高对称结构纳米载体跨膜转运的分子模拟  

Molecular simulation of transmembrane comparison of nanocarriers with highly-symmetrical structure

作　　者：乔杨 徐新喜 李蓉 赵秀国[1] QIAO Yang;XU Xin xi;LI Rong;ZHAO Xiu guo(Institute of Medical Support Technology,Institute of System Engineering,Academy of Military Sciences,Tianjin 300171,China;Department of Military Protective Medicine,Logistics University of Chinese People’s Armed Police Force,Tianjin 300309,China)

机构地区：[1]军事科学院系统工程研究院卫勤保障技术研究所,天津300171 [2]武警后勤学院防护医学教研室,天津300309

出　　处：《军事医学》2019年第5期369-374,共6页Military Medical Sciences

基　　金：国家自然科学基金资助项目（31070832）

摘　　要：目的研究具有高对称结构纳米载体的跨膜转运过程,对比不同结构纳米载体的直接跨膜优势。方法使用分子动力学中介观模拟常用的耗散粒子动力学方法,研究具有高对称结构(如正二十面体、正十二面体、截角八面体等)的纳米载体的直接跨膜过程,并在3个粒径水平对其进行模拟验证。结果纳米载体的形状对跨膜转运过程有非常重要的影响,在几种常见的高对称结构中,正二十面体形状载体具有较好的穿透能力,正二十面体和正十二面体颗粒的易位过程比球形和椭球颗粒明显更流畅迅速;载体的体积效应规律并不明显,在模拟粒径范围内体积可能并不是影响载体易位的直接因素。结论纳米载体形状因素是影响跨膜转运过程的主要因素,粒径因素可能只起到间接的辅助作用。Objective To study the transmembrane transport process of nanocarriers with a highly symmetrical struc ture and explore the interactions between nanocarriers and phospholipids membranes.Methods The direct transmem brane processes of nanocarriers with a highly symmetrical structure which was similar to the shape of viral nucleocapsid were studied by using dissipative particle dynamics methods of molecular dynamics.Results The shape anisotropy of the nanocarriers had a very important impact on the translocation process.Among the several highly symmetrical structures,the icosahedral carriers had an outstanding ability to penetrate.The translocation process of icosahedral and dodecahedral carriers was significantly smoother and faster than that of spherical and ellipsoidal carriers,the volume effect of the carri ers was not obvious and within the experimental size range,and the volume might not directly affect the translocation pro cess.Conclusion The shape factor has much effect on the transmembrane process of nanocarriers,and the size factor may play an indirect auxiliary role only.

关 键 词：纳米载体 高对称结构 跨膜转运 分子模拟 药物释放系统 药代动力学 耗散粒子动力学 

分 类 号：R944.9[医药卫生—药剂学] TB383[医药卫生—药学]