Fig. 1

Simulated interactions of β-naphthoflavone with CYP1A2, CYP1A1 and CYP3A4. Placements of β-naphthoflavone for the 7,8- (A) and 6,7-oxidations (B) on CYP1A2 Template, for the 7,8- (C and D) and 5,6-oxidations (E) on CYP1A1 Template, and for the 7,8- (F), 5,6- (G) and 9-oxidations (H) on CYP3A4 Template are shown as cylindrical shapes of 3D-structures for the pro-metabolized molecules and stick shapes of 3D-structures for trigger-molecules. In the right-side of each placement, 90°-rotated structures are indicated in Width-gauge. A 2D-structure of β-naphthoflavone is also shown with parts of position numbers. Functional and non-functional placements are indicated with dark- and grey-colored titles. Dark arrows indicate the possible causes of defects