L-色氨酸与α/β-环糊精结合机理的计算研究

Computational study on the combination mechanism of L-tryptophan and α/β-cyclodextrins

本研究通过分子动力学模拟详细探讨α/β-环糊精(α/β-CD)与L-色氨酸(L-Trp)在水溶液环境下的相互作用。通过利用MM/PBSA方法计算结合自由能,表明α/β-CD在水溶液中能够自发的与L-Trp络合,并且β-CD与L-Trp结合能力更强。通过观察α/β-CD与L-Trp的动态结合过程,并计算氢键数量,CD空腔内水分子数量,以及CD-L-Trp复合物的均方根偏差(RMSD),表明L-Trp加载到CD空腔后驱逐了空腔内的水分子,β-CD与L-Trp结合更加稳定,并且α-CD显示出与之不同的加载方式。

In this study,molecular dynamics simulations are adapted to investigate the interaction and binding mode of α-,β-cyclodextrins(CDs)and L-Tryptophan(L-Trp)in an aqueous environment.This work proves that α-,β-CD can both spontaneously coordinate with L-Trp in aqueous solution,and β-CD has a stronger binding ability with L-Trp,by calculating the binding free energy with MM/PBSA.The loading state,binding ability and coordinate style of α/β-CD and L-Trp are analyzed to explain the coordinating process by calculating a series of parameters,including the dynamic binding process of α/β-CD and L-Trp,the hydrogen bond,the number of water molecules in the CD cavity,and the root mean square deviation(RMSD)of the CD-L-Trp complexes.