A novel coumarin-triazole-thiophene hybrid: synthesis, characterization, ADMET prediction, molecular docking and molecular dynamics studies with a series of SARS-CoV-2 proteins
Электронный научный архив УРФУ
Информация об архиве | Просмотр оригинала| Поле | Значение | |
| Заглавие |
A novel coumarin-triazole-thiophene hybrid: synthesis, characterization, ADMET prediction, molecular docking and molecular dynamics studies with a series of SARS-CoV-2 proteins
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| Автор |
Omar, R. A.
Koparir, P. Sarac, K. Koparir, M. Safin, D. A. |
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| Тематика |
COMPUTATIONAL STUDY
COUMARIN DFT SYNTHESIS THIOPHENE TRIAZOLE ADSORPTION BIOSYNTHESIS CORONAVIRUS DENSITY FUNCTIONAL THEORY DISEASES ELECTRONIC PROPERTIES MOLECULAR DYNAMICS MOLECULAR MODELING NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY THIOPHENE TOXICITY 2H CHROMEN 2 ONES ADMET PROPERTIES COMPUTATIONAL STUDIES COUMARIN DFT DFT CALCULATION DYNAMIC STUDIES DYNAMICS SIMULATION MOLECULAR DOCKING TRIAZOLE PROTEINS |
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| Описание |
Synthesis, characterization and theoretical studies of a novel coumarin-triazole-thiophene hybrid 4-(((4-ethyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl)thio)methyl)-6,7-dimethyl-2H-chromen-2-one (1), which was fabricated from 4-ethyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol and 4-(chloromethyl)-6,7-dimethyl-2H-chromen-2-one, are reported. The resulting compound was characterized by microanalysis, IR, 1H, and 13C APT NMR spectroscopy. The DFT calculations examined the structure and electronic properties of 1 in gas phase. Its reactivity descriptors and molecular electrostatic potential revealed the reactivity and the reactive centers of 1. ADMET properties of 1 were evaluated using the respective online tools. It was established that 1 exhibit positive gastrointestinal absorption properties and negative human blood-brain barrier penetration. The Toxicity Model Report revealed that 1 belongs to toxicity class 4. Molecular docking was additionally applied to study the interaction of 1 with some SARS-CoV-2 proteins. It was established that the title compound is active against all the applied proteins with the most efficient interaction with Papain-like protease (PLpro). The interaction of 1 with the applied proteins was also studied using molecular dynamics simulations. Graphical abstract: A novel coumarin-triazole-thiophene hybrid 4-(((4-ethyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl)thio)methyl)-6,7-dimethyl-2H-chromen-2-one (1) is reported. The structure and electronic properties of 1 were examined by the DFT calculations. ADMET properties of 1 were also evaluated. Molecular docking and molecular dynamics simulations were applied to study interactions of 1 with a series of the SARS-CoV-2 proteins.[Figure not available: see fulltext.]. © 2023, Indian Academy of Sciences.
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| Дата |
2024-04-05T16:30:20Z
2024-04-05T16:30:20Z 2023 |
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| Тип |
Article
Journal article (info:eu-repo/semantics/article) |info:eu-repo/semantics/publishedVersion |
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| Идентификатор |
Omar, RA, Koparir, P, Sarac, K, Koparir, M & Safin, DA 2023, 'A novel coumarin-triazole-thiophene hybrid: synthesis, characterization, ADMET prediction, molecular docking and molecular dynamics studies with a series of SARS-CoV-2 proteins', Journal of Chemical Sciences, Том. 135, № 1, 6. https://doi.org/10.1007/s12039-022-02127-0
Omar, R. A., Koparir, P., Sarac, K., Koparir, M., & Safin, D. A. (2023). A novel coumarin-triazole-thiophene hybrid: synthesis, characterization, ADMET prediction, molecular docking and molecular dynamics studies with a series of SARS-CoV-2 proteins. Journal of Chemical Sciences, 135(1), [6]. https://doi.org/10.1007/s12039-022-02127-0 0974-3626 Final All Open Access, Bronze, Green https://www.scopus.com/inward/record.uri?eid=2-s2.0-85146458208&doi=10.1007%2fs12039-022-02127-0&partnerID=40&md5=3b792d7aa42cf2c752abb552c291a4fd https://link.springer.com/content/pdf/10.1007/s12039-022-02127-0.pdf http://elar.urfu.ru/handle/10995/130681 10.1007/s12039-022-02127-0 85146458208 000917246100001 |
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en
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| Права |
Open access (info:eu-repo/semantics/openAccess)
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| Формат |
application/pdf
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| Издатель |
Springer
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| Источник |
Journal of Chemical Sciences
Journal of Chemical Sciences |
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