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

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.

DFT Investigation on the Complexation of β-Cyclodextrin and Hydroxypropyl-β-Cyclodextrin as Recognition Hosts with Trichloroethylene

“…of the TCE@HP-β-CD complex using the VMD program. The topological analysis reveals that green areas predominate on the calculated isosurfaces [58][59][60], indicating the presence of weak Van der Waals interactions, which act as attractive forces between TCE and HP-β-CD, confirming their role in stabilizing the formed complex. The IGM isosurface (isovalue 0.002 a.u.)…”

A proposed process for trichlorfon and β-cyclodextrinInclusion complexation by DFT investigation

“…The quantitative representation of the energetic parameter involved in the complexation of trichlorfon with β-cyclodextrin was established based on the lowest energy conformation, as given in Equation ( 1) [37].…”

How areN-methylcarbamates encapsulated by β-cyclodextrin: insight into the binding mechanism

“…[1][2][3][4] Recently, there has been a surge in pure theoretical studies that have provided new insights into the binding mode and interaction mechanism of host-guest systems. [5][6][7][8][9][10][11][12][13][14][15][16] b-Cyclodextrin (b-CD) is one of the most common and significant host molecules and is internally hydrophobic and externally hydrophilic, and is often used to encapsulate guest molecules containing a phenyl group. Due to its flexible nature and asymmetric shape, the conformational space of b-CD inclusion complexes is rather complicated.…”

“…1–4 Recently, there has been a surge in pure theoretical studies that have provided new insights into the binding mode and interaction mechanism of host–guest systems. 5–16…”