Affiliation:
1. Belarusian State University, ISEI BSU, Minsk, Belarus
2. Independent Researcher, Gonbad-e-Kavoos, Iran
Abstract
Background:
Triazavirin (2-methylsulfanyl-6-nitro[1,2,4]triazolo[5,1-c][1,2,4]
triazin-7(4H)-one, TZV) is an antiviral drug synthesized. TZV is being investigated for
potential application against the Coronavirus 2019-nCoV.
Aim and Objective:
In order to find candidate drugs for 2019-nCoV, we have carried out a
computational study to screen for effective available drug Triazavirin (C5H4N6O3S)
which may work as inhibitor for the Mpro of 2019-nCoV.
Methods:
In the present work, first time the molecular structure of title molecule has
been investigated using Density Functional Theory (DFT/B3LYP/MidiX) in gas phase.
Results:
The molecular HOMO-LUMO, excitation energies and oscillator strengths of
investigated compound have also been calculated and presented. The interaction of
TZV compound with the Coronavirus was performed by molecular docking studies.
Conclusion:
Therefore, TZV can be used for potential application against the
Coronavirus 2019-nCoV.
Publisher
Bentham Science Publishers Ltd.
Subject
Molecular Biology,Molecular Medicine,General Medicine,Biochemistry
Cited by
17 articles.
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