New α-Hydrazinophosphonic acid: Synthesis, characterization, DFT study and in silico prediction of its potential inhibition of SARS-CoV-2 main protease

A new α-Hydrazinophosphonic acid (HDZPA) has been synthesized and its molecular structure was determined using spectroscopic methods. The Density Functional Theory (DFT) at the B3LYP/6–31 G (d,p) level was utilized to determine the electronic properties, vibrational modes and active sites of the exa...

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Autores principales: Benbouguerra, Khalissa, Chafai, Nadjib, Chafaa, Salah, Touahria, Youcef Islam, Tlidjane, Hamida
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier B.V. 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8059216/
https://www.ncbi.nlm.nih.gov/pubmed/33903777
http://dx.doi.org/10.1016/j.molstruc.2021.130480
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author Benbouguerra, Khalissa
Chafai, Nadjib
Chafaa, Salah
Touahria, Youcef Islam
Tlidjane, Hamida
author_facet Benbouguerra, Khalissa
Chafai, Nadjib
Chafaa, Salah
Touahria, Youcef Islam
Tlidjane, Hamida
author_sort Benbouguerra, Khalissa
collection PubMed
description A new α-Hydrazinophosphonic acid (HDZPA) has been synthesized and its molecular structure was determined using spectroscopic methods. The Density Functional Theory (DFT) at the B3LYP/6–31 G (d,p) level was utilized to determine the electronic properties, vibrational modes and active sites of the examined molecule. In this context, some quantum chemical parameters have been calculated in order to discuss the reactivity of the studied molecule. Also, the inhibition activity of the investigated α-Hydrazinophosphonic acid for SARS-CoV-2 main protease (M(pro)) and RNA dependent RNA polymerase (RdRp) has been predicted using in silico docking.
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spelling pubmed-80592162021-04-22 New α-Hydrazinophosphonic acid: Synthesis, characterization, DFT study and in silico prediction of its potential inhibition of SARS-CoV-2 main protease Benbouguerra, Khalissa Chafai, Nadjib Chafaa, Salah Touahria, Youcef Islam Tlidjane, Hamida J Mol Struct Article A new α-Hydrazinophosphonic acid (HDZPA) has been synthesized and its molecular structure was determined using spectroscopic methods. The Density Functional Theory (DFT) at the B3LYP/6–31 G (d,p) level was utilized to determine the electronic properties, vibrational modes and active sites of the examined molecule. In this context, some quantum chemical parameters have been calculated in order to discuss the reactivity of the studied molecule. Also, the inhibition activity of the investigated α-Hydrazinophosphonic acid for SARS-CoV-2 main protease (M(pro)) and RNA dependent RNA polymerase (RdRp) has been predicted using in silico docking. Elsevier B.V. 2021-09-05 2021-04-21 /pmc/articles/PMC8059216/ /pubmed/33903777 http://dx.doi.org/10.1016/j.molstruc.2021.130480 Text en © 2021 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
Benbouguerra, Khalissa
Chafai, Nadjib
Chafaa, Salah
Touahria, Youcef Islam
Tlidjane, Hamida
New α-Hydrazinophosphonic acid: Synthesis, characterization, DFT study and in silico prediction of its potential inhibition of SARS-CoV-2 main protease
title New α-Hydrazinophosphonic acid: Synthesis, characterization, DFT study and in silico prediction of its potential inhibition of SARS-CoV-2 main protease
title_full New α-Hydrazinophosphonic acid: Synthesis, characterization, DFT study and in silico prediction of its potential inhibition of SARS-CoV-2 main protease
title_fullStr New α-Hydrazinophosphonic acid: Synthesis, characterization, DFT study and in silico prediction of its potential inhibition of SARS-CoV-2 main protease
title_full_unstemmed New α-Hydrazinophosphonic acid: Synthesis, characterization, DFT study and in silico prediction of its potential inhibition of SARS-CoV-2 main protease
title_short New α-Hydrazinophosphonic acid: Synthesis, characterization, DFT study and in silico prediction of its potential inhibition of SARS-CoV-2 main protease
title_sort new α-hydrazinophosphonic acid: synthesis, characterization, dft study and in silico prediction of its potential inhibition of sars-cov-2 main protease
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8059216/
https://www.ncbi.nlm.nih.gov/pubmed/33903777
http://dx.doi.org/10.1016/j.molstruc.2021.130480
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