Quantum mechanical studies of the adsorption of Remdesivir, as an effective drug for treatment of COVID-19, on the surface of pristine, COOH-functionalized and S-, Si- and Al- doped carbon nanotubes

Remdesivir has been recognized as an important medicine in the control of COVID-19 illness. Since carbon nanotubes were considered in the design of novel drug delivery vehicles, the interaction between simple CNT, functionalized CNT by carboxylic group and S-, Al-, and Si-doped CNT and Remdesivir dr...

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Detalles Bibliográficos
Autores principales: Bagheri Novir, Samaneh, Aram, Mohammad Reza
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier B.V. 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7861578/
https://www.ncbi.nlm.nih.gov/pubmed/33564274
http://dx.doi.org/10.1016/j.physe.2021.114668
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author Bagheri Novir, Samaneh
Aram, Mohammad Reza
author_facet Bagheri Novir, Samaneh
Aram, Mohammad Reza
author_sort Bagheri Novir, Samaneh
collection PubMed
description Remdesivir has been recognized as an important medicine in the control of COVID-19 illness. Since carbon nanotubes were considered in the design of novel drug delivery vehicles, the interaction between simple CNT, functionalized CNT by carboxylic group and S-, Al-, and Si-doped CNT and Remdesivir drug were studied using density functional theory (DFT) and time dependent DFT (TDDFT) calculations. The results of this work show that the Si-doped CNT is the best drug delivery system for Remdesivir due to its better electronic, energetic, adsorption and thermodynamic properties.
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spelling pubmed-78615782021-02-05 Quantum mechanical studies of the adsorption of Remdesivir, as an effective drug for treatment of COVID-19, on the surface of pristine, COOH-functionalized and S-, Si- and Al- doped carbon nanotubes Bagheri Novir, Samaneh Aram, Mohammad Reza Physica E Low Dimens Syst Nanostruct Article Remdesivir has been recognized as an important medicine in the control of COVID-19 illness. Since carbon nanotubes were considered in the design of novel drug delivery vehicles, the interaction between simple CNT, functionalized CNT by carboxylic group and S-, Al-, and Si-doped CNT and Remdesivir drug were studied using density functional theory (DFT) and time dependent DFT (TDDFT) calculations. The results of this work show that the Si-doped CNT is the best drug delivery system for Remdesivir due to its better electronic, energetic, adsorption and thermodynamic properties. Elsevier B.V. 2021-05 2021-02-04 /pmc/articles/PMC7861578/ /pubmed/33564274 http://dx.doi.org/10.1016/j.physe.2021.114668 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
Bagheri Novir, Samaneh
Aram, Mohammad Reza
Quantum mechanical studies of the adsorption of Remdesivir, as an effective drug for treatment of COVID-19, on the surface of pristine, COOH-functionalized and S-, Si- and Al- doped carbon nanotubes
title Quantum mechanical studies of the adsorption of Remdesivir, as an effective drug for treatment of COVID-19, on the surface of pristine, COOH-functionalized and S-, Si- and Al- doped carbon nanotubes
title_full Quantum mechanical studies of the adsorption of Remdesivir, as an effective drug for treatment of COVID-19, on the surface of pristine, COOH-functionalized and S-, Si- and Al- doped carbon nanotubes
title_fullStr Quantum mechanical studies of the adsorption of Remdesivir, as an effective drug for treatment of COVID-19, on the surface of pristine, COOH-functionalized and S-, Si- and Al- doped carbon nanotubes
title_full_unstemmed Quantum mechanical studies of the adsorption of Remdesivir, as an effective drug for treatment of COVID-19, on the surface of pristine, COOH-functionalized and S-, Si- and Al- doped carbon nanotubes
title_short Quantum mechanical studies of the adsorption of Remdesivir, as an effective drug for treatment of COVID-19, on the surface of pristine, COOH-functionalized and S-, Si- and Al- doped carbon nanotubes
title_sort quantum mechanical studies of the adsorption of remdesivir, as an effective drug for treatment of covid-19, on the surface of pristine, cooh-functionalized and s-, si- and al- doped carbon nanotubes
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7861578/
https://www.ncbi.nlm.nih.gov/pubmed/33564274
http://dx.doi.org/10.1016/j.physe.2021.114668
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