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http://dspace.zsmu.edu.ua/handle/123456789/21228
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Название: | Computer models for the prediction of antimicrobial activity of 4-((5-(decylthio)-4-methyL-4H-1,2,4-triazol-3-yl)methyl)morpholine as a potential medicine |
Авторы: | Ogloblina, M. Bushuyeva, I. V. Parchenko, V. V. Gutiy, B. Zazharskyi, V. Davydenko, P. Kulishenko, O. Бушуєва, Інна Володимирівна Парченко, Володимир Володимирович |
Ключевые слова: | 1,2,4-triazole antifungal activity biologically active compounds computer models molecular docking |
Дата публикации: | 2024 |
Библиографическое описание: | Computer models for the prediction of antimicrobial activity of 4-((5-(decylthio)-4-methyL-4H-1,2,4-triazol-3-yl)methyl)morpholine as a potential medicine / M. Ogloblina, I. Bushuyeva, V. Parchenko. B. Gutiy, V. Zazharskyi, P. Davydenko, O. Kulishenko // Питання хімії та хімічної технології. - 2024. - N 4. - P. 124-132. - https://doi.org/10.32434/0321-4095-2024-155-4-124-132. |
Аннотация: | The article is devoted to the polypharmacological profiling of 4-((5-(decylthio)-4-methyl-
4H-1,2,4-triazole-3-yl)methyl)morpholine, which has potential as an antimicrobial agent.
The study was conducted using 15,148 electronic pharmacophore models of organisms,
ranked according to the Tversky index. A detailed analysis of the compound’s interactions
with selected enzymes showed that 4-((5-(decylthio)-4-methyl-4H-1,2,4-triazole-3-
yl)methyl)morpholine forms classical types of bonds with chosen biotargets. The key
amino acid residues involved in the formation of complexes were also identified. Based
on the binding profiles observed for selected complexes with the active centers of thymidine
kinase (4IVR), phosphate synthase (1G6C), and biotin carboxylase (2W6O), it can be
concluded that this bioactive ligand is likely to exhibit antibacterial and antiviral effects
by inhibiting molecular and biological processes in pathogenic organisms. The chosen
targets had acceptable binding modes with 4-((5-(decylthio)-4-methyl-4H-1,2,4-triazole-
3-yl)methyl)morpholine, did not form unwanted contacts, and interacted with some
critically important amino acid residues. This suggests the potential for further use in
virtual screening, computer modeling, and more in-depth in vitro and in vivo studies.
The results of the multitarget analysis could contribute to the development of new
antimicrobial drugs effective against various types of infectious agents. |
URI: | http://dspace.zsmu.edu.ua/handle/123456789/21228 |
Располагается в коллекциях: | Наукові праці. (Токсикологічна та неорганічна хімія) Наукові праці. (УЕФ та фарм. технології ННІПО)
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