| Autor: |
Shupeniuk, Vasyl I., Nepolraj, Amaladoss, Taras, Tatiana N., Sabadakh, Oksana P., Matkivskyi, Mykola Р., Luchkevych, Yevhen R. |
| Zdroj: |
Journal of Chemistry & Technologies; 2022, Vol. 30 Issue 2, p151-158, 8p |
| Abstrakt: |
Five previously known anthraquinones with amino derivatives and synthesized new triazene (1-[(1E)-3,3-bis(2-hydroxyethyl)triaz-1-en-1-ol]-4-[(2-hydroxyethyl)amino]anthracene-9,10-dione) were evaluated in-silico as inhibitors of COVID-19 main protease. Preliminary screening has shown that the presence of a sulfo group in the second position of the anthraquinone ring reduces activity, probably due to the inability of the molecule to cross the hydrophilic-lipophilic barrier. Therefore, the desulfation reaction of 4-substituted anthraquinone was carried out and triazene was synthesized on its basis, which due to the presence of a triazene bridge showed good activity. The structures of the synthesized compound were confirmed by IR, 1H, 13C NMR, and LC-MS spectral studies. Chemoinformatics study showed that the compound obeyed the Lipinski's rule. Computational docking analysis was performed using PyRx, AutoDock Vina option based on scoring functions. In-silico molecular docking study results demonstrated greater binding energy and affinity to the active binding site of the N3 Coronavirus primary protease. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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