Registration Number
0220U100003,
0117U000100
, R & D reports
Title
QSAR modeling and experimental studies of new bioactive compounds properties.
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Head
Metelytsia Larysa O., к.б.н.
Registration Date
02-01-2020
Organization
V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry of the National Academy of Sciences of Ukraine
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It has been established that most of imidazolium salts, both water soluble and water insoluble, with LD50 in the range of 1 to 10 mg/l are moderately toxic compounds of class V. Also asymmetric imidazolium salts with alkyl chain С12 are moderate and low-toxic compounds with LD50 from 2,42 to 11,12 mg/l (IV and V classes), and symmetrical salts with similar length of alkyl chain belong to II class of highly toxic substances. Reduction of alkyl chain length in the structure of asymmetric imidazolium salts practically does not effect on the level of their toxicity,but the presence of such reduction in the structure of symmetric salts leads to a significant increase of the toxic potential corresponding to class 1 of supertoxic compounds. It is shown that significant reduction in toxic effects of imidazolium salts is due to the presence in their structure of 2- hydroxyethyl fragment or complex formation with β cyclodextrin, which leads in a 10-fold decrease in studied compounds toxicity of and only in 5-20% decrease in their antimicrobial activity. The pyridinium salts based are classified as classes I, IV and V high, moderate and low toxic substances. Functionalized pyridinium salts especially with hydroxyethyl group on the pyridine ring are moderate toxic compounds of IV toxicity class and esterfunctionalized pyridinium salts are low-toxic compounds of V class. Alkyl guanidinium salts based with esterfunctionalized alkyl chain are small toxic compounds of V class. Most of the studied sulfur-substituted phosphonium salts (at position 5 of the oxazole ring) are highly toxic compounds of III class toxicity, and the 5-amino-1,3-oxazol-4-ylphosphonium salts are moderately toxic compounds of the IV toxicity class. N-miristoiltransferaze of Candida albicans inhibitors 1-dodecyl-3-methylimidazolium - 1- dodecyl 3-(2- hydroxyethyl) imidazolium - and 1-dodecyl pyridinium chlorides are offered as potential agents of dual action with antifungal and anticancer properties.
Product Description
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Hodyna Diana M.
Derevjanko Kateryna Yu.
Kalashnikova Larisa E.
Kovalishyn Vasiliy V.
Semenyuta Ivan V.
Trush Mariya М.
Shut Oleksandr О.
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2020-04-02
