Geometry-controlled carbon nanostructures as effective drug delivery carriers for MAO enzyme inhibitors: A DFT study

Abstract

Density functional theory (DFT) calculations were performed to study the drug delivery performance of some carbon nanostructures, including nanocage, nanotube, and nanosheet in gas and solvent phases. Based on the obtained DFT results, the interactions between monoamine oxidase inhibitors (MAOIs) and nanostructures were found to be typically physisorption. Additionally, on the basis of structural characteristics of MAOI-nanomaterial complexes, their stability could be contributed to the formation of the intermolecular hydrogen bonds (HBs) between the drug and carbon nanostructures. This achievement was also confirmed by quantumtheory of atoms in molecules (QTAIM) results. Further theoretical results showed that the structural properties of MAOIs did not detect significant changes of adsorption of drug molecules on carbon nanostructures surfaces. Such results could provide valuable information on the potential applications of functionalized carbon nanomaterials in the fields of drug delivery within biological systems.