{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["11(6)"],"submitter":["Lal K"],"pubmed_abstract":["Deoxynivalenol (DON) is a trichothecene mycotoxin from <i>Fusarium</i> species that contaminates cereal grains, posing health risks. DON binds to site A of the 60S ribosomal subunit in eukaryotes, triggering a ribotoxic stress response. Despite structural similarity, its metabolites, deepoxy-deoxynivalenol (DOM-1) and 3-<i>epi</i>-deoxynivalenol (3-<i>epi</i>-DON), are nontoxic, but the molecular basis of this difference is unclear. This study employed molecular docking, molecular dynamics (MD) simulations, and quantum chemical calculations based on Symmetry-Adapted Perturbation Theory (SAPT) to analyze the interactions of DON and its metabolites with the ribosomal site. Our results reveal that DON adopts a unique binding conformation, enabling strong and stable interactions with an Mg<sup"],"journal":["ACS omega"],"pagination":["9575-9586"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC12917688"],"repository":["biostudies-literature"],"pubmed_title":["Molecular Dynamics and Quantum Chemical Insights into the Molecular Basis of Differential Toxicity of the Mycotoxin Deoxynivalenol (DON) and Its Microbial Derivatives DOM‑1 and 3-&lt;i&gt;epi&lt;/i&gt;-DON."],"pmcid":["PMC12917688"],"pubmed_authors":["Oswald IP","Stigliani JL","Mirey G","Jolibois F","Vignard J","Lal K"],"additional_accession":[]},"is_claimable":false,"name":"Molecular Dynamics and Quantum Chemical Insights into the Molecular Basis of Differential Toxicity of the Mycotoxin Deoxynivalenol (DON) and Its Microbial Derivatives DOM‑1 and 3-&lt;i&gt;epi&lt;/i&gt;-DON.","description":"Deoxynivalenol (DON) is a trichothecene mycotoxin from <i>Fusarium</i> species that contaminates cereal grains, posing health risks. DON binds to site A of the 60S ribosomal subunit in eukaryotes, triggering a ribotoxic stress response. Despite structural similarity, its metabolites, deepoxy-deoxynivalenol (DOM-1) and 3-<i>epi</i>-deoxynivalenol (3-<i>epi</i>-DON), are nontoxic, but the molecular basis of this difference is unclear. This study employed molecular docking, molecular dynamics (MD) simulations, and quantum chemical calculations based on Symmetry-Adapted Perturbation Theory (SAPT) to analyze the interactions of DON and its metabolites with the ribosomal site. Our results reveal that DON adopts a unique binding conformation, enabling strong and stable interactions with an Mg<sup","dates":{"release":"2026-01-01T00:00:00Z","publication":"2026 Feb","modification":"2026-07-16T17:59:16.553Z","creation":"2026-07-09T11:10:20.238Z"},"accession":"S-EPMC12917688","cross_references":{"pubmed":["41726731"],"doi":["10.1021/acsomega.5c09756"]}}