Citation

Jeong K, Choi J. R. Soc. Open Sci. 2019; 6(8): e190414.

Affiliation

Division of Bio-Medical Science & Technology, KIST School, University of Science and Technology (UST), Seoul 02792, Republic of Korea.

Copyright

(Copyright © 2019, Royal Society Publishing)

DOI

10.1098/rsos.190414

PMID

31598242

PMCID

PMC6731729

Abstract

The identities and properties of 'Novichok' (Russian for 'newcomer' or 'novice') agents allegedly used in the recent terrorist attack in the UK have not been well documented. Although several people previously involved in the synthesis of these materials claimed Novichok agents to be five to eight times more potent than VX, a deadly nerve agent, no open data on these species are currently available. To bridge this gap, we herein performed a theoretical study on several Novichok agent candidates and conducted natural population charge analysis to evaluate the possible mechanisms of their toxicity, suggesting that these agents might promote the ageing and deformation of acetylcholinesterase. Moreover, the reaction of Novichok agents with acetylcholinesterase serine was calculated to be most thermodynamically favoured for Novichok candidate A234. Thus, this work is believed to provide a basis for finding Novichok antidotes and should inspire further detoxification studies to prepare for possible terrorist attacks in the future.

© 2019 The Authors.

Language: en

Keywords

Novichok; acetylcholinesterase; nerve agent; quantum calculation; toxicity