{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Zaccaria M"],"funding":["Richard and Susan Smith Family Foundation","MaX European Centre of Excellence","Directorate for Engineering","Boston College","Ministry of Education, Culture, Sports, Science and Technology","Centre National de la Recherche Scientifique","Office of the Vice Provost for Research, Boston College","Bio-oriented Technology Research Advancement Institution"],"pagination":["860"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9845376"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["13(1)"],"pubmed_abstract":["We investigate laccase-mediated detoxification of aflatoxins, fungal carcinogenic food contaminants. Our experimental comparison between two aflatoxins with similar structures (AFB<sub>1</sub> and AFG<sub>2</sub>) 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<sub>1</sub> is more challenging to degrade, to the point of complete degradation stalling; (2) AFG<"],"journal":["Scientific reports"],"pubmed_title":["Experimental-theoretical study of laccase as a detoxifier of aflatoxins."],"pmcid":["PMC9845376"],"funding_grant_id":["Start-Up","Award for Excellence in Biomedical Research","2103545","GRID&apos;5000","676598","Ignite","Technologies for Smart Bio-industry and Agriculture","Next-Generation Supercomputer and FLAGSHIP2020"],"pubmed_authors":["Gabel F","Momeni B","Zaccaria M","Dawson W","Russel Kish D","Chan B","Reverberi M","Nakajima T","Domin M","Dellafiora L","Genovese L","Bonaccorsi di Patti MC","Cristiglio V"],"additional_accession":[]},"is_claimable":false,"name":"Experimental-theoretical study of laccase as a detoxifier of aflatoxins.","description":"We investigate laccase-mediated detoxification of aflatoxins, fungal carcinogenic food contaminants. Our experimental comparison between two aflatoxins with similar structures (AFB<sub>1</sub> and AFG<sub>2</sub>) 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<sub>1</sub> is more challenging to degrade, to the point of complete degradation stalling; (2) AFG<","dates":{"release":"2023-01-01T00:00:00Z","publication":"2023 Jan","modification":"2026-05-27T22:37:06.329Z","creation":"2024-12-03T21:21:34.735Z"},"accession":"S-EPMC9845376","cross_references":{"pubmed":["36650163"],"doi":["10.1038/s41598-023-27519-1"]}}