Computational Modeling of the Interaction of Silver Nanoparticles with the Lipid Layer of the Skin

Silver nanoparticles are recognized for numerous physical, biological, and pharmaceutical applications. Their main uses in the medical field comprise diagnostic and therapeutic applications. In this project, the interaction between silver nanoparticles and the lipid layer of the skin was studied in...

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Main Authors: Andrea Fabara, Sebastián Cuesta, Fernanda Pilaquinga, Lorena Meneses
Format: Article
Language:English
Published: Wiley 2018-01-01
Series:Journal of Nanotechnology
Online Access:http://dx.doi.org/10.1155/2018/4927017
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author Andrea Fabara
Sebastián Cuesta
Fernanda Pilaquinga
Lorena Meneses
author_facet Andrea Fabara
Sebastián Cuesta
Fernanda Pilaquinga
Lorena Meneses
author_sort Andrea Fabara
collection DOAJ
description Silver nanoparticles are recognized for numerous physical, biological, and pharmaceutical applications. Their main uses in the medical field comprise diagnostic and therapeutic applications. In this project, the interaction between silver nanoparticles and the lipid layer of the skin was studied in order to know how nanoparticles behave when they are in contact with the skin. Energies of the silver nanoparticles were calculated through the optimization of silver clusters using density functional theory implemented in the Gaussian program 09W. Biological molecules such as glucose, stearic acid, palmitic acid, and quercetin present in coated nanoparticles and in the skin were also optimized. The silver clusters containing 6 atoms were proven to be the most stable complexes. Moreover, a study of molecular orbital describing HOMO interactions of the clusters was performed showing that the electronic density was around the silver cluster. Molecular dynamics simulation was performed using Abalone program. Silver nanoparticles seemed to have very good clearance properties in our molecular dynamics simulation because over a certain period of time, the silver cluster got far away from the biological molecules.
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spelling doaj-art-bdbe993aa9854b8098f5e38a7ee0e1fa2025-02-03T01:31:08ZengWileyJournal of Nanotechnology1687-95031687-95112018-01-01201810.1155/2018/49270174927017Computational Modeling of the Interaction of Silver Nanoparticles with the Lipid Layer of the SkinAndrea Fabara0Sebastián Cuesta1Fernanda Pilaquinga2Lorena Meneses3Faculty of Chemistry, University of Strasbourg, Strasbourg, FranceLaboratory of Computational Chemistry, Pontificia Universidad Católica del Ecuador, Quito, EcuadorLaboratory of Nanotechnology, Pontificia Universidad Católica del Ecuador, Quito, EcuadorLaboratory of Computational Chemistry, Pontificia Universidad Católica del Ecuador, Quito, EcuadorSilver nanoparticles are recognized for numerous physical, biological, and pharmaceutical applications. Their main uses in the medical field comprise diagnostic and therapeutic applications. In this project, the interaction between silver nanoparticles and the lipid layer of the skin was studied in order to know how nanoparticles behave when they are in contact with the skin. Energies of the silver nanoparticles were calculated through the optimization of silver clusters using density functional theory implemented in the Gaussian program 09W. Biological molecules such as glucose, stearic acid, palmitic acid, and quercetin present in coated nanoparticles and in the skin were also optimized. The silver clusters containing 6 atoms were proven to be the most stable complexes. Moreover, a study of molecular orbital describing HOMO interactions of the clusters was performed showing that the electronic density was around the silver cluster. Molecular dynamics simulation was performed using Abalone program. Silver nanoparticles seemed to have very good clearance properties in our molecular dynamics simulation because over a certain period of time, the silver cluster got far away from the biological molecules.http://dx.doi.org/10.1155/2018/4927017
spellingShingle Andrea Fabara
Sebastián Cuesta
Fernanda Pilaquinga
Lorena Meneses
Computational Modeling of the Interaction of Silver Nanoparticles with the Lipid Layer of the Skin
Journal of Nanotechnology
title Computational Modeling of the Interaction of Silver Nanoparticles with the Lipid Layer of the Skin
title_full Computational Modeling of the Interaction of Silver Nanoparticles with the Lipid Layer of the Skin
title_fullStr Computational Modeling of the Interaction of Silver Nanoparticles with the Lipid Layer of the Skin
title_full_unstemmed Computational Modeling of the Interaction of Silver Nanoparticles with the Lipid Layer of the Skin
title_short Computational Modeling of the Interaction of Silver Nanoparticles with the Lipid Layer of the Skin
title_sort computational modeling of the interaction of silver nanoparticles with the lipid layer of the skin
url http://dx.doi.org/10.1155/2018/4927017
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