CAJ | 학술논문

通过在石墨烯片层上分别搭载抗癌药物分子CE6、DOX、M TX、SN38，构建多种石墨烯‐药物分子复合体系。然后通过分子动力学模拟考察石墨烯片层大小、药物分子的种类、数目以及搭载方式对复合体系结合强度和药物分子扩散的影响。计算表明，石墨烯片的形变对石墨烯和药物分子的结合有决定作用。石墨烯片的边界对药物分子的扩散有限制作用；相比单面搭载药物分子，双面搭载通常会延缓药物分子的扩散。
통과재석묵희편층상분별탑재항암약물분자CE6、DOX、M TX、SN38，구건다충석묵희‐약물분자복합체계。연후통과분자동역학모의고찰석묵희편층대소、약물분자적충류、수목이급탑재방식대복합체계결합강도화약물분자확산적영향。계산표명，석묵희편적형변대석묵희화약물분자적결합유결정작용。석묵희편적변계대약물분자적확산유한제작용；상비단면탑재약물분자，쌍면탑재통상회연완약물분자적확산。
In this work ,we built graphene‐drug systems by loading a varied size of graphene sheets with four types of anticancer drug molecules ,respectively ,including CE6 ,DOX ,MTX ,and SN38 .Then we carried out molecular dynamics calculations to investigate the binding strength and drug diffusion behaviors of the complex systems with focuses on the effects of the sizes of graphene sheets and the number and types of drug molecules as well as the loading modes .Our calculations show that the deformation of graphene is critical to determining the drug‐graphene binding energy .The boundary of graphene sheets constrains the diffusion of drug molecules . The double‐side loading leads to slower diffusion of drug molecules relative to the single‐side loading .