Іn-silico STUDY OF ANTHRAQUINONE DERIVATIVES AS PROBABLE INHIBITORS OF COVID-19
Keywords:Аnthraquinones, triazene, molecular docking, RNA polymerase, protease Covid-19.
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. Chemo-informatics 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 pocket the N3 binding site of the Coronavirus primary protease.
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