Abstract
Graphene, a two‐dimensional nanomaterial with unique biomedical properties, has attracted great attention due to its potential applications in graphene‐based drug delivery systems (DDS). In this work graphene sheets with various sizes and graphene oxide functionalized with polyethylene glycol (GO‐PEG) are utilized as nanocarriers to load anticancer drug molecules including CE6, DOX, MTX, and SN38. We carried out molecular dynamics calculations to explore the energetic stabilities and diffusion behaviors of the complex systems with focuses on the effects of the sizes and functionalization of graphene sheets as well as the number and types of drug molecules. Our study shows that the binding of graphene‐drug complex is favorable when the drug molecules and finite graphene sheets become comparable in sizes. The boundaries of finite sized graphene sheets restrict the movement of drug molecules. The double‐side loading often slows down the diffusion of drug molecules compared with the single‐side loading. The drug molecules bind more strongly with GO‐PEG than with pristine graphene sheets, demonstrating the advantages of functionalization in improving the stability and biocompatibility of graphene‐based DDS.
Highlights
The clinical use of various potent hydrophobic molecules, many of which are aromatic, is often hampered by their poor water solubility and low biocompatibility
To focus on the graphene-drug bindings and avoid the interactions among drug molecules, we first load one drug molecule on one side of graphene sheets denoted as single-side loading mode (D1@GfL), or one drug molecule on each side of graphene sheets denoted as double-side loading mode [(D1) (D1)@GfL]
The in-plane diffusion coefficients (Figure 11(b)) show that, compared with the drugs loaded on the pristine graphene sheets, the diffusion coefficients of drug molecules loaded on the graphene oxide functionalized with polyethylene glycol (GO-PEG) sheets decrease significantly (
Summary
The clinical use of various potent hydrophobic molecules, many of which are aromatic, is often hampered by their poor water solubility and low biocompatibility. This research showed that the functionalized nanographene sheets are biocompatible without obvious toxicity and could be used potentially for drug delivery Zhang and his coworkers [23] modified graphene oxides by sulfonic acid derivatives. Another synthesis strategy is noncovalent functionalization via hydrophobic interactions, π-π interaction, or electrostatic binding [23,24,25,26,27,28,29,30,31] These experimental researches demonstrate that graphene can be used as a nanocarrier to load drug molecules and improve the solubility of carrier-drug systems effectively when functionalized with various hydrophilic molecules or polymers, implying potential applications in clinical treatments. In addition to the absorption mechanism of drug molecules on graphene, we investigated the binding strength and diffusion behavior of various graphene-based drug delivery systems
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
