Search academic texts

Information × Registration Number 0219U102014, 0119U102354 , R & D reports Title Bioactivity prediction, synthesis and study of new thiazole-containing compounds as potential anticancer agents. popup.stage_title Head Kobzar Oleksandr L., Registration Date 13-12-2019 Organization V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry of the National Academy of Sciences of Ukraine popup.description2 The two classification and one regression QSAR models have been developed to predict the anticancer activity of thiazole-containing rhodanine derivatives against human laryngeal Hep-2 cells. Based on results of computer screening with using the developed QSAR models, the 10 compounds with potential anticancer activity were selected, synthesized, and studied in vitro. The analysis of the structure-activity relationship indicated that the chemical nature of the substituents in both the rhodanine and thiazole moieties exhibit influence on biological properties of the synthesized compounds. The compounds that containing in the 3 position of the rhodanine ring the 4-methoxyphenethyl, methyl and 4-methylbenzyl, and in the 5 position there were (5-chlorothiazol-2-yl)methylene, (2-ethylthiazol-4-yl)methylene and (2-phenylthiazol-4-yl)methylene, respectively, are the most promising for further optimization. The study of compounds toxicity to D. magna showed that they are less toxic than the reference drug cisplatin, which demonstrated 3-fold better anticancer activity. The PIM-1 protein kinase has been proposed as a potential target for thiazole-containing rhodanine derivatives. Molecular docking results indicate that the binding of E-isomers of the compounds at the ATP-binding site of the enzyme is more energy efficient than the binding of Z-isomers, which must be taken into account for further optimizing the chemicals structures. Product Description popup.authors Hodyna Diana M. Sinenko Vitaliy O. popup.nrat_date 2020-04-02 Close