A multivariate model of chemical carcinogenesis

In this work we have investigated electronic parameters that characterize the action of carcinogens, i.e descriptors such as electron affinity, Δ(HOMO−LUMO), dipole moments, electrostatic attraction, formation heat ( H f) and permeability of the cellular membrane (c Log P) for selected compounds. Th...

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Bibliographic Details
Published inJournal of molecular structure. Theochem Vol. 719; no. 1; pp. 129 - 135
Main Authors Leão, M.B.C., Pavão, A.C., Espinoza, V.A.A., Taft, C.A., Bulnes, E.P.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 14.04.2005
Subjects
Carcinogenesis
Multivariate
PCA
Multivariate
Carcinogenesis
PCA
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Summary:In this work we have investigated electronic parameters that characterize the action of carcinogens, i.e descriptors such as electron affinity, Δ(HOMO−LUMO), dipole moments, electrostatic attraction, formation heat ( H f) and permeability of the cellular membrane (c Log P) for selected compounds. The multivariate analysis allows us to propose a theoretical model that correlates these descriptors with the carcinogenic activity in a series of chemical compounds. The protecting activity of antioxidants was analyzed by considering their competition with the DNA in the electron donation process and formation of chemical bond with the carcinogen.
ISSN:0166-1280
1872-7999
DOI:10.1016/j.theochem.2004.10.090