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. 2019 Feb 6;6(2):181831.
doi: 10.1098/rsos.181831. eCollection 2019 Feb.

Theoretical study of the molecular aspect of the suspected novichok agent A234 of the Skripal poisoning

Hanusha Bhakhoa  1 , Lydia Rhyman  1   2 , Ponnadurai Ramasami  1   2
Affiliations

Theoretical study of the molecular aspect of the suspected novichok agent A234 of the Skripal poisoning

Hanusha Bhakhoa et al. R Soc Open Sci. .

Abstract

Novichoks are the suspected nerve agents in the March 2018 Skripal poisoning. In this context, the novichok agent A234 (chemical structure proposed by Mirzayanov) was studied using computational methods to shed light on its molecular, electronic, spectroscopic, thermodynamic and toxicity parameters as well as on potential thermal and hydrolysis degradation pathways. The poisoning action and antidote of A234 were also investigated. Some of these parameters were compared to three common G- and V-series nerve agents, namely GB, VR and VX. The research findings should be useful towards the detection, development of antidotes and destruction of A234.

Keywords: A234; DFT; chemical warfare; nerve agent; novichok; sarin.

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Conflict of interest statement

The authors declare no competing financial interest.

Figures

Scheme 1.
Scheme 1.
Chemical structures of novichok A234 as proposed by Mirzayanov [14] (a) as well as Hoenig [15] and Ellison [16] (b).
Figure 1.
Figure 1.
Optimized structures of the nerve agents with selected bond lengths (Å).
Figure 2.
Figure 2.
Simulated IR and Raman spectra of the nerve agents.
Figure 3.
Figure 3.
Atom labelling of A234.
Figure 4.
Figure 4.
HOMO and LUMO plots (eV) of the nerve agents.
Figure 5.
Figure 5.
MEP surfaces (arb. units) of the nerve agents.
Scheme 2.
Scheme 2.
Phosphonylation reaction between A234 and AChE models. The enthalpy (ΔH) and free energy change (ΔG) are in kcal mol−1.
Scheme 3.
Scheme 3.
Reactivation of A234-inhibited AChE model induced by formoximate and hydroxylamine anions. The enthalpy (ΔH) and free energy change (ΔG) are in kcal mol−1.
Scheme 4.
Scheme 4.
Hydrolysis of A234. The enthalpy (ΔH) and free energy change (ΔG) are in kcal mol−1.
Figure 6.
Figure 6.
BDEs (kcal mol−1) of A234 obtained using the CBS-QB3 method.
See this image and copyright information in PMC

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