Siyamak Shahab and Masoome Sheikhi* Pages 645 - 654 ( 10 )
<P>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. </P><P> 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. </P><P> 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. </P><P> 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. </P><P> Conclusion: Therefore, TZV can be used for potential application against the Coronavirus 2019-nCoV.</P>
Triazavirin, coronavirus, DFT, electronic properties, molecular docking, HOMO-LUMO.
Belarusian State University, ISEI BSU, Minsk, Independent Researcher, Gonbad-e-Kavoos