DFT investigation of atazanavir as potential inhibitor for 2019-nCoV coronavirus M protease

Atazanavir (ATZ) is an antiviral drug synthesized.ATZ is being investigated for potential application against the Coronavirus 2019-nCoV. To find candidate drugs for 2019-nCoV, we have carried out a computational study to screen for effective available drug ATZ which may work as an inhibitor for the...

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Autores principales: Shahab, Siyamak, Sheikhi, Masoome, Alnajjar, Radwan, Saud, Sultan Al, Khancheuski, Maksim, Strogova, Aleksandra
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier B.V. 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7568473/
https://www.ncbi.nlm.nih.gov/pubmed/33100379
http://dx.doi.org/10.1016/j.molstruc.2020.129461
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author Shahab, Siyamak
Sheikhi, Masoome
Alnajjar, Radwan
Saud, Sultan Al
Khancheuski, Maksim
Strogova, Aleksandra
author_facet Shahab, Siyamak
Sheikhi, Masoome
Alnajjar, Radwan
Saud, Sultan Al
Khancheuski, Maksim
Strogova, Aleksandra
author_sort Shahab, Siyamak
collection PubMed
description Atazanavir (ATZ) is an antiviral drug synthesized.ATZ is being investigated for potential application against the Coronavirus 2019-nCoV. To find candidate drugs for 2019-nCoV, we have carried out a computational study to screen for effective available drug ATZ which may work as an inhibitor for the Mpro of 2019-nCoV. In the present work, the first time the molecular structure of ATZ molecule has been studied using Density Functional Theory (CAMB3LYP/6-31G*) in solvent water. The electronic properties, atomic charges, MEP, NBO analysis, and excitation energies of ATZ have also been studied. The interaction of ATZ compound with the Coronavirus was performed by molecular docking studies.
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spelling pubmed-75684732020-10-19 DFT investigation of atazanavir as potential inhibitor for 2019-nCoV coronavirus M protease Shahab, Siyamak Sheikhi, Masoome Alnajjar, Radwan Saud, Sultan Al Khancheuski, Maksim Strogova, Aleksandra J Mol Struct Article Atazanavir (ATZ) is an antiviral drug synthesized.ATZ is being investigated for potential application against the Coronavirus 2019-nCoV. To find candidate drugs for 2019-nCoV, we have carried out a computational study to screen for effective available drug ATZ which may work as an inhibitor for the Mpro of 2019-nCoV. In the present work, the first time the molecular structure of ATZ molecule has been studied using Density Functional Theory (CAMB3LYP/6-31G*) in solvent water. The electronic properties, atomic charges, MEP, NBO analysis, and excitation energies of ATZ have also been studied. The interaction of ATZ compound with the Coronavirus was performed by molecular docking studies. Elsevier B.V. 2021-03-15 2020-10-17 /pmc/articles/PMC7568473/ /pubmed/33100379 http://dx.doi.org/10.1016/j.molstruc.2020.129461 Text en © 2020 Elsevier B.V. All rights reserved. Since January 2020 Elsevier has created a COVID-19 resource centre with free information in English and Mandarin on the novel coronavirus COVID-19. The COVID-19 resource centre is hosted on Elsevier Connect, the company's public news and information website. Elsevier hereby grants permission to make all its COVID-19-related research that is available on the COVID-19 resource centre - including this research content - immediately available in PubMed Central and other publicly funded repositories, such as the WHO COVID database with rights for unrestricted research re-use and analyses in any form or by any means with acknowledgement of the original source. These permissions are granted for free by Elsevier for as long as the COVID-19 resource centre remains active.
spellingShingle Article
Shahab, Siyamak
Sheikhi, Masoome
Alnajjar, Radwan
Saud, Sultan Al
Khancheuski, Maksim
Strogova, Aleksandra
DFT investigation of atazanavir as potential inhibitor for 2019-nCoV coronavirus M protease
title DFT investigation of atazanavir as potential inhibitor for 2019-nCoV coronavirus M protease
title_full DFT investigation of atazanavir as potential inhibitor for 2019-nCoV coronavirus M protease
title_fullStr DFT investigation of atazanavir as potential inhibitor for 2019-nCoV coronavirus M protease
title_full_unstemmed DFT investigation of atazanavir as potential inhibitor for 2019-nCoV coronavirus M protease
title_short DFT investigation of atazanavir as potential inhibitor for 2019-nCoV coronavirus M protease
title_sort dft investigation of atazanavir as potential inhibitor for 2019-ncov coronavirus m protease
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7568473/
https://www.ncbi.nlm.nih.gov/pubmed/33100379
http://dx.doi.org/10.1016/j.molstruc.2020.129461
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