食品科学2023，Vol.44Issue(23)：406-418,13.DOI:10.7506/spkx1002-6630-20221115-181
分子模拟在环糊精包合反应中的应用研究进展
Recent Advances in the Application of Molecular Simulation in Research on Cyclodextrin Inclusion
摘要
Abstract
Cyclodextrin(CD)can form inclusion complexes with the guest molecule through supramolecular interaction,preserving or even enhancing the properties of the guest molecule.Molecular simulation is an important research tool to explore the interaction of CD with the guest molecule,which has been widely used in research on cyclodextrin inclusion reaction.In this paper,a brief overview of molecular simulations including quantum mechanics,molecular docking and molecular dynamics simulation was given,and the basic principles of and mainstream software and commonly used force fields for molecular docking and molecular dynamic simulation were summarized.Moreover,recent progresses on their application in cyclodextrin inclusion research were reviewed from four aspects:characterization of molecular structure changes,characterization of intermolecular interaction,solvent effects and synergistic stabilization.Research results show that the size of the hydrophobic cavity and the initial orientation of the guest within the cavity have very important effects on the structure of guest/cyclodextrin inclusion complexes;van der Waals interactions are the major driving force for the cyclodextrin inclusion reaction,and the formation of intermolecular hydrogen bonds is an important factor for the stability of the inclusion complex.The explicit solvent model is a powerful tool to study the solvent effect of the cyclodextrin inclusion reaction.Finally,the authors believe that molecular simulation will be useful for further investigations of the cyclodextrin inclusion process from the perspectives of multi-scale phenomena and machine learning.关键词
环糊精/包合反应/分子对接/分子动力学模拟/相互作用/多尺度Key words
cyclodextrin/encapsulation reaction/molecular docking/molecular dynamics simulation/interaction/multi-scale分类
轻工业引用本文复制引用
黄娟,李陶婷,于海燕,陈臣,袁海彬,田怀香..分子模拟在环糊精包合反应中的应用研究进展[J].食品科学,2023,44(23):406-418,13.基金项目
上海应用技术大学中青年教师科技发展基金项目(ZQ2021-4) （ZQ2021-4）
