Automatic extraction of structural alerts for predicting chromosome aberrations of organic compounds

Antioxidant and Pro-Oxidant Effects of Polyphenolic Compounds and Structure-Activity Relationship Evidence

“…Physical or chemical agents capable of inducing these mechanisms are called clastogens (Bender et al, 1974;Galloway, 1994;Ishidate et al, 1988). The clastogen prediction, starting from a structural analysis, has been postulated by Estrada et al (2006). These authors developed a quantitative structure-activity relationship (QSAR) model that allows the prediction of clastogens.…”

“…These authors developed a quantitative structure-activity relationship (QSAR) model that allows the prediction of clastogens. They identified that one of the structural alerts which characterized clastogenic activity was the diphenylpyran group present in flavonoids (Estrada & Molina, 2006). These methodologies are going to be useful tools for the research and characterization of bioactive compounds, especially polyphenols, which can be used as functional foods, nutraceuticals or drugs.…”

“…This procedure consists in transforming a QSPR or QSAR model into a bond additive scheme in which a property can be calculated as the sum of bond contributions for a molecule. Readers interested in learning more about the procedure for calculating work can be found in (Estrada & Molina, 2006). Yordi et al (2011) calculated the bond contribution to the clastogenic activity of compounds with reported pro-oxidant activity.…”

“…This approach also allows formulating structural alert rules for chromosome aberration of organic compounds (Estrada & Molina, 2006). CA (clastogenic activity) are DNA changes generated by different repair mechanisms of DNA double strand breaks, which are microscopically visible.…”

“…This fact determines that these are not general models, which could be used to predict the biological activity of heterogeneous series of compounds. Approaches such as quantitative structure-activity relationships (QSAR) and molecular modeling are integrated with the study of complex networks to understand drug binding to human serum albumin (HSA) (Estrada & Molina, 2006). A topological substructural molecular design approach also has been used to formulate structural rules for binding of substrates of P-glycoprotein (P-gp).…”