Computational Insights into the Hydroxylation Mechanism of Toluene Catalyzed by Non-Heme Diiron Toluene 4-Monooxygenase T4moH

Zheng Liang; Yue Wang; Yongjun Liu

doi:10.1039/d6cp01064d

January 1, 2026Physical Chemistry Chemical Physics

Computational Insights into the Hydroxylation Mechanism of Toluene Catalyzed by Non-Heme Diiron Toluene 4-Monooxygenase T4moH

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Key Points

This research aims to understand how toluene monooxygenases catalyze the hydroxylation of toluene using computational methods.
Conducted computational analysis of four representative toluene monooxygenases.
Assessed the enzymatic mechanisms through molecular simulations.
Examined active site interactions and electron transfer processes.
Identified key molecular interactions essential for the hydroxylation process.
Revealed a detailed mechanistic pathway for catalysis by T4moH.
Showed that diiron sites play a crucial role in enzyme efficiency.

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Implication

Computational analysis reveals the hydroxylation mechanism of toluene in diiron enzymes, indicating their catalytic potential.

Abstract

Toluene monooxygenases (TMOs) are kind of diiron enzymes that catalyze the hydroxylation of aromatic rings. Four representative systems have been reported for toluene monooxygenases, including ToMO from Pseudomonas stutzeri, T2MO...

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Liang et al. (2026) studied this question.

synapsesocial.com/papers/69df2b65e4eeef8a2a6b05d1 https://doi.org/10.1039/d6cp01064d

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Computational Insights into the Hydroxylation Mechanism of Toluene Catalyzed by Non-Heme Diiron Toluene 4-Monooxygenase T4moH

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

Computational Insights into the Hydroxylation Mechanism of Toluene Catalyzed by Non-Heme Diiron Toluene 4-Monooxygenase T4moH

Key Points

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Implication

Abstract

Discussion

Cite This Study

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