Theoretical quantitative structure–activity relationships of flavone ligands interacting with cytochrome P450 1A1 and 1A2 isozymes Original Research Article

Theoretical descriptors obtained from quantum mechanical calculations on isolated ligands in different media and molecular dynamics simulations of ligand–enzyme complexes have been used to obtain a quantitative rationalization of the inhibition of CYP1A2 and CYP1A2 by three series of flavonoids. Predictive models obtained through one-descriptor QSAR studies and mechanistic explanations have been obtained for recognition and selectivity.