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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dc.contributor.authorFatine Ali Messiad
dc.contributor.author Ammouchi Nesrine
dc.contributor.authorYoughourta Belhocine
dc.contributor.authorHanan Alhussain
dc.date.accessioned2024-05-20T12:36:46Z
dc.date.available2024-05-20T12:36:46Z
dc.date.issued2022-07-22
dc.description.abstractSulfur 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.
dc.identifier.other12152517
dc.identifier.urihttp://dspace.univ-skikda.dz:4000/handle/123456789/1778
dc.language.isoen
dc.publisherjournal Nanomaterials
dc.relation.ispartofseries12, 2517
dc.titleIn 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
dc.typeArticle
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