石墨烯基药物传输系统结合强度和药物扩散的分子动力学研究  

Molecular dynamics study of binding strength and drug diffusion of graphene-based drug delivery systems

作　　者：汪秀南 刘轶[2,3] 徐京城[2] 李生娟[2] 张法达 叶倩[2] 翟萧[2] 赵新洛[3] 

机构地区：[1]上海理工大学能源与动力工程学院,上海200093 [2]上海理工大学材料科学与工程学院,上海200093 [3]上海大学物理系,上海200444

出　　处：《功能材料》2015年第16期16052-16058,共7页Journal of Functional Materials

基　　金：国家自然科学基金资助项目(51202137;61240054;11274222);上海市科学技术委员会"浦江人才计划"资助项目(12PJI406500);科技创新高新技术资助项目(14521100602);上海市教委科技创新重点资助项目(14ZZ130);中国石油大学重质油国家重点实验室开放基金资助项目(SKLOP201402001)

摘　　要：通过在石墨烯片层上分别搭载抗癌药物分子CE6、DOX、MTX、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。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.

关 键 词：石墨烯 药物传输系统 分子动力学模拟 抗癌药物 

分 类 号：R-331[医药卫生]