In Search of Preferential Macrocyclic Hosts for Sulfur Mustard Sensing and Recognition: A Computational Investigation through the New Composite Method r2SCAN-3c of the Key Factors Influencing the Host-Guest Interactions
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Date
2022-07-22
Journal Title
Journal ISSN
Volume Title
Publisher
journal Nanomaterials
Abstract
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.