摘要
背景:Triazavirin(2-methylsulfanyl-6-nitro[1,2,4]triazolo[5,1-c][1,2,4]triazin-7(4H)-one,TZV)是一种合成的抗病毒药物。 正在研究 TZV 是否有可能用于对抗冠状病毒 2019-nCoV。 目标和 目的:为了寻找 2019-nCoV 的候选药物,我们进行了一项计算研究,以筛选可作为 2019-nCoV Mpro 抑制剂的有效药物 Triazavirin (C5H4N6O3S)。 方法:在目前的工作中,第一次使用密度泛函理论(DFT/B3LYP/MidiX)在气相中研究了标题分子的分子结构。 结果:还计算并呈现了所研究化合物的分子 HOMO-LUMO、激发能和振子强度。 TZV 化合物与冠状病毒的相互作用是通过分子对接研究进行的。 结论:因此,TZV 可用于对抗冠状病毒 2019-nCoV 的潜在应用。
关键词: Triazavirin,冠状病毒,DFT,电子特性,分子对接,HOMO-LUMO。
Current Molecular Medicine
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.
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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
DOI https://dx.doi.org/10.2174/1566524020666200521075848 |
Print ISSN 1566-5240 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5666 |
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