Predicting toxicity: A mechanism of action model of chemical mutagenicity

Guido Sello, Luca Sala, Emilio Benfenati

Research output: Contribution to journalArticle

Abstract

The increasing importance of theoretical studies for predicting toxicology has aroused the interest of many computational chemists. A new approach has been developed, based on studying at the molecular level two potential mechanisms of action that are related to compound mutagenicity. This approach is the first example that considers both the toxicant and the biological target molecules involved in the interaction. Using some calculated descriptors and a simulation of the interaction chemical, compounds can be classified. More important, the approach helps in understanding and explaining both the correct and the incorrect results, and gives a deeper understanding of the toxic mechanisms. The model has been applied to many compounds and the results are compared with experimental results reported for the corresponding Salmonella tests.

Original languageEnglish
Pages (from-to)141-171
Number of pages31
JournalMutation Research - Fundamental and Molecular Mechanisms of Mutagenesis
Volume479
Issue number1-2
DOIs
Publication statusPublished - Aug 8 2001

Keywords

  • Mechanism of action
  • Mutagenicity
  • Theoretical model
  • Toxicity prediction

ASJC Scopus subject areas

  • Health, Toxicology and Mutagenesis
  • Molecular Biology

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