Registration Number
0226U000151,
(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.
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Солі імідазолію та піридінію як потенційні протиракові та антивірусні агенти. In silico та in vitro дослідження.
Head
Larysa O. Metelytsia, Доктор біологічних наук
Registration Date
05-01-2026
Organization
V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry of the National Academy of Sciences of Ukraine
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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.
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Extensive research has been carried out on a number of іmidazole based ionic liquids as effective anticancer and antiviral agents. For the work, current in silico and in vitro methods were obtained, which allowed not only to expand the existing knowledge about the spectrum of biological activity of ion substances, the potential of their structural capabilities, but also Identify some of them as promising candidates in the field of anticancer and antiviral medical practice. A number of imidazoles and pyridines with predicted high antiviral activity have been identified as inhibitors of the Mpro enzyme with IC50 values of 25.7 µM with the prospect of developing effective methods of treatment of SARS-CoV-2 infection. The selectivity of the antiviral action of these drugs was confirmed experimentally by testing against the proteases papain and trypsin. And the newly published QSAR models, developed on the basis of the OCHEM platform with a variety of rich computer science methods, appear to be an innovative tool for the analysis and search for new cytostatics in the series of onium salts on the basis of imidazole and the basis of new promising antiviral agents. Experimental investigation of a series of imidazoles in the brains of the combined/combined effect of the known anticancer agents cisplatin and doxorubicin in a line of cancer cells in myeloid leukemia K562, neuroblastomas SK-N-DZ and adenocarcinomas MCF7 allowed us to establish that 1-dodecyloxycarbonide-3-methylimidazolium chloride and 1-dodecyl-3-methylimidazolium chloride have high values of the cytotoxic activity index. the most promising candidates for further development of the features of their combinatorial anticancer action.
Product Description
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Diana M. Hodyna
Vasyl V. Kovalishyn
Kateryna Y. Derevianko
Maksym M. Svitliyshyi
Inna V. Svitliisha
Liudmyla S. Brovarets
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2026-01-05
