Simulations of a Graphene Nanoflake as a Nanovector To Improve ZnPc Phototherapy Toxicity: From Vacuum to Cell Membrane.

ACS Appl Mater Interfaces

Institut de Science des Matériaux de Mulhouse, IS2M, UMR 7361, CNRS, Université de Haute Alsace, 3 bis rue Alfred Werner, 68093 Mulhouse, France.

Published: November 2017

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We propose a new approach to improving photodynamic therapy (PDT) by transporting zinc phthalocyanine (ZnPc) in biological systems via a graphene nanoflake, to increase its targeting. Indeed, by means of time-dependent density functional theory simulations, we show that the ZnPc molecule in interaction with a graphene nanoflake preserves its optical properties not only in a vacuum but also in water. Moreover, molecular dynamic simulations demonstrate that the graphene nanoflake/ZnPc association, as a carrier, permits one to stabilize the ZnPc/graphene nanoflake system on the cellular membrane, which was not possible when using ZnPc alone. We finally conclude that the graphene nanoflake is a good candidate to transport and stabilize the ZnPc molecule near the cell membrane for a longer time than the isolated ZnPc molecule. In this way, the choice of the graphene nanoflake as a nanovector paves the way to ZnPc PDT improvement.

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http://dx.doi.org/10.1021/acsami.7b09054DOI Listing

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