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Interaction between Graphene-Based Materials and Small Ag, Cu, and CuO Clusters: A Molecular Dynamics Study

The excessive use of antibiotics has contributed to the rise in antibiotic-resistant bacteria, and thus, new antibacterial compounds must be developed. Composite materials based on graphene and its derivatives doped with metallic and metallic oxide nanoparticles, particularly Ag, Cu, and Cu oxides,...

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Detalles Bibliográficos
Autores principales: Lado-Touriño, Isabel, Páez-Pavón, Alicia
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8224558/
https://www.ncbi.nlm.nih.gov/pubmed/34071127
http://dx.doi.org/10.3390/nano11061378
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author Lado-Touriño, Isabel
Páez-Pavón, Alicia
author_facet Lado-Touriño, Isabel
Páez-Pavón, Alicia
author_sort Lado-Touriño, Isabel
collection PubMed
description The excessive use of antibiotics has contributed to the rise in antibiotic-resistant bacteria, and thus, new antibacterial compounds must be developed. Composite materials based on graphene and its derivatives doped with metallic and metallic oxide nanoparticles, particularly Ag, Cu, and Cu oxides, hold great promise. These materials are often modified with polyethylene glycol (PEG) to improve their pharmacokinetic behavior and their solubility in biological media. In this work, we performed molecular dynamics (MD) simulations to study the interaction between small Ag, Cu, and CuO clusters and several graphene-based materials. These materials include pristine graphene (PG) and pristine graphene nanoplatelets (PGN) as well as PEGylated graphene oxide (GO_PEG) and PEGylated graphene oxide nanoplatelets (GO-PEG_N). We calculated the adsorption energies, mean equilibrium distances between the nanoparticles and graphene surfaces, and mean square displacement (MSD) of the nanoclusters. The results show that PEGylation favors the adsorption of the clusters on the graphene surfaces, causing an increase in adsorption energies and a decrease in both distances and MSD values. The strengthening of the interaction could be crucial to obtain effective antibacterial compounds.
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spelling pubmed-82245582021-06-25 Interaction between Graphene-Based Materials and Small Ag, Cu, and CuO Clusters: A Molecular Dynamics Study Lado-Touriño, Isabel Páez-Pavón, Alicia Nanomaterials (Basel) Article The excessive use of antibiotics has contributed to the rise in antibiotic-resistant bacteria, and thus, new antibacterial compounds must be developed. Composite materials based on graphene and its derivatives doped with metallic and metallic oxide nanoparticles, particularly Ag, Cu, and Cu oxides, hold great promise. These materials are often modified with polyethylene glycol (PEG) to improve their pharmacokinetic behavior and their solubility in biological media. In this work, we performed molecular dynamics (MD) simulations to study the interaction between small Ag, Cu, and CuO clusters and several graphene-based materials. These materials include pristine graphene (PG) and pristine graphene nanoplatelets (PGN) as well as PEGylated graphene oxide (GO_PEG) and PEGylated graphene oxide nanoplatelets (GO-PEG_N). We calculated the adsorption energies, mean equilibrium distances between the nanoparticles and graphene surfaces, and mean square displacement (MSD) of the nanoclusters. The results show that PEGylation favors the adsorption of the clusters on the graphene surfaces, causing an increase in adsorption energies and a decrease in both distances and MSD values. The strengthening of the interaction could be crucial to obtain effective antibacterial compounds. MDPI 2021-05-23 /pmc/articles/PMC8224558/ /pubmed/34071127 http://dx.doi.org/10.3390/nano11061378 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Lado-Touriño, Isabel
Páez-Pavón, Alicia
Interaction between Graphene-Based Materials and Small Ag, Cu, and CuO Clusters: A Molecular Dynamics Study
title Interaction between Graphene-Based Materials and Small Ag, Cu, and CuO Clusters: A Molecular Dynamics Study
title_full Interaction between Graphene-Based Materials and Small Ag, Cu, and CuO Clusters: A Molecular Dynamics Study
title_fullStr Interaction between Graphene-Based Materials and Small Ag, Cu, and CuO Clusters: A Molecular Dynamics Study
title_full_unstemmed Interaction between Graphene-Based Materials and Small Ag, Cu, and CuO Clusters: A Molecular Dynamics Study
title_short Interaction between Graphene-Based Materials and Small Ag, Cu, and CuO Clusters: A Molecular Dynamics Study
title_sort interaction between graphene-based materials and small ag, cu, and cuo clusters: a molecular dynamics study
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8224558/
https://www.ncbi.nlm.nih.gov/pubmed/34071127
http://dx.doi.org/10.3390/nano11061378
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