Messiad Fatine Ali, Ammouchi Nesrine, Belhocine Youghourta, Alhussain Hanan, Ghoniem Monira Galal, Said Ridha Ben, Ali Fatima Adam Mohamed, Rahali Seyfeddine
Department of Process Engineering, Faculty of Technology, Université 20 Août 1955, El Hadaik Road, Skikda 21000, Algeria.
LRPCSI-Laboratoire de Recherche sur la Physico-Chimie des Surfaces et Interfaces, Université 20 Août 1955, Skikda 21000, Algeria.
Nanomaterials (Basel). 2022 Jul 22;12(15):2517. doi: 10.3390/nano12152517.
Sulfur mustard (SM) is a harmful warfare agent that poses a serious threat to human health and the environment. Thus, the design of porous materials capable of sensing and/or capturing SM is of utmost importance. In this paper, the interactions of SM and its derivatives with ethylpillar[5]arene (EtP[5]) and the interactions between SM and a variety of host macrocycles were investigated through molecular docking calculations and non-covalent interaction (NCI) analysis. The electronic quantum parameters were computed to assess the chemical sensing properties of the studied hosts toward SM. It was found that dispersion interactions contributed significantly to the overall complexation energy, leading to the stabilization of the investigated systems. DFT energy computations showed that SM was more efficiently complexed with DCMP[5] than the other hosts studied here. Furthermore, the studied macrocyclic containers could be used as host-based chemical sensors or receptors for SM. These findings could motivate experimenters to design efficient sensing and capturing materials for the detection of SM and its derivatives.
硫芥气（SM）是一种有害的战争毒剂，对人类健康和环境构成严重威胁。因此，设计能够传感和/或捕获硫芥气的多孔材料至关重要。本文通过分子对接计算和非共价相互作用（NCI）分析，研究了硫芥气及其衍生物与乙基柱[5]芳烃（EtP[5]）的相互作用以及硫芥气与多种主体大环化合物之间的相互作用。计算了电子量子参数，以评估所研究主体对硫芥气的化学传感特性。结果发现，色散相互作用对整体络合能有显著贡献，从而导致所研究体系的稳定。密度泛函理论（DFT）能量计算表明，硫芥气与DCMP[5]的络合效率高于本文研究的其他主体。此外，所研究的大环容器可作为基于主体的硫芥气化学传感器或受体。这些发现可能会促使实验人员设计出用于检测硫芥气及其衍生物的高效传感和捕获材料。
