Registration Number
0223U000266,
0122U000837
, R & D reports
Title
Bioactivity evaluation and molecular design of new derivatives of nitrogen heterocycles
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Head
Metelytsia Larysa O., д.б.н.
Registration Date
05-01-2023
Organization
V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry of the National Academy of Sciences of Ukraine
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Using the development of QSAR models, a number of cytisine derivatives were identified as potential antibacterials against E. coli antibiotic-resistant strain. Based on in vitro studies results the six cytisine derivatives recommended as the promising antibacterials against the antibiotic-resistant E. coli strain.
Functionalized long-chain onium salts based on pyridinium and imidazolium cations, predicted by developed QSAR models as potential cytostatic compounds, are effective anticancer agents with a high in vitro cytotoxic potential. The results of in vivo acute toxicity studies of the imidazolium and pyridinium salts using the hydrobiont D. magna indicate the relationship between toxicity level and the structural features. Based on the docking results, it was established that the cytotoxic effect of the studied salts is associated with the cytisine-guanine region of the DNA oligonucleotide as the most energetically favorable for the complexation of the studied ligands.
The antioxidant activity of a number of phosphonium salts with C8, C10, and C12 alkyl chains was predicted using the developed QSAR models. Salts with high in vitro antioxidant potential most effectively inhibited the growth of antibiotic-resistant bacteria Acinetobacter baumannii. The presented experimental data on phosphonium salts as agents with a dual type of biological action is a promising achievement aimed at regulating the imbalance of redox processes caused by an environmental infectious factor. The conducted theoretical studies on the analysis of their molecular mechanism of action are the basis for further rational design of this class of compounds.
Product Description
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Hodyna Diana M.
Derev'yanko Kateryna Yu.
Kachaeva Maryna V.
Kovalishyn Vasiliy V.
Lobko Yevheniya O.
Svitliysha Inna V.
Svitliyshyy Maksym M.
Semenyuta Ivan V.
Tarasyuk Oksana Р.
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2023-01-06
