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http://dspace.zsmu.edu.ua/handle/123456789/20546
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Название: | Synthesis, characterization, molecular docking studies of new alkyl derivatives of 5-(2-bromo-4-fluorophenyl)-4-ethyl-4H--1, 2, 4-triazole-3-thiol |
Авторы: | Shcherbyna, R. O. Kalchenko, V. V. Kulish, S. M. Salionov, V. O. Morozova, L. Nedorezaniuk, N. Mazur, O. Щербина, Роман Олександрович Кальченко, Валерій Володимирович Куліш, Сергій Миколайович Саліонов, Володимир Олександрович |
Ключевые слова: | 1,2,4-triazole synthesis molecular docking anti-inflammatory activity in silico |
Дата публикации: | 2023 |
Библиографическое описание: | Synthesis, characterization, molecular docking studies of new alkyl derivatives of 5-(2-bromo-4-fluorophenyl)-4-ethyl-4H--1, 2, 4-triazole-3-thiol / R. Shcherbyna, V. Kalchenko, S. Kulish, V. Salionov, L. Morozova, N. Nedorezaniuk, O. Mazur // Česká a Slovenska Farmacie. - 2023. - Vol. 72, N 4. - P. 190-200. |
Аннотация: | The main goal of this article is to present the results of
the synthesis of new alkyl derivatives of 5-(2-bromo-
4-fluorophenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol and
molecular docking studies against COX-1 and COX-
2. Previous studies have established a wide range
of biological activity of 1,2,4-triazole derivatives.
Therefore, it was essential to determine how a new
series of 1,2,4-triazole derivatives would provide
potential anti-inflammatory activity. To reach the
goal, raw alkyl derivatives of 5-(2-bromo-4-fluorophenyl)-
4-ethyl-4H-1,2,4-triazole-3-thiols (2a-2i) from
5-(2-bromo-4-fluorophenyl)-4-ethyl-4H-1,2,4-triazole-
3-thiol (1e) were obtained. The structure of the
synthesized compounds was confirmed by 1H-NMR
elemental analyses. The individuality and purity
of compounds were confirmed by the method of liquid chromatography-mass spectrometry. These
compounds have a relatively simple synthesis scheme,
which gives them an advantage in creating a potential
drug, and the appearance of alkyl radicals in the
molecule should positively affect pharmacokinetic
indicators, stability, selectivity, and bioavailability.
An in silico study was conducted for the synthesized
compounds, namely molecular docking, in relation
to the interaction with COX-1 and COX-2. Based on
the selectivity indexes of binding modes observed
for the selected compounds (2e, 2g) with active
COX-1 centers, it was found that compounds can
reliably exhibit their anti-inflammatory effect through
the prostaglandin biosynthesis pathway, inhibiting
COX-1 instead of COX-2. The effect of hydrophobic
interactions of alkyl groups of 1,2,4-triazole derivatives
on changes in affinity and selectivity to COX-1 or COX-2
has also been proven. Therefore, derivatives of 1,2,4 are
promising candidates for improvement, further study,
and future development of new, more powerful antiinflammatory
drugs for therapeutic use. |
URI: | http://dspace.zsmu.edu.ua/handle/123456789/20546 |
Располагается в коллекциях: | Наукові праці. (Біохімія) Наукові праці. (Токсикологічна та неорганічна хімія)
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