磁性纳米胶囊穿越血脑屏障的分子动力学及驱动磁场的仿真研究  

Simulation Study on the Molecular Dynamics and Driving Magnetic Field of Magnetic Nanocapsules Crossing the Blood-brain Barrier

作　　者：耿跃华[1] 王欣瑜 董策 张欣[2] GENG Yuehua;WANG Xinyu;DONG Ce;ZHANG Xin(Key Lab.of Electromagnetic Field and Electrical Apparatus Reliability ofHebei Province,State Key Lab.for Reliability and Intelligence of Electrical Equipment Jointly Established by the Ministry of Science and Technology of China,Hebei University of Technology,Tianjin 300401;School of Control Science and Engineering,Tiangong University,Tianjin 300387)

机构地区：[1]河北工业大学,省部共建电工装备可靠性与智能化国家重点实验室,河北省电磁场与电器可靠性重点实验室,天津300401 [2]天津工业大学,控制科学与工程学院,天津300387

出　　处：《中国医药工业杂志》2022年第5期688-697,共10页Chinese Journal of Pharmaceuticals

基　　金：国家自然科学基金项目(51577131);天津市自然科学基金项目(20JCYBJC00190)。

摘　　要：在外磁场引导下,磁性纳米胶囊可将药物运输到细胞内或特定区域,达到治疗的目的。本研究使用分子动力学模拟的方法研究了不同速度下同体积的富勒烯球(C720)和碳纳米管(CNT)2种纳米胶囊穿越细胞膜过程的受力,利用系统识别方法建立了穿膜速度与受力之间的传递函数,推导出磁性纳米胶囊在磁场中的受力与外部驱动磁场之间的解析模型,并结合磁场发生设备的技术参数求解出磁性纳米胶囊穿越血脑屏障所需的外部驱动磁场强度。结果显示,相同体积的纳米胶囊匀速穿膜时,富勒烯球所需克服的力要小于碳纳米管。此结果可作为MRI扫描仪发生磁场驱动磁性纳米胶囊完成穿膜的仿真依据,为载药磁性纳米胶囊穿越血脑屏障提供理论支持。Under the guidance of an external magnetic field,the magnetic nanocapsules can transport drugs into cells or specific areas to achieve a therapeutic effect.In this study,the molecular dynamics mechanism and motion process of magnetic nanocapsules crossing the cell membrane were simulated to study the force of fullerene spheres(C720) and carbon nanotubes(CNT) nanocapsules with the same volume at different speeds.Furthermore,the transfer function model between the penetration speed and the force was established using the system identification method.The analytical model between the force of magnetic nanocapsules in the magnetic field and the external driving magnetic field was deduced.Combined with above three parts and the technical parameters of the magnetic field generating equipment,the magnetic intensity of external driving magnetic field required for the magnetic nanocapsules to cross the blood-brain barrier was solved.The results showed that the force needed to overcome by fullerene spheres was less than that of carbon nanotubes when nanocapsules with the same volume penetrated the membrane at a uniform speed,which could be used as a simulation basis for magnetic field in an MRI scanner to drive magnetic nanocapsules to complete the membrane penetration.

关 键 词：血脑屏障 磁性纳米胶囊 分子动力学模拟 驱动磁场 

分 类 号：R944.5[医药卫生—药剂学] R966[医药卫生—药学]