Controllability of Graphene Oxide Doxorubicin Loading Capacity Based on Density Functional Theory

Abstract

Graphene can be used as a drug carrier of doxorubicin (DOX) to reduce the side effects of doxorubicin. However, there is limited research on the surface chemical modifications and biological effects of graphene oxide (GO). Therefore, it is necessary to explore the DOX affinity of different oxygen-containing functional groups in the graphene system. We constructed graphene system models and studied the structure and distribution of epoxy and hydroxyl groups on the carbon surface. Based on molecular dynamics simulations and density functional theory (DFT), we investigated the interaction between DOX and either pristine graphene or GO with different ratios of oxygen-containing groups. The hydroxyl groups exhibited a stronger affinity for DOX than the epoxy groups. Therefore, the DOX loading capacity of graphene systems can be adjusted by increasing the ratio of hydroxyl to epoxy groups on the carbon surface.

Carbon nanomaterials as carriers for the anti-cancer drug doxorubicin: a review on theoretical and experimental studies

“…The results suggest that increased oxygen density on the surface affects the binding affinity of the drug, and optimization of functional groups renders controllability over drug loading, which can lead to a better drug delivery system. 57 The poly-dispersity index is an important parameter in determining the properties of polymers. Even though many studies are available on graphene and GO conjugated with PEG polymers, Mina Mahdavi et al have investigated the loading of DOX on GO surface conjugated with PEG chains (PEGGO) of different lengths and their effect on the adsorption pattern of the drug on the surface of the carrier (Fig.…”

Recent Development of Nano-Carbon Material in Pharmaceutical Application: A Review

“…Moreover, putting aside the weak DOX interaction in the sp 3 region, GO has a nanostructure that has the potential to reduce DOX cytotoxicity caused by drug resistance and poor internalization [200]. This year, a study emerged revealing that the previously stated weakness of DOX absorption can be controlled by adding a hydroxyl group to GO [201]. The more hydroxyl groups, the stronger the electron affinity for DOX, further increasing the DOX loading capacity of GO.…”

Advances in Biologically Applicable Graphene-Based 2D Nanomaterials

“…The yellow and blue areas represent an increase and decrease in charge density, respectively. Adapted from [ 63 ], copyright 2022, MDPI.…”

“…When DOX was adsorbed onto GO, 0.05 electrons were transferred from DOX to GO-O and the GO-OH-O surface, respectively. Additionally, 0.07 electrons are transferred from DOX to the GO-OH surface [ 63 ], see Figure 3 . Thus, using density functional theory calculations, it was confirmed that different O -moieties had different affinities for DOX.…”