Dataset curated

DOI:
https://doi.org/10.34804/supra.20210928394 Cc Cc by 4.0
Title:
Comparison of Binding Affinities of Water-Soluble Calixarenes with the Organophosphorus Nerve Agent Soman (GD) and Commonly-Used Nerve Agent Simulants
https://www.mdpi.com/molecules/molecules-23-00207/article_deploy/html/images/molecules-23-00207-ag-550.jpg
Description:
The formation of inclusion complexes of the water-soluble p-sulfonatocalix[n]arenes, where n = 4 or 6, with the Chemical Warfare Agent (CWA) GD, or Soman, and commonly used dialkyl methylphosphonate simulants has been studied by experimental solution NMR methods and by Molecular Mechanics (MMFF) and semi-empirical (PM6) calculations. Complex formation in non-buffered and buffered solutions is driven by the hydrophobic effect, and complex stoichiometry determined as 1:1 for all host:guest pairs. Low affinity complexes (Kassoc < 100 M−1) are observed for all guests, attributed to poor host–guest complementarity and the role of buffer cation species accounts for the low affinity of the complexes. Comparison of CWA and simulant behavior adds to understanding of CWA–simulant correlations and the challenges of simulant selection.
Citation:

J. Ede, P. Cragg, M. Sambrook, SupraBank 2024, Comparison of Binding Affinities of Water-Soluble Calixarenes with the Organophosphorus Nerve Agent Soman (GD) and Commonly-Used Nerve Agent Simulants (dataset). https://doi.org/10.34804/supra.20210928394

Link: https://doi.org/10.34804/supra.20210928394
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Citation:

J. Ede, P. Cragg, M. Sambrook, Molecules 2018, 23, 207.

Link: https://doi.org/10.3390/molecules23010207
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Creators:
Orcidid | Ror | Jayne Ede
Orcidid | Ror | Peter Cragg
Orcidid | Ror | Mark Sambrook
Contributers:
Orcidid | Ror | Mary Maguire | DataManager
Orcidid | Ror | Anxhela Zhiti | DataManager

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