Triazavirin - 2019-nCoV 冠状病毒 M 蛋白酶的潜在抑制剂：DFT 研究

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.

Cite this article as:

Triazavirin - Potential Inhibitor for 2019-nCoV Coronavirus M Protease: A DFT Study, Current Molecular Medicine 2021; 21 (8) . https://dx.doi.org/10.2174/1566524020666200521075848