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January 1, 2025Physical Chemistry Chemical PhysicsOpen Access

pH control of the reaction mechanism: interactions of the Au( i )-NHC complex with thioredoxin reductase (modeled by cysteine and selenocysteine); ab initio and DFT calculations

Filip Šebesta Man Thi Hong Nguen Markéta Munzarová Jaroslav V. Burda

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Key Points

This research aims to understand how pH influences the reaction mechanism of the Au-NHC complex when interacting with thioredoxin reductase.
Performed ab initio and DFT calculations to model interactions of Au-NHC with thioredoxin reductase.
Investigated the coordination preferences of cysteine and selenocysteine under varying pH levels.
Sec coordination preferred under acidic and neutral conditions.
Cys coordination became more stable near pH ≈ 8.

Implication

Ab initio and DFT calculations demonstrate how pH affects the Au-NHC complex in catalytic activity.

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Cite This Study

Šebesta et al. (2025) studied this question.

synapsesocial.com/papers/6a63c78f94d8bae735b3623c https://doi.org/10.1039/d4cp04386c

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Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context:

1Reaction of Cysteine and Selenocysteine with a Model Au(I)-N-Heterocyclic Carbene Complex: A QM and QM/MM MD Comparative StudyOriginal Research · 2026
2Determination of the pKa values of active-center cysteines, cysteines-32 and -35, in Escherichia coli thioredoxin by Raman spectroscopyOriginal Research · 1993 · 83 citations
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4Understanding the −C–X1–X2–C– Motif in the Active Site of the Thioredoxin Superfamily: <i>E. coli</i> DsbA and Its Mutants as a Model SystemOriginal Research · 2013 · 7 citations
5Catalytic mechanism of the dihydrofolate reductase reaction as determined by pH studiesOriginal Research · 1984 · 58 citations

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