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

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