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Adsorption and Diffusion of Cisplatin Molecules in Nanoporous Materials: A Molecular Dynamics Study
Using molecular dynamics simulations, the adsorption and diffusion of cisplatin drug molecules in nanopores is investigated for several inorganic materials. Three different materials are studied with widely-varying properties: metallic gold, covalent silicon, and silica. We found a strong influence...
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2019
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6572581/ https://www.ncbi.nlm.nih.gov/pubmed/31137858 http://dx.doi.org/10.3390/biom9050204 |
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author | Nejad, Marjan A. Urbassek, Herbert M. |
author_facet | Nejad, Marjan A. Urbassek, Herbert M. |
author_sort | Nejad, Marjan A. |
collection | PubMed |
description | Using molecular dynamics simulations, the adsorption and diffusion of cisplatin drug molecules in nanopores is investigated for several inorganic materials. Three different materials are studied with widely-varying properties: metallic gold, covalent silicon, and silica. We found a strong influence of both the van der Waals and the electrostatic interaction on the adsorption behavior on the pore walls, which in turn influence the diffusion coefficients. While van der Waals forces generally lead to a reduction of the diffusion coefficient, the fluctuations in the electrostatic energy induced by orientation changes of the cisplatin molecule were found to help desorb the molecule from the wall. |
format | Online Article Text |
id | pubmed-6572581 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-65725812019-06-18 Adsorption and Diffusion of Cisplatin Molecules in Nanoporous Materials: A Molecular Dynamics Study Nejad, Marjan A. Urbassek, Herbert M. Biomolecules Article Using molecular dynamics simulations, the adsorption and diffusion of cisplatin drug molecules in nanopores is investigated for several inorganic materials. Three different materials are studied with widely-varying properties: metallic gold, covalent silicon, and silica. We found a strong influence of both the van der Waals and the electrostatic interaction on the adsorption behavior on the pore walls, which in turn influence the diffusion coefficients. While van der Waals forces generally lead to a reduction of the diffusion coefficient, the fluctuations in the electrostatic energy induced by orientation changes of the cisplatin molecule were found to help desorb the molecule from the wall. MDPI 2019-05-27 /pmc/articles/PMC6572581/ /pubmed/31137858 http://dx.doi.org/10.3390/biom9050204 Text en © 2019 by the authors. 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 (http://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Nejad, Marjan A. Urbassek, Herbert M. Adsorption and Diffusion of Cisplatin Molecules in Nanoporous Materials: A Molecular Dynamics Study |
title | Adsorption and Diffusion of Cisplatin Molecules in Nanoporous Materials: A Molecular Dynamics Study |
title_full | Adsorption and Diffusion of Cisplatin Molecules in Nanoporous Materials: A Molecular Dynamics Study |
title_fullStr | Adsorption and Diffusion of Cisplatin Molecules in Nanoporous Materials: A Molecular Dynamics Study |
title_full_unstemmed | Adsorption and Diffusion of Cisplatin Molecules in Nanoporous Materials: A Molecular Dynamics Study |
title_short | Adsorption and Diffusion of Cisplatin Molecules in Nanoporous Materials: A Molecular Dynamics Study |
title_sort | adsorption and diffusion of cisplatin molecules in nanoporous materials: a molecular dynamics study |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6572581/ https://www.ncbi.nlm.nih.gov/pubmed/31137858 http://dx.doi.org/10.3390/biom9050204 |
work_keys_str_mv | AT nejadmarjana adsorptionanddiffusionofcisplatinmoleculesinnanoporousmaterialsamoleculardynamicsstudy AT urbassekherbertm adsorptionanddiffusionofcisplatinmoleculesinnanoporousmaterialsamoleculardynamicsstudy |