Behavior of anchor functionalized ZnPc molecules on a graphene nanoflake near membrane cell
- PDF / 1,748,161 Bytes
- 9 Pages / 595.276 x 790.866 pts Page_size
- 63 Downloads / 162 Views
ORIGINAL RESEARCH
Behavior of anchor functionalized ZnPc molecules on a graphene nanoflake near membrane cell Fabien Picaud 1
&
Eric Duverger 2 & Louise Stauffer 3,4 & Philippe Sonnet 3,4
Received: 11 December 2019 / Accepted: 29 April 2020 # Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract We present a theoretical study of two different zinc phthalocyanine molecules, the 2-aminoethoxy-ZnPc (ZnPc-NH) and ZnPcLys molecules, covalently anchored on a graphene nanoflake to increase the stability of the system. By means of density functional theory calculations, we determine the atomic structure of the molecule/graphene nanoflake systems. Then, timedependent density functional theory calculations show that the optical properties of the two molecules are preserved in water plus salt conditions, which is crucial for photodynamic therapy applications. In the case of the ZnPc-NH molecule, molecular dynamics (MD) simulations show that, whatever the chosen conformation, the adsorbed molecule lies on the substrate, which seems to be more favorable at the approach of the cell membrane. On the contrary, the three long arms of the ZnPc-Lys molecule allow to enhance the solubility and avoid molecule aggregation, but make the membrane approach harder. Finally, a balance between the diffusion of the ZnPc/graphene nanoflake system toward the membrane cell and the solubility, both related to the ligand length, should be found to optimize the PDT efficiency. Keywords Graphene nanoflake . ZnPc molecule . Biological environment . Membrane cell . DFT . TD-DFT . Molecular dynamics
Introduction Photodynamic dynamic therapy (PDT) is a therapeutic procedure which uses light in order to activate a photosensitizer. The wavelength of the light has to correspond to the absorption spectrum of the photosensitizer. In the presence of molecular oxygen, cytotoxic species as singlet oxygen are produced. They lead to selective death of tumor cells into diseased tissue. The PDT appears to be a very promising method against tumors in early stages in addition to more conventional a n t i ca n c e r m e t h od s ( s u r g e r y, r a d i at i o n th e r a p y ,
* Philippe Sonnet [email protected] 1
Laboratoire de Nanomédecine Imagerie et Thérapeutique (NIT), EA4662 Université de Bourgogne Franche-Comté, UFR ST & CHU Médecine, Besançon, France
2
FEMTO-ST institute, Université Bourgogne Franche-Comté, CNRS, 15B avenue des Montboucons, F-25030 Besancon cedex, France
3
Université de Haute Alsace, CNRS, IS2M UMR 7361, F-68200 Mulhouse, France
4
Université de Strasbourg, Strasbourg, France
chemotherapy, etc.) and also in non-malignant disorders. In order to target cancer cells, some solid or biological vectors have been proposed. From these, a graphene nanoflake is considered to be one of the most prospective ones. Indeed, its tailored size allows anchoring phthalocyanines (Pcs) on its surface. This strategy helps restrict the Pcs selfaggregation [1–3] and to develop functionalized nanoplatforms [3–8]. On the other ha
Data Loading...
