Іn-silico STUDY OF ANTHRAQUINONE DERIVATIVES AS PROBABLE INHIBITORS OF COVID-19

Authors

  • Vasyl I. Shupeniuk Vasyl Stefanyk Precarpathian National University, Ukraine
  • Amaladoss Nepolraj Annai College of Arts and Science, India
  • Tatiana N. Taras Vasyl Stefanyk Precarpathian National University, Ukraine
  • Oksana P. Sabadakh Vasyl Stefanyk Precarpathian National University, Ukraine
  • Mykola Р. Matkivskyi Vasyl Stefanyk Precarpathian National University, Ukraine
  • Yevhen R. Luchkevych Vasyl Stefanyk Precarpathian National University, Ukraine

DOI:

https://doi.org/10.15421/jchemtech.v30i2.244728

Keywords:

Аnthraquinones, triazene, molecular docking, RNA polymerase, protease Covid-19.

Abstract

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.

Author Biography

Vasyl I. Shupeniuk, Vasyl Stefanyk Precarpathian National University

інженер кафедри хімії середовища та хімічної освіти

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Published

2022-07-25

Issue

Vol. 30 No. 2 (2022): Journal of Chemistry and Technologies

Section

Organic Chemistry

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Copyright (c) 2022 Oles Honchar Dnipro National University

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