At the 2nd Symposium of the Adduct Science Division of the Japanese Society of Toxicology, held at the RIKEN Suzuki Umetaro Memorial Hall on October 25-26, 2024, Lecturer Takeda presented as a nominated symposiast on "Molecular Simulation in Adduct Toxicity Evaluation."

Adducts refer to the state where chemicals form strong covalent bonds with biomolecules (such as proteins, nucleic acids, and lipids) in the body, impacting their functions (adversely in cases of adduct toxicity).

It is often said that substances capable of covalent bonding tend to form nonspecific bindings, but in reality, they possess a certain level of target molecule specificity, likely recognizing targets due to structural features. This presentation discussed the evaluation of adduct toxicity using molecular simulations, typically applied to assess non-covalent chemical-protein interactions, with proteins as the example.