2024-07-112024-07-112017TONEL, Mariana Zancan et al. A first-principles study of the interaction of doxorubicin with graphene. Computational and Theoretical Chemistry, Amsterdam, v. 1115, p. 270-275, 2017. DOI: 10.1016/j.comptc.2017.07.004. Disponível em: https://www.sciencedirect.com/science/article/pii/S2210271X17303250. Acesso em: 9 jul. 2024.2210-271Xe- 2210-2728https://www.sciencedirect.com/science/article/pii/S2210271X17303250Graphene 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 0.5 eV. 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 (300 K), there is a weak interaction between graphene and DOX.engAcesso RestritoGrapheneDoxorubicinDensity functional theoryTemperatureComputational simulationsArtigo10.1016/j.comptc.2017.07.004