摘要
分子动力学模拟技术是一种依靠牛顿力学模拟分子体系的运动来研究现实系统的计算机模拟方法,近年来逐渐被用于自组装纳米递药系统的自组装过程揭示及宏观性能预测,有助于高效率、精准化设计制剂。本综述从分子动力学模拟技术的定义、类型及操作流程出发,总结了其在自组装纳米递药体系研究中的应用,包括自组装过程微观信息(尺寸形貌、微区组成、分子分布)的获取与分析、宏观性能(稳定性、载药能力、释药性及跨膜性能)的预测,并对其在递药系统处方预测中的应用进行了归纳,同时展望了未来实现制剂处方预测的策略,旨在为制剂研究人员选择适宜的路径研究纳米体系提供理论依据,为分子动力学模拟技术在制剂领域更广阔的应用提供参考。
Molecular dynamics simulation technology relies on Newtonian mechanics to simulate the motion of molecular system of the real system by computer simulation.It has been used in the research of self-assembly processes illustration and macroscopic performance prediction of self-assembly nano-drug delivery systems(NDDS) in recent years,which contributes to the facilitation and accurate design of preparations.In this review,the definitions,catalogues,and the modules of molecular dynamics simulation techniques are introduced,and the current status of their applications are summarized in the acquisition and analysis of microscale information,such as particle size,morphology,the formation of microdomains,and molecule distribution of the self-assembly NDDS and the prediction of their macroscale performances,including stability,drug loading capacity,drug release kinetics and transmembrane properties.Moreover,the existing applications of the molecular dynamic simulation technology in the formulation prediction of self-assembled NDDS were also summarized.It is expected that the new strategies will promote the prediction of NDDS formulation and lay a theoretical foundation for an appropriate approach in NDDS studies and a reference for the wider application of molecular dynamics simulation technology in pharmaceutics.
作者
朱卫丰
周志炜
况文亮
丁权
张继稳
吴文婷
ZHU Wei-feng;ZHOU Zhi-wei;KUANG Wen-liang;DING Quan;ZHANG Ji-wen;WU Wen-ting(Jiangxi University of Chinese Medicine,Nanchang 330004,China;Shanghai Institute of Materia Medica,Chinese Academyof Sciences,Shanghai 201203,China)
出处
《药学学报》
CAS
CSCD
北大核心
2023年第1期118-126,共9页
Acta Pharmaceutica Sinica
基金
国家重点研发计划项目(2017YFC1702904)
江西省自然科学基金青年项目(20212BAB216013)
江西省双千计划2020创新领军人才短期项目(jxsq2019102077)
江西省教育厅科学技术研究项目(GJJ211232)
江西中医药大学校级科技创新团队项目(CTXD22006)。
关键词
自组装纳米递药系统
分子动力学模拟
微观信息
性能预测
处方预测
self-assembled nano-drug delivery system
molecular dynamics simulation
microscopic information
performance prediction
formulation prediction
