This project aimed to explore the inclusion mechanism and structure of azo dye ethyl red (ER) included into cyclodextrins (CDs) through experiments and computer simulation. Molecular docking and dynamic simulations presented a stable 1:1 inclusion complex and the visual structure model that the ethyl end of ER was enclosed into the cavity of CDs, which were consistent with the results of Job plots, ¹H NMR and 2D-ROESY. The inclusion process driven mainly by entropy with the binding constant following the order of DM (dimethyl)-β-CD > HP (hydroxypropyl)-β-CD. The aqueous solubility of ER was significantly improved by the inclusion of CDs.

中文翻译：

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修饰的β-环糊精对乙红的实验和计算机模拟研究：包合机理和结构表征

该项目旨在通过实验和计算机模拟探索偶氮染料乙基红（ER）包含在环糊精（CD）中的包合机理和结构。分子对接和动力学模拟显示了稳定的1：1包合物和ER的乙基末端被封入CD腔的视觉结构模型，这与Job图，¹ H NMR和2D-ROESY的结果一致。包合过程主要由熵引起，其结合常数遵循DM（二甲基）-β-CD> HP（羟丙基）-β-CD的顺序。内含CD显着改善了ER的水溶性。