2019/08/01 by Keunhong Jeong, Junwon Choi · 1 citation
Chemistry · Agricultural and Biological Sciences · Medicine · #Chemical Thermodynamics and Molecular Structure #Pesticide Exposure and Toxicity #Cholinesterase and Neurodegenerative Diseases
paper · pdf · doi:10.1098/rsos.190414
openalex publication_date 2019/08/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/01
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.