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. 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. 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. 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. Therefore, TZV can be used for potential application against the Coronavirus 2019-nCoV.