分子模拟技术在释药技术中的应用-天津中草药杂志社.PDF

- 86 - Drug Evaluation Research 第 35 卷 第 2 期 2012 年 4 月 分子模拟技术在释药技术中的应用 1 2, 3* 2, 3 3 2, 3 张卫敏 ，任晓文 ，徐为人 ，孟凡翠 ，汤立达 1. 天津中医药大学 研究生院，天津 300193 2. 天津药物研究院 释药技术与药代动力学国家重点实验室，天津 300193 3. 天津药物研究院 天津市新药设计与发现重点实验室，天津 300193 摘 要：环糊精包合技术和缓控释技术是发展较快的释药技术，分子模拟技术在这两种释药技术中的应用也越来越多。简述 环糊精包合技术和缓控释释药技术的优点、影响因素和释药原理，介绍几种重要的分子模拟技术在环糊精包合技术和缓控释 释药技术中的应用，并给出了分子模拟技术在具体应用中的力场及模拟的条件，分析分子模拟技术的在环糊精包合技术和缓 控释技术中应用的优点和难点，展望分子模拟在其应用中的前景，指出分子模拟技术有望成为研究释药技术的一种常规项的 工具。 关键词：分子模拟技术；分子动力学模拟；分子力学模拟；环糊精包合技术；缓控释释药技术 中图分类号：R94 文献标志码：A 文章编号：1674 - 6376 (2012) 02 - 0086 - 04 Analysis on application of molecular simulation in drug delivery technology 1 2, 3 2, 3 3 2, 3 ZHANG Wei-min , REN Xiao-wen , XU Wei-ren , MENG Fan-cui , TANG Li-da 1. Tianjin University of Traditional Chinese Medicine, Tianjin 300193, China 2. State Key Laboratory of Drug Delivery Technology and Pharmacokinetics, Tianjin Institute of Pharmaceutical Research, Tianjin 300193, China 3. Tianjin Key Laboratory of Molecular Design and Drug Discovery, Tianjin Institute of Pharmaceutical Research, Tianjin 300193, China Abstract: In recently year, technology of cyclodextrin inclusion and controlled release drug delivery systems have been developed at top speed, especially, the research of drug delivery technology by using molecular dynamics simulation as well as has grown rapidly. This review describes the advantages and influencing factors about the technology of cyclodextrin inclusion and controlled release drug delivery, introduces the methods of the molecular dynamics simulation and system of field force applied in those researches, evaluates of the status of their application. Based on those, author points out the outlook in the future study. Key words: molecular simulation technique; molecular dynamics sim