Five new benzofurocoumarins were synthesized and their biological activity tested. All of them significantly inhibited the proliferation of three human tumor cell lines, which we proposed to be mainly linked with the inhibition of CYP2A6.
The molecular docking results revealed that all of these compounds interact with the ferryl heme of CYP2A6 through an oxygen atom from their scaffold, with the exception of compound 6. This interaction is believed to be irreversible and block the activity of the active site for further reactions. We believe that this
might be one of the main causes that preclude tumor cell proliferation.