Density functional theory and quantum mechanics studies of 2D carbon nanostructures (graphene and graphene oxide) for Lenalidomide anticancer drug delivery

Abstract

This research was carried out to examine nanomaterials for the delivery of a Lenalidomide (LND) anticancer agent. LND has primarily been used to treat cancer patients. To this point, the drug distribution of LND was evaluated in this study using two typical nanostructure models, graphene (G) and graphene oxide (GOx). To obtain the necessary findings of singular and interacting models, density functional theory (DFT), density functional tight binding theory (DFTB+), Monte Carlo (MC), and Molecular Dynamic (MD) calculations were conducted. For the studied model systems, stabilized structures and associated electronic features were assessed. Formation possibilities for both LND@G and LND@GOx complex models were discovered, and the associated complex interactions were studied using features of the quantum theory of atoms in the molecule (QTAIM). Variations in the levels of frontier molecular orbitals also suggested the interaction of LND with G and GOxstructures. As a result, the obtained results showed that the studied complex models of LND@G and LND@GOx were suitable for carrying out the desired drug delivery processes using acceptable nano-based surfaces as carriers.