晶型调控与计算模拟在药物多晶型研究中的应用进展  

Progress in Application of Polymorphism Regulation and Computational Simulation in Research of Drug Polymorphs

作　　者：张艳 朱亮 刘团坤 马娅娟 ZHANG Yan;ZHU Liang;LIU Tuankun;MA Yajuan(College of Chemical Engineering and Materials Science,Tianjin University of Technology&Science,Tianjin 300457)

机构地区：[1]天津科技大学化工与材料学院,天津300457

出　　处：《中国医药工业杂志》2021年第10期1297-1303,共7页Chinese Journal of Pharmaceuticals

摘　　要：药物多晶型研究中的晶型调控与计算模拟逐步成为制药领域的一个研究热点。通过晶型调控能得到用于大批量生产的稳定优势晶型药物,而计算模拟作为一种研究方法,极大地降低了试验成本,有助于研究人员从分子水平理解药物多晶型的形成原因。本文首先阐述了多晶型对于药物理化性质的影响,其次梳理了晶型调控的方法,着重介绍了离子液体调控、添加剂调控等新型调控策略。此外,介绍了计算模拟在药物多晶型研究中的应用,以期为制备适用于临床研究的优势晶型药物和新药研究提供帮助。The polymorphism regulation and computational simulation in the research of pharmaceutical polymorphs have gradually become one of the research hotspots in the pharmaceutical field.Stable superior crystalline forms for industrial production can be obtained through polymorphism regulation.As a research method,computational simulation greatly reduces the experimental cost and helps researchers understand the reasons for the formation of drug polymorphs at the molecular level.In this paper,the effect of polymorphism on the physicochemical properties of drugs is described firstly.Then,the pharmaceutical polymorph control methods are sorted out,especially focusing on the ionic liquid-and additive-induced polymorphisms.In addition,the application of computational simulation in the research of pharmaceutical polymorphism is introduced.We hope to provide some references for the selection of suitable crystalline forms for clinic use and drug discovery.

关 键 词：药物多晶型 理化性质 晶型调控 计算模拟 

分 类 号：O742.4[理学—晶体学]