Experimental-theoretical study of laccase as a detoxifier of aflatoxins.

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) AFG<

SUBMITTER: Zaccaria M 

PROVIDER: S-EPMC9845376 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature