School of Physical Sciences, University of Kent, Park Wood Road, Canterbury, Kent CT2 7NH, UK.
School of Biosciences, University of Kent, Park Wood Road, Canterbury, Kent CT2 7NH, UK.
Org Biomol Chem. 2021 Mar 11;19(9):2008-2014. doi: 10.1039/d0ob02523b.
Organophosphorus (OP) chemical warfare agents (CWAs) represent an ongoing threat but the understandable widespread prohibition of their use places limitations on the development of technologies to counter the effects of any OP CWA release. Herein, we describe new, accessible methods for the identification of appropriate molecular simulants to mimic the hydrogen bond accepting capacity of the P[double bond, length as m-dash]O moiety, common to every member of this class of CWAs. Using the predictive methodologies developed herein, we have identified OP CWA hydrogen bond acceptor simulants for soman and sarin. It is hoped that the effective use of these physical property specific simulants will aid future countermeasure developments.
有机磷（OP）化学战剂（CWA）构成持续威胁，但由于其使用受到广泛禁止，限制了开发应对任何 OP CWA 释放影响的技术。在此，我们描述了新的、易于使用的方法，用于鉴定合适的分子模拟物，以模拟此类 CWA 共同的 P[双键，长度为破折号]O 部分的氢键接受能力。使用本文开发的预测方法，我们已经为梭曼和沙林鉴定了 OP CWA 氢键接受模拟物。希望这些具有特定物理性质的模拟物的有效使用将有助于未来的对策开发。
