biostudies-literatureZaccaria MRichard and Susan Smith Family FoundationMaX European Centre of ExcellenceDirectorate for EngineeringBoston CollegeMinistry of Education, Culture, Sports, Science and TechnologyCentre National de la Recherche ScientifiqueOffice of the Vice Provost for Research, Boston CollegeBio-oriented Technology Research Advancement Institution860https://www.ebi.ac.uk/biostudies/studies/S-EPMC9845376biostudies-literatureUnknown13(1)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<Scientific reportsExperimental-theoretical study of laccase as a detoxifier of aflatoxins.PMC9845376Start-UpAward for Excellence in Biomedical Research2103545GRID&apos;5000676598IgniteTechnologies for Smart Bio-industry and AgricultureNext-Generation Supercomputer and FLAGSHIP2020Gabel FMomeni BZaccaria MDawson WRussel Kish DChan BReverberi MNakajima TDomin MDellafiora LGenovese LBonaccorsi di Patti MCCristiglio VfalseExperimental-theoretical study of laccase as a detoxifier of aflatoxins.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<2023-01-01T00:00:00Z2023 Jan2026-05-27T22:37:06.329Z2024-12-03T21:21:34.735ZS-EPMC98453763665016310.1038/s41598-023-27519-1