Reaction mechanisms of molecular mutagens in DNA-base adduct formation.
Collaborating institute:
Dr. T. Lu. Department of Chemistry and Chemical Engineering, School of Chemical and Biological Engineering, University of Science and Technology Beijing, Beijing 100083, People's Republic of China.
Project duration: 2012 - 2013
Project description:
Molecular mutagens exert a variety of reaction mechanisms in the induction of carcinogenic and mutagenic disturbances on the DNA. Several of these lesions induce cancer and severe DNA damage, and the reaction mechanisms of these adduct-formations are still unclear. With the use of quantum chemical methods the reaction mechanism of the intercalation of polynuclear mutagens is investigated. The results of these studies aim to give a better understanding of the reactivity of molecular mutagens and aid in the prediction of carcinogenic potential of mutagens using QSAR-based and other predictive methods.
Keywords: Quantum chemistry, reaction chemistry, organic chemistry, catalytic mechanisms.
Project participants: Lu T., Manzetti S.
Publications:
Lu T and Manzetti S. (2014). Wavefunction and reactivity study of benzo[a]pyrene diol epoxide and its enantiomeric forms. Structural Chemistry, 25.5 (2014): 1521-1533.
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