We investigate laccase-mediated detoxification of aflatoxins, fungal carcinogenic food contaminants. Our experimental comparison between two aflatoxins with similar structures (AFB1 and AFG2) 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) AFB1 is more challenging to degrade, to the point of complete degradation stalling; (2) AFG2 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.

Experimental-theoretical study of laccase as a detoxifier of aflatoxins / 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. - In: SCIENTIFIC REPORTS. - ISSN 2045-2322. - 13:1(2023). [10.1038/s41598-023-27519-1]

Experimental-theoretical study of laccase as a detoxifier of aflatoxins

Zaccaria, Marco;Reverberi, Massimo;Bonaccorsi di Patti, Maria Carmela;Genovese, Luigi;
2023

Abstract

We investigate laccase-mediated detoxification of aflatoxins, fungal carcinogenic food contaminants. Our experimental comparison between two aflatoxins with similar structures (AFB1 and AFG2) 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) AFB1 is more challenging to degrade, to the point of complete degradation stalling; (2) AFG2 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.
2023
laccase; quantum mechanics modeling; bioremediation
01 Pubblicazione su rivista::01a Articolo in rivista
Experimental-theoretical study of laccase as a detoxifier of aflatoxins / 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. - In: SCIENTIFIC REPORTS. - ISSN 2045-2322. - 13:1(2023). [10.1038/s41598-023-27519-1]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/1669270
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