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

Jiaming Song,Naiyu Cui,Haoyu Shi,Shixun Sun,Heng-Bo Jiang,Xinyue Lu,Yuxuan Wang,Eui-Seok Lee

doi:10.3390/nano12030479

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.

Highlights

Nanomaterials 2022, 12, 479. https://Graphene and its derivatives have great research value and application prospects in various fields because of their unique structures [1,2]
Dai et al demonstrated that functionalized nanographene tablets with good biocompatibility and no significant cytotoxicity can be loaded with aromatic anticancer drugs
By exploring the affinities between DOX and different oxygen-containing functional groups and adjusting the ratio of epoxy to hydroxyl groups, we aimed to provide a theoretical basis for increasing the DOX loading capacity of

Summary

Introduction

Graphene and its derivatives have great research value and application prospects in various fields because of their unique structures [1,2]. Graphene is increasingly being used in biomedicine because of its excellent drug delivery properties [3,4]. The high hydrophobicity of raw graphene prevents solubility and dispersion, and the cytotoxicity makes hemolysis likely, limiting drug delivery applications [5,6]. GO disperses well in water, an essential property of drug carriers [7,8]. Dai et al demonstrated that functionalized nanographene tablets with good biocompatibility and no significant cytotoxicity can be loaded with aromatic anticancer drugs. Yang et al demonstrated that GO can be a highly effective aromatic anticancer drug carrier by preparing a novel

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