English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/215695
Share/Impact:
Statistics
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:

Title

Interaction and Reactivity of Cisplatin Physisorbed on Graphene Oxide Nano-Prototypes

AuthorsCuevas Flores, M. R.; Bartolomei, Massimiliano ; García-Revilla, M. A.; Coletti, Cecilia
KeywordsCisplatin
Drug delivery
Graphene
Two-dimensional materials
Ab initio calculations
Intermolecular interactions
Issue Date2020
PublisherMultidisciplinary Digital Publishing Institute
CitationNanomaterials 10(6): 1074 (2020)
AbstractThe physical adsorption of cisplatin (CP) on graphene oxide (GO) and reduced graphene oxide (rGO) is investigated at the DFT level of theory by exploiting suitable molecular prototypes representing the most probable adsorbing regions of GO and rGO nano-structures. The results show that the CP binding energy is enhanced with respect to that for the interaction with pristine graphene. This is due to the preferential adsorption of the drug in correspondence of the epoxy and hydroxy groups located on GO basal plane: an energy decomposition analysis of the corresponding binding energy reveals that the most attractive contribution comes from the electrostatic attraction between the -NH 3 ends of CP and the oxygen groups on (r)GO, which can be associated with hydrogen bonding effects. Moreover, it is found that the reactivity of the physically adsorbed CP is practically unaltered being the free energy variation of the first hydrolysis reaction almost matching that of its free (unadsorbed drug) counterpart. The reported results suggest that the CP physical adsorption on GO and rGO carriers is overall feasible being an exergonic process in aqueous solution. The CP adsorption could facilitate its solubility and transport in water solutions, exploiting the high hydrophilicity of the peripheral carboxylic groups located on the edge of the GO and rGO nano-structures. Moreover, the the higher affinity of CP with respect to the oxidized sites suggests a possible dependence of drug loading and release on pH conditions, which would highly facilitate its specific delivery.
Description© 2020 by the authors.
Publisher version (URL)https://doi.org/10.3390/nano10061074
URIhttp://hdl.handle.net/10261/215695
DOI10.3390/nano10061074
E-ISSN2079-4991
Appears in Collections:(CFMAC-IFF) Artículos
Files in This Item:
File Description SizeFormat 
Interaction_Cuevas_Art2020.pdf2,41 MBAdobe PDFThumbnail
View/Open
Show full item record
Review this work
 


WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.