A first-principles study of the interaction of doxorubicin with graphene

Publication date: 1 September 2017 Source:Computational and Theoretical Chemistry, Volume 1115 Author(s): Mariana Zancan Tonel, Mirkos Ortiz Martins, Ivana Zanella, Renato Borges Pontes, Solange Binotto Fagan Graphene is a single layer of graphite whose carbon atoms are arranged in a hexagonal form. On the other side, doxorubicin (DOX) is a drug widely used for the treatment of various cancer diseases. In this work, we performed calculations within the Density Functional Theory (DFT) framework in order to obtain both structural and electronic properties of the graphene interacting with DOX. The results show that, in the most stable conformation, DOX interacting with pristine graphene has a binding energy of approximately 0.5eV. Likewise, it was also verified that no major changes in the intrinsic electronic properties of graphene. Ab Initio Molecular Dynamics (AIMD) calculations show that, even at room temperature (300K), there is a weak interaction between graphene and DOX. Graphical abstract
Source: Computational and Theoretical Chemistry - Category: Chemistry Source Type: research