Degradation of Novichok nerve agent A234 by phosphotriesterase: insight into the pH-regulated mechanism from QM/MM and MM MD simulations
Abstract
. Under alkaline environments (pH = 9.0), the deprotonated A234 binds to the active site tightly but is hydrolytically inert, resisting PTE catalysis. The present results establish protonation state as the critical switch controlling PTE's catalytic efficiency against A234, resolving the mechanistic basis of pH-dependent nerve agent degradation.
Fields of Study & Subjects
Chemical Reaction Mechanisms
Cholinesterase and Neurodegenerative Diseases
Pesticide Exposure and Toxicity
Publication details
- Journal / source
- Physical Chemistry Chemical Physics
- Volume
- 28
- Issue
- 4
- Pages
- 3079–3088
- Publication date
- 1 January 2026
- Language
- EN