DataSheet2_Computational Insights Into the Influence of Substitution Groups on the Inclusion Complexation of β-Cyclodextrin.ZIP

Cyclodextrins (CDs) and their derivatives have good prospects in soil remediation application due to their ability to enhance the stability and solubility of low water-soluble compounds by inclusion performance. To investigate the effect of different structural properties of cyclodextrin and its derivatives on the inclusion complexation, molecular dynamic (MD) simulations were performed on the inclusion complexes formed by three kinds of CDs with polycyclic aromatic hydrocarbons (PAHs). Based on neutral β-CD, the other two CDs were modified by introducing substitutional groups, including 2-hydroxypropyl and sulfonated butyl (SBE) functional groups in the ring structure, called HP-CD and SBE-CD. MD results show that PAH can merely enter into the cavity of SBE–β-CD from its wide rim. The substitutional groups significantly affect the structure of CDs, which may also cause the flipping of the glucose units. However, the substitutional groups can also enlarge the volume of the hydrophobic cavity, resulting in a tight combination with the guest molecules.

环糊精（CDs）及其衍生物在土壤修复应用中具有良好的前景，得益于其通过包合作用增强低水溶性化合物稳定性和溶解度的能力。为探究环糊精及其衍生物的不同结构性质对包合络合作用的影响，对由三种环糊精与多环芳烃（PAHs）形成的包合络合物进行了分子动力学（MD）模拟。基于中性的β-CD，另外两种环糊精通过引入取代基团进行改性，包括环结构中的2-羟丙基和磺化丁基（SBE）官能团，分别称为HP-CD和SBE-CD。MD结果表明，PAHs仅能从其宽边进入SBE–β-CD的空腔。取代基团显著影响了环糊精的结构，也可能导致葡萄糖单元的翻转。然而，取代基团还能扩大疏水空腔的体积，从而与客体分子紧密结合。