Details

Autor(en) / Beteiligte

• Zaccaria, Marco
• Dawson, William
• Russel Kish, Darius
• Reverberi, Massimo
• Bonaccorsi di Patti, Maria Carmela
• Domin, Marek
• Cristiglio, Viviana
• Chan, Bun
• Dellafiora, Luca
• Gabel, Frank
• Nakajima, Takahito
• Genovese, Luigi
• Momeni, Babak

Titel

Experimental-theoretical study of laccase as a detoxifier of aflatoxins

Ist Teil von

• Scientific reports, 2023-01, Vol.13 (1), p.860-10, Article 860

Ort / Verlag

England: Nature Publishing Group

Erscheinungsjahr

2023

Quelle

MEDLINE

Beschreibungen/Notizen

• We investigate laccase-mediated detoxification of aflatoxins, fungal carcinogenic food contaminants. Our experimental comparison between two aflatoxins with similar structures (AFB and AFG ) shows significant differences in laccase-mediated detoxification. A multi-scale modeling approach (Docking, Molecular Dynamics, and Density Functional Theory) identifies the highly substrate-specific changes required to improve laccase detoxifying performance. We employ a large-scale density functional theory-based approach, involving more than 7000 atoms, to identify the amino acid residues that determine the affinity of laccase for aflatoxins. From this study we conclude: (1) AFB is more challenging to degrade, to the point of complete degradation stalling; (2) AFG is easier to degrade by laccase due to its lack of side products and favorable binding dynamics; and (3) ample opportunities to optimize laccase for aflatoxin degradation exist, especially via mutations leading to π-π stacking. This study identifies a way to optimize laccase for aflatoxin bioremediation and, more generally, contributes to the research efforts aimed at rational enzyme optimization.