Research of weak interaction between water and different monolayer graphene systems

Sun, Shixun; Song, Jiaming; Cui, Naiyu; Kwon, Mi-Za; Cai, HongXin; Lee, Eui‐Seok; Jiang, Heng Bo

doi:10.1016/j.jmgm.2021.107835

Cited by 1 publication

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References 27 publications

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“…Furthermore, GO disperses well in water, an essential property of drug carriers [ 7 , 8 ]. GO can be modified to increase its stability and safety and is suitable for clinical applications [ 9 , 10 , 11 ]. Dai et al demonstrated that functionalized nanographene tablets with good biocompatibility and no significant cytotoxicity can be loaded with aromatic anticancer drugs.…”

Section: Introductionmentioning

confidence: 99%

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

et al. 2022

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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.

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