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

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 applications 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 an inhibitor for the Mpro of 2019nCoV. In the present work, first time, the molecular structure of the title molecule has been investigated using Density Functional Theory (DFT/B3LYP/MidiX) in the gas phase. The molecular HOMO-LUMO, excitation energies and oscillator strengths of the 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 applications against the Coronavirus 2019nCoV.

Automated summary

Triazavirin is a synthesized antiviral drug being investigated for potential applications against the Coronavirus 2019-nCoV. Through computational and molecular docking studies, it has been shown that Triazavirin may work as an inhibitor for the Mpro of 2019nCoV.