Title:Triazavirin - Potential Inhibitor for 2019-nCoV Coronavirus M Protease: A DFT Study
Volume: 21
Issue: 8
关键词:
Triazavirin，冠状病毒，DFT，电子特性，分子对接，HOMO-LUMO。
摘要:
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.
