Department of Petrochemical and Process Engineering, Faculty of Technology, 20 August 1955 University of Skikda, P.O. Box 26, El Hadaik Road, 21000, Skikda, Algeria; Laboratory of Computational Chemistry and Nanostructures, Department of Material Sciences, Faculty of Mathematical, Informatics and Material Sciences, University of 08 Mai 1945, Guelma, Algeria.
Department of Chemistry, College of Science & Arts at Al-Rass, Qassim University, P.O. 53, Saudi Arabia.
Carbohydr Res. 2020 May;491:107980. doi: 10.1016/j.carres.2020.107980. Epub 2020 Mar 18.
The formation of host-guest complex between benzyl isothiocyanate (BITC) and β-cyclodextrin (β-CD) was studied using dispersion-corrected density functional theory calculations. The complexation process was monitored using molecular docking simulations, natural bond orbital (NBO) technique, nuclear magnetic resonance (H NMR) chemical shift calculations and non-covalent interactions (NCI) analysis. All these approaches are consistent with experimental findings. The calculated complexation energy was negative indicating the formation of inclusion complex. The most stable complexation of BITC involves the inclusion of its aromatic moiety in β-CD cavity (model A) in accord with experimental NMR chemical shift data. The non-covalent interactions (NCI) based on the reduced density gradient (RDG) analysis reveal that mainly weak Van der Waals intermolecular interactions between BITC and β-CD provide and ensure stability for the complexation process.
使用分散校正密度泛函理论计算研究了苄基异硫氰酸酯（BITC）和β-环糊精（β-CD）之间的主客体配合物的形成。通过分子对接模拟、自然键轨道（NBO）技术、核磁共振（H NMR）化学位移计算和非共价相互作用（NCI）分析监测配合物形成过程。所有这些方法都与实验结果一致。计算得到的配合物形成能为负值，表明形成了包合物。BITC 的最稳定配合涉及其芳基部分包含在β-CD 空腔中（模型 A），这与实验 NMR 化学位移数据一致。基于简化密度梯度（RDG）分析的非共价相互作用（NCI）表明，BITC 和β-CD 之间主要是弱的范德华分子间相互作用，为配合物形成过程提供并确保了稳定性。
