Yan Xianghua, Wang Yue, Meng Tong, Yan Hui
School of Pharmaceutical Sciences, Liaocheng University, Liaocheng, China.
School of Chemistry and Chemical Engineering, Liaocheng University, Liaocheng, China.
Front Chem. 2021 May 21;9:668400. doi: 10.3389/fchem.2021.668400. eCollection 2021.
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）及其衍生物通过包合性能增强低水溶性化合物的稳定性和溶解度，在土壤修复应用中具有良好前景。为研究环糊精及其衍生物不同结构性质对包合络合的影响，对三种环糊精与多环芳烃（PAHs）形成的包合物进行了分子动力学（MD）模拟。基于中性β-环糊精，另外两种环糊精通过在环结构中引入取代基团进行修饰，包括2-羟丙基和磺化丁基（SBE）官能团，分别称为HP-环糊精和SBE-环糊精。分子动力学模拟结果表明，多环芳烃只能从SBE-β-环糊精的宽边缘进入其空腔。取代基团显著影响环糊精的结构，这也可能导致葡萄糖单元翻转。然而，取代基团还可以扩大疏水空腔的体积，从而与客体分子紧密结合。
