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Название: Indolyl-Derived 4H-Imidazoles: PASE Synthesis, Molecular Docking and In Vitro Cytotoxicity Assay
Авторы: Nikiforov, E. A.
Vaskina, N. F.
Moseev, T. D.
Varaksin, M. V.
Butorin, I. I.
Melekhin, V. V.
Tokhtueva, M. D.
Mazhukin, D. G.
Tikhonov, A. Y.
Charushin, V. N.
Chupakhin, O. N.
Дата публикации: 2023
Издатель: MDPI
Библиографическое описание: Nikiforov, EA, Vaskina, NF, Moseev, TD, Varaksin, MV, Butorin, II, Melekhin, VV, Tokhtueva, MD, Mazhukin, DG, Tikhonov, AY, Charushin, VN & Chupakhin, ON 2023, 'Indolyl-Derived 4H-Imidazoles: PASE Synthesis, Molecular Docking and In Vitro Cytotoxicity Assay', Processes, Том. 11, № 3, 846. https://doi.org/10.3390/pr11030846
Nikiforov, E. A., Vaskina, N. F., Moseev, T. D., Varaksin, M. V., Butorin, I. I., Melekhin, V. V., Tokhtueva, M. D., Mazhukin, D. G., Tikhonov, A. Y., Charushin, V. N., & Chupakhin, O. N. (2023). Indolyl-Derived 4H-Imidazoles: PASE Synthesis, Molecular Docking and In Vitro Cytotoxicity Assay. Processes, 11(3), [846]. https://doi.org/10.3390/pr11030846
Аннотация: The strategy of the nucleophilic substitution of hydrogen (SNH) was first applied for the metal-free C-H/C-H coupling reactions of 4H-imidazole 3-oxides with indoles. As a result, a series of novel bifunctional azaheterocyclic derivatives were obtained in yields up to 95%. In silico experiments on the molecular docking were performed to evaluate the binding possibility of the synthesized small azaheterocyclic molecules to the selected biotargets (BACE1, BChE, CK1δ, AChE) associated with the pathogenesis of neurodegenerative diseases. To assess the cytotoxicity for the synthesized compounds, a series of in vitro experiments were also carried out on healthy human embryo kidney cells (HEK-293). The leading compound bearing both 5-phenyl-4H-imidazole and 1-methyl-1H-indole moieties was defined as the prospective molecule possessing the lowest cytotoxicity (IC50 > 300 µM on HEK-293) and the highest binding energy in the protein–ligand complex (AChE, −13.57 kcal/mol). The developed compounds could be of particular interest in medicinal chemistry, particularly in the targeted design of small-molecule candidates for the treatment of neurodegenerative disorders. © 2023 by the authors.
Ключевые слова: AZAHETEROCYCLES
C-H FUNCTIONALIZATION
IMIDAZOLES
IN VITRO CYTOTOXICITY ASSAY
INDOLES
MOLECULAR DOCKING
NEURODEGENERATIVE DISEASES
NUCLEOPHILIC SUBSTITUTION OF HYDROGEN
PASE
URI: http://elar.urfu.ru/handle/10995/130368
Условия доступа: info:eu-repo/semantics/openAccess
cc-by
Текст лицензии: https://creativecommons.org/licenses/by/4.0/
Идентификатор SCOPUS: 85151628875
Идентификатор WOS: 000958762900001
Идентификатор PURE: 37083016
ISSN: 2227-9717
DOI: 10.3390/pr11030846
Сведения о поддержке: Ministry of Education and Science of the Russian Federation, Minobrnauka: 075-15-2022-1118, W03.31.0034; Russian Science Foundation, RSF: 20-73-10077
The chemical design, synthesis and characterization of indolyl-derived 4H -imidazoles and in vitro studies were supported by the Russian Science Foundation (Project # 20-73-10077). The in silico studies were supported by the Ministry of Science and Higher Education of the Russian Federation (Ref. # 075-15-2022-1118, dated 29 June 2022). The synthesis of starting 4H -imidazole N -oxide substrates was supported by the Ministry of Science and Higher Education of the Russian Federation (Project # 14.W03.31.0034).
Карточка проекта РНФ: 20-73-10077
Располагается в коллекциях:Научные публикации ученых УрФУ, проиндексированные в SCOPUS и WoS CC

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