Simulations of a Graphene Nanoflake as a Nanovector To Improve ZnPc Phototherapy Toxicity: From Vacuum to Cell Membrane.
Fiche publication
Date publication
novembre 2017
Journal
ACS applied materials & interfaces
Auteurs
Membres identifiés du Cancéropôle Est :
Dr PICAUD Fabien
Tous les auteurs :
Duverger E, Picaud F, Stauffer L, Sonnet P
Lien Pubmed
Résumé
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.
Mots clés
DFT, ZnPc, biological environment, graphene nanoflake, molecular dynamics, photodynamic therapy
Référence
ACS Appl Mater Interfaces. 2017 Nov 1;9(43):37554-37562