DataSheet1_Computational Insights Into the Influence of Substitution Groups on the Inclusion Complexation of β-Cyclodextrin.docx

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（Cyclodextrins, CDs）及其衍生物凭借包合作用可提升低水溶性化合物的稳定性与溶解度，在土壤修复领域具备良好的应用前景。为探究环糊精及其衍生物的不同结构特性对包合络合作用的影响，本研究针对三类环糊精与多环芳烃（Polycyclic Aromatic Hydrocarbons, PAHs）形成的包合络合物开展了分子动力学（Molecular Dynamics, MD）模拟。本研究以中性β-环糊精为母体，通过在环结构中引入取代基对另外两种环糊精进行改性，所引入的官能团分别为2-羟丙基与磺丁基（Sulfobutyl, SBE），对应的改性产物分别记为HP-CD与SBE-CD。分子动力学模拟结果显示，多环芳烃仅能从SBE-β-环糊精的宽口端进入其疏水空腔。取代基会显著改变环糊精的分子结构，甚至可能引发其葡萄糖单元发生翻转；同时，取代基还可扩大疏水空腔的体积，使得包合物与客体分子结合更为紧密。