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Adsorption and Diffusion of Cisplatin Molecules in Nanoporous Materials: A Molecular Dynamics Study

Physics Department and Research Center OPTIMAS, University Kaiserslautern, Erwin-Schrödinger-Straße, D-67663 Kaiserslautern, Germany
Author to whom correspondence should be addressed.
Biomolecules 2019, 9(5), 204;
Received: 11 May 2019 / Accepted: 22 May 2019 / Published: 27 May 2019
(This article belongs to the Special Issue Anticancer Platinum Drugs Update)
PDF [1603 KB, uploaded 27 May 2019]


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. View Full-Text
Keywords: molecular dynamics; nanopores; cisplatin; targeted drug-delivery systems molecular dynamics; nanopores; cisplatin; targeted drug-delivery systems

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Nejad, M.A.; Urbassek, H.M. Adsorption and Diffusion of Cisplatin Molecules in Nanoporous Materials: A Molecular Dynamics Study. Biomolecules 2019, 9, 204.

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