Degradation of Novichok nerve agent A234 by phosphotriesterase: insight into the pH-regulated mechanism from QM/MM and MM MD simulations

Jinmei Yu; Yuzhuang Fu; Fangfang Fan; ZeXing CAO

doi:10.1039/d5cp04291g

January 1, 2026Physical Chemistry Chemical Physics

Degradation of Novichok nerve agent A234 by phosphotriesterase: insight into the pH-regulated mechanism from QM/MM and MM MD simulations

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Key Points

The aim is to understand how pH affects the hydrolysis of the Novichok nerve agent A234 by phosphotriesterase.
Conducted quantum mechanics/molecular mechanics (QM/MM) simulations
Performed molecular dynamics (MD) simulations at varying pH levels
Analyzed the hydrolytic mechanism of the S p-enantiomer A234
Identified a pH-dependent mechanism for the degradation of A234
Demonstrated increased activity of phosphotriesterase at specific pH levels
Provided insights into molecular interactions during the hydrolysis process

Implication

Computational investigation shows pH influences hydrolysis of Novichok A234 by phosphotriesterase, suggesting potential for detoxification strategies.

Abstract

Computational investigation of the pH-dependent hydrolytic mechanism of S p -enantiomer A234 catalyzed by phosphotriesterase (PTE).

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Cite This Study

Yu et al. (2026) studied this question.

synapsesocial.com/papers/696b2616d2a12237a93494ef https://doi.org/10.1039/d5cp04291g

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Degradation of Novichok nerve agent A234 by phosphotriesterase: insight into the pH-regulated mechanism from QM/MM and MM MD simulations

Key Points

Implication

Abstract

Discussion

Cite This Study

Degradation of Novichok nerve agent A234 by phosphotriesterase: insight into the pH-regulated mechanism from QM/MM and MM MD simulations

Key Points

Implication

Abstract

Discussion

Cite This Study

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