CBR Division, Dstl, Porton Down, Salisbury, Wiltshire SP4 0JQ, UK.
School of Pharmacy and Biomolecular Sciences, University of Brighton, Brighton BN2 4GJ, UK.
Molecules. 2018 Jan 19;23(1):207. doi: 10.3390/molecules23010207.
The formation of inclusion complexes of the water-soluble -sulfonatocalix[]arenes, where = 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 ( < 100 M) 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.
水溶性 -磺化杯芳烃（）与化学战剂（CWA）GD 或沙曼，以及常用的二烷基甲基膦酸酯模拟物的包合物的形成已通过实验溶液 NMR 方法以及分子力学（MMFF）和半经验（PM6）计算进行了研究。非缓冲和缓冲溶液中的络合形成受疏水效应驱动，所有主客体对的络合化学计量比均确定为 1:1。所有客体均观察到低亲和力络合物（<100 M），归因于主客体互补性差，缓冲阳离子种类的作用解释了络合物的低亲和力。CWA 和模拟物行为的比较有助于理解 CWA-模拟物相关性以及模拟物选择的挑战。
