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A Molecular Dynamics Study of a Photodynamic Sensitizer for Cancer Cells: Inclusion Complexes of γ-Cyclodextrins with C(70)

Photodynamic therapy is an emerging treatment of tumor diseases. The complexes with γ-cyclodextrins (γ-CD) and fullerenes or their derivatives can be used as photosensitizers by direct injection into cancer cells. Using molecular mechanics and molecular dynamics methods, the stability and the geomet...

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Autores principales: Raffaini, Giuseppina, Ganazzoli, Fabio
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6801912/
https://www.ncbi.nlm.nih.gov/pubmed/31569423
http://dx.doi.org/10.3390/ijms20194831
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author Raffaini, Giuseppina
Ganazzoli, Fabio
author_facet Raffaini, Giuseppina
Ganazzoli, Fabio
author_sort Raffaini, Giuseppina
collection PubMed
description Photodynamic therapy is an emerging treatment of tumor diseases. The complexes with γ-cyclodextrins (γ-CD) and fullerenes or their derivatives can be used as photosensitizers by direct injection into cancer cells. Using molecular mechanics and molecular dynamics methods, the stability and the geometry of the 2:1 complexes [(γ-CD)(2)/C(70)] are investigated analyzing the differences with the analogous C(60) complexes, studied in a previous theoretical work and experimentally found to be much less efficient in cancer therapy. The inclusion complex of γ-CD and C(70) has a 2:1 stoichiometry, the same as C(60), but is significantly less stable and displays an unlike arrangement. In vacuo, mimicking an apolar solvent, the complex is compact, whereas in water the two γ-CDs encapsulate C(70) forming a relatively stable complex by interacting through their primary rims, however exposing part of C(70) to the solvent. Other higher-energy complexes with the γ-CDs facing different rims can form in water, but in all cases part of the hydrophobic C(70) surface remains exposed to water. The stability and arrangement of these peculiar amphiphilic inclusion complexes having non-covalent interactions in water can be an important key for cancer therapy to enhance both the solubilization and the fullerene insertion into liposomes or cell membranes.
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spelling pubmed-68019122019-10-31 A Molecular Dynamics Study of a Photodynamic Sensitizer for Cancer Cells: Inclusion Complexes of γ-Cyclodextrins with C(70) Raffaini, Giuseppina Ganazzoli, Fabio Int J Mol Sci Article Photodynamic therapy is an emerging treatment of tumor diseases. The complexes with γ-cyclodextrins (γ-CD) and fullerenes or their derivatives can be used as photosensitizers by direct injection into cancer cells. Using molecular mechanics and molecular dynamics methods, the stability and the geometry of the 2:1 complexes [(γ-CD)(2)/C(70)] are investigated analyzing the differences with the analogous C(60) complexes, studied in a previous theoretical work and experimentally found to be much less efficient in cancer therapy. The inclusion complex of γ-CD and C(70) has a 2:1 stoichiometry, the same as C(60), but is significantly less stable and displays an unlike arrangement. In vacuo, mimicking an apolar solvent, the complex is compact, whereas in water the two γ-CDs encapsulate C(70) forming a relatively stable complex by interacting through their primary rims, however exposing part of C(70) to the solvent. Other higher-energy complexes with the γ-CDs facing different rims can form in water, but in all cases part of the hydrophobic C(70) surface remains exposed to water. The stability and arrangement of these peculiar amphiphilic inclusion complexes having non-covalent interactions in water can be an important key for cancer therapy to enhance both the solubilization and the fullerene insertion into liposomes or cell membranes. MDPI 2019-09-28 /pmc/articles/PMC6801912/ /pubmed/31569423 http://dx.doi.org/10.3390/ijms20194831 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
Raffaini, Giuseppina
Ganazzoli, Fabio
A Molecular Dynamics Study of a Photodynamic Sensitizer for Cancer Cells: Inclusion Complexes of γ-Cyclodextrins with C(70)
title A Molecular Dynamics Study of a Photodynamic Sensitizer for Cancer Cells: Inclusion Complexes of γ-Cyclodextrins with C(70)
title_full A Molecular Dynamics Study of a Photodynamic Sensitizer for Cancer Cells: Inclusion Complexes of γ-Cyclodextrins with C(70)
title_fullStr A Molecular Dynamics Study of a Photodynamic Sensitizer for Cancer Cells: Inclusion Complexes of γ-Cyclodextrins with C(70)
title_full_unstemmed A Molecular Dynamics Study of a Photodynamic Sensitizer for Cancer Cells: Inclusion Complexes of γ-Cyclodextrins with C(70)
title_short A Molecular Dynamics Study of a Photodynamic Sensitizer for Cancer Cells: Inclusion Complexes of γ-Cyclodextrins with C(70)
title_sort molecular dynamics study of a photodynamic sensitizer for cancer cells: inclusion complexes of γ-cyclodextrins with c(70)
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6801912/
https://www.ncbi.nlm.nih.gov/pubmed/31569423
http://dx.doi.org/10.3390/ijms20194831
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