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Current Molecular Medicine

Editor-in-Chief

ISSN (Print): 1566-5240
ISSN (Online): 1875-5666

Research Article

Triazavirin - Potential Inhibitor for 2019-nCoV Coronavirus M Protease: A DFT Study

Author(s): Siyamak Shahab and Masoome Sheikhi*

Volume 21 , Issue 8 , 2021

Published on: 21 May, 2020

Page: [645 - 654] Pages: 10

DOI: 10.2174/1566524020666200521075848

Price: $65

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.

Aims and Objectives: 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.

Keywords: Triazavirin, coronavirus, DFT, electronic properties, molecular docking, HOMO-LUMO.


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