Recent advances in the application of molecular simulation in cyclodextrin inclusion processes

Abstract

Abstract: Cyclodextrin (CD) can be used as the host to form inclusion complexes with the guest molecule through supramolecular interaction between the host and the guest molecule, thus protecting or enhancing the properties of the guest molecule. Molecular simulation is an important research tool to investigate this interaction, which has been widely used in cyclodextrin inclusion reactions. In this paper, firstly, a brief overview of molecular simulations was given, mainly including quantum mechanics, molecular docking and molecular dynamics simulations; secondly, the basic principles, mainstream software and force fields of molecular docking and molecular dynamics simulation were summarized, and then the progress of their applications in the study of cyclodextrin inclusion process was clarified from four aspects: molecular structure change characterization, intermolecular interaction characterization, solvent effect and synergistic stabilization respectively. It is shown that the size of the hydrophobic cavity and the initial orientation of the guest within the cavity both have very important effects on the structure of the guest/cyclodextrin inclusion complex; van der Waals interactions are the main driving force of the cyclodextrin inclusion reaction, and the formation of intermolecular hydrogen bonds is an important factor for the stability of the inclusion complex; explicit solvent model is a favorable tool to study the solvent effect of the cyclodextrin inclusion reaction; finally, the authors suggest that the research on the multi-scale phenomena and the employment of machine learning combined with molecular simulations should be carried out for the investigation on the cyclodextrin inclusion process in the future.

Key words: cyclodextrin(CD), encapsulation reaction, molecular docking, molecular dynamics simulation, interaction, multi-scale

CLC Number:

TS20.2

Chen CHEN Haibin Yuan Huai-Xiang TIAN. Recent advances in the application of molecular simulation in cyclodextrin inclusion processes[J]. FOOD SCIENCE, 0, (): 0-0.

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