Investigation of Cu metal nanoparticles with different morphologies to inhibit SARS-CoV-2 main protease and spike glycoprotein using Molecular Docking and Dynamics Simulation

Nowadays, considering the spread of the coronavirus as a global threat, scientific research on this virus through simulation has been increasing. In this study, effect of Cu nanocluster on prevention and control of disease transmission was examined using molecular docking and molecular dynamics simu...

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Autores principales: Aallaei, Mohammadreza, Molaakbari, Elaheh, Mostafavi, Paridokht, Salarizadeh, Navvabeh, Maleksah, Rahime Eshaghi, Afzali, Dariush
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier B.V. 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8719269/
https://www.ncbi.nlm.nih.gov/pubmed/35001970
http://dx.doi.org/10.1016/j.molstruc.2021.132301
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author Aallaei, Mohammadreza
Molaakbari, Elaheh
Mostafavi, Paridokht
Salarizadeh, Navvabeh
Maleksah, Rahime Eshaghi
Afzali, Dariush
author_facet Aallaei, Mohammadreza
Molaakbari, Elaheh
Mostafavi, Paridokht
Salarizadeh, Navvabeh
Maleksah, Rahime Eshaghi
Afzali, Dariush
author_sort Aallaei, Mohammadreza
collection PubMed
description Nowadays, considering the spread of the coronavirus as a global threat, scientific research on this virus through simulation has been increasing. In this study, effect of Cu nanocluster on prevention and control of disease transmission was examined using molecular docking and molecular dynamics simulation studies on the SARS-CoV-2 main protease and spike glycoprotein. The cytotoxicity of different shapes of copper NPs and resonance changes of their surface plasmons on inactivation of the coronavirus was examined in order to control replication of coronavirus through copper NPs, active site of protease and spike glycoprotein. The simulations results showed that interactions of SARS-CoV-2 main protease and spike glycoprotein target and cylindrical and conical copper NPs ligands were more efficient than spherical copper NPs.
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spelling pubmed-87192692022-01-03 Investigation of Cu metal nanoparticles with different morphologies to inhibit SARS-CoV-2 main protease and spike glycoprotein using Molecular Docking and Dynamics Simulation Aallaei, Mohammadreza Molaakbari, Elaheh Mostafavi, Paridokht Salarizadeh, Navvabeh Maleksah, Rahime Eshaghi Afzali, Dariush J Mol Struct Article Nowadays, considering the spread of the coronavirus as a global threat, scientific research on this virus through simulation has been increasing. In this study, effect of Cu nanocluster on prevention and control of disease transmission was examined using molecular docking and molecular dynamics simulation studies on the SARS-CoV-2 main protease and spike glycoprotein. The cytotoxicity of different shapes of copper NPs and resonance changes of their surface plasmons on inactivation of the coronavirus was examined in order to control replication of coronavirus through copper NPs, active site of protease and spike glycoprotein. The simulations results showed that interactions of SARS-CoV-2 main protease and spike glycoprotein target and cylindrical and conical copper NPs ligands were more efficient than spherical copper NPs. Elsevier B.V. 2022-04-05 2021-12-31 /pmc/articles/PMC8719269/ /pubmed/35001970 http://dx.doi.org/10.1016/j.molstruc.2021.132301 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
Aallaei, Mohammadreza
Molaakbari, Elaheh
Mostafavi, Paridokht
Salarizadeh, Navvabeh
Maleksah, Rahime Eshaghi
Afzali, Dariush
Investigation of Cu metal nanoparticles with different morphologies to inhibit SARS-CoV-2 main protease and spike glycoprotein using Molecular Docking and Dynamics Simulation
title Investigation of Cu metal nanoparticles with different morphologies to inhibit SARS-CoV-2 main protease and spike glycoprotein using Molecular Docking and Dynamics Simulation
title_full Investigation of Cu metal nanoparticles with different morphologies to inhibit SARS-CoV-2 main protease and spike glycoprotein using Molecular Docking and Dynamics Simulation
title_fullStr Investigation of Cu metal nanoparticles with different morphologies to inhibit SARS-CoV-2 main protease and spike glycoprotein using Molecular Docking and Dynamics Simulation
title_full_unstemmed Investigation of Cu metal nanoparticles with different morphologies to inhibit SARS-CoV-2 main protease and spike glycoprotein using Molecular Docking and Dynamics Simulation
title_short Investigation of Cu metal nanoparticles with different morphologies to inhibit SARS-CoV-2 main protease and spike glycoprotein using Molecular Docking and Dynamics Simulation
title_sort investigation of cu metal nanoparticles with different morphologies to inhibit sars-cov-2 main protease and spike glycoprotein using molecular docking and dynamics simulation
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8719269/
https://www.ncbi.nlm.nih.gov/pubmed/35001970
http://dx.doi.org/10.1016/j.molstruc.2021.132301
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