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Article Dans Une Revue Scientific Reports Année : 2023

Experimental–theoretical study of laccase as a detoxifier of aflatoxins

Résumé

Abstract We investigate laccase-mediated detoxification of aflatoxins, fungal carcinogenic food contaminants. Our experimental comparison between two aflatoxins with similar structures (AFB 1 and AFG 2 ) 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 1 is more challenging to degrade, to the point of complete degradation stalling; (2) AFG 2 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.

Dates et versions

hal-04199722 , version 1 (08-09-2023)

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Marco Zaccaria, William Dawson, Darius Russel Kish, Massimo Reverberi, Maria Carmela Bonaccorsi Di Patti, et al.. Experimental–theoretical study of laccase as a detoxifier of aflatoxins. Scientific Reports, 2023, 13 (1), pp.860. ⟨10.1038/s41598-023-27519-1⟩. ⟨hal-04199722⟩
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