Registration Number
0225U005245,
(0124U002114)
, R & D reports
Title
Novel synthetic nitrogen-containing heterocyclic compounds with antimicrobial and anti-cancer activity
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Синтез та дослідження протиракової та антимікробної активності нових похідних 5-аміно-, 5-арилсульфаніл- та 5-арилсульфоніл-1,3-оксазолів, оксазолосульфонамідів та бісоксазолів
Head
Diana M. Hodyna, к.б.н.
Registration Date
29-12-2025
Organization
V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry of the National Academy of Sciences of Ukraine
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Design and experimental analysis of new biologically active low molecular weight chemical compounds among nitrogen-containing heterocycles using in silico, in vitro and in vivo methods as potential antibacterial, antifungal and anticancer agents with a specific molecular mechanism of action. Determination of antioxidant potential and toxicity of identified promising imidazole, morpholine and oxazole derivatives.
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QSAR study was conducted to evaluate a series of 1,3-oxazoles as inhibitors of E. coli. A number of new 5-amino-4-cyano-1,3-oxazole derivatives predicted to be the most active were synthesized and characterized by IR, 1H, 13C NMR spectroscopy, elemental analysis, and chromatography-mass spectrometry. In vitro results showed that 5-amino-4-cyano-1,3-oxazole derivatives exhibited high antibacterial activity with minimum inhibitory concentration (MIC) values of 8-64 μg/mL against colistin-resistant isolates of E. coli and S. aureus. Moreover, the studied compounds were found to be inhibitors of glutathione-S-transferase A1-1 with IC50 values in the micromolar range. Molecular docking results demonstrated that the compounds were able to bind to the active site of the enzyme. The results of cytotoxicity against L20B and RD cancer cell lines showed that the tested compounds demonstrated a significant cytostatic effect, with CD50 values from 0.02 to 2 μg/ml. The results of acute toxicity of the compounds against the D. magna biosensor showed moderate toxicity of the most promising compounds. In addition, novel substituted 4-cyano-N-(4-cyano-1,3-oxazol-5-yl)-N-alkyl-1,3-oxazole-5-sulfonylamides were synthesized, and demonstrated anticancer activity in vitro with LC50 values ranging from 1 to 100 μM against leukemia, non-small cell lung cancer, melanoma and colon cancer cell lines. The results of studies of the potential molecular mechanisms of action of these compounds using molecular docking methods showed the highest affinity for tubulin and cyclin-dependent kinases. It was also experimentally established that the synthesized 5-arylsulfanyl, 5-arylsulfonyl and 5-sulfonylamide derivatives of 1,3-oxazole exhibited moderate antifungal effect against fungi of the genus Candida. Thus, the studied 1,3-oxazole derivatives constitute a promising class of compounds for further research as potential anticancer and antimicrobial agents.
Product Description
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Maryna V. Kachaeva
Yrii V. Shulha
Olexandr O. Severin
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2025-12-29
