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-<i>epi</i>-DON.

ABSTRACT: Deoxynivalenol (DON) is a trichothecene mycotoxin from Fusarium 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-epi-deoxynivalenol (3-epi-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

SUBMITTER: Lal K 

PROVIDER: S-EPMC12917688 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature