Cytochrome P450 3A4 (CYP3A4) is a phase 1 metabolism
enzyme which is responsible for the metabolism of about 30-
40% drug in the market. This CYP3A4 is the most abundant
CYP450 expressed in human body and also the one who is
responsible for the biotransformation of most drugs. The
competitive inhibition of curcumin (a yellow bioactive pigment
discovered in Curcuma sp.) towards human CYP3A4 indicates
that curcumin can be a substrate for the enzyme. In this study,
in silico approaches employing molecular docking and interaction
fingerprinting were used to predict the binding mode and the site
of metabolism (SOM) of curcumin. Together with the SOMs
retrieved previously and the list of possible reactions catalyzed
by CYP3A4, the docking and fingerprinting results indicate that
the most probable metabolite of curcumin metabolism by human
CYP3A4 is an oxidative metabolite 1-(3,4-dihydroxyphenyl)-5-
hydroxy-7-(4-hydroxy-3-methoxy-phenyl)hepta-1,4,6-trien-3-
one.
