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0223U001018,
0122U000969
,
Design and modification of N-substituted-1,4-quinone imines: targeted synthesis, study of bioactivity by methods in silico, in vitro, in vivo
Avdieienko Anatolii P., д.х.н.
24-01-2023
Donbass State Engineering Academy
The object of the study is N-substituted 1,4-quinone imines and products of their chemical modification. Methods: organic synthesis, NMR 1H and 13C spectroscopy, IR-spectroscopy, quantum-chemical calculations, elemental analysis, in Silico study, the study of biological activity by in vitro and in vivo method, molecular docking. As a result of the study of conformational transformations in solutions of N-arylaminocarbonyl-1,4-benzoquinone monomonimines it was found that in solutions of these compounds two processes occur simultaneous: Z,E-isomerization with respect to C=N bond and inhibited rotation around –NH-C(O)- bond which can be registered using NMR 1H spectroscopy. It was established that Z,E-isomerization with respect to the C=N bond for N-arylaminocarbonyl-1,4-benzoquinone monoimines runs under inversion mechanism. The theoretical values of barriers, calculated using quantum-chemical calculations, were well consistent with the experimental data. The development of new biologically active compounds with diuretic activity iwas performed using the methodology in Silico. The molecular docking of the combinatorial library of aroylhydrazones of ethers of quinone oxime confirmed their high affinity for Ca II. Simple convenient synthesis techniques have been developed, which give N'-(4-[(aroyloxy)imino]cyclohexa-2,5-dien-1-1-iliden)benzohydrazides by the reaction of 1.4-benzoquinone oxime with O-aroylethers of 1,4-benzoquinone oximes. Among the synthesized N'-(4-[(aroyloxy)imino]cyclohexa-2,5-dien-1-iliden)benzohydrazides it was found compounds which significantly increase the daily diuresis compared to the control group. It was established that the most active compound was N'-(4-[(2-chlorobenzoyloxi)imino]cyclohexa-2,5-dien-1-iliden)-3-nitrobenzohydrazide, which by daily diuresis (9.78 ± 0.19 ml/100 g; 352.8%) exceeds the preparation of comparison "Hydrochlorothiazide" (5.85 ± 0.21 ml/100 g; 170.8%).
Avdieienko Anatolii P.
Apuhtina Nadiya V.
Kovalenko Sergij I.
Konovalova Svetlana A.
Lubenets Vira Ilkivna
Santalova Anna O
Yusina Anna L.
2023-01-24
Updated: 2026-01-10
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