of new QSAR models were constructed. This allowed the identification of target compounds as highly active antibacterial, antiviral and anticancer agents. The antiviral activity against HCMV in vitro of new sulfamide derivatives was evaluated. It was found that the most promising biotarget associated with HCMV for 1,3-oxazole and 1,3-thiazole derivatives is DNA polymerase. A number of imidazolium-based ionic liquids (ILs) and imidazole-based lysosomotropic detergents predicted by the developed QSAR models as anticancer agents are described. A new series of N-(4-cyano-1,3-oxazol-5-yl)sulfonamides and 2,4 disulfonyl-substituted 5-aminothiazoles were synthesized and screened against NCI 60 cancer cell lines. Experimental study and analysis of five-membered nitrogen heterocycles as antimicrobial and antiviral agents demonstrated the promise of further research in the direction of their structural optimization and expansion of the spectrum of biological research. Product Description popup.authors Bahrieieva Oksana S. Hodyna Diana M. Holovchenko Oleksandr V. Demydchuk Bohdan A. Derevianko Kateryna Yu. Zhyrnov Viktor V. Ziabriev Volodymyr S. Kachaieva Maryna V. Kovalishyn Vasyl V. Mitiukhin Оleh P. Metelytsia Larysa O. Moskvina Viktoriia S. Pilo Stepan Hr. Porkhun Svitlana V. Severin Oleksandr O. Semeniuta Ivan V. Chumachenko Svitlana A. popup.nrat_date 2024-12-18 Close