Modeling complexes of substrates with cytochrome P450 2C9

Abstract

Complexes of 16 substrates with 2C9 isoform of Cytochrome P450 complex taken from the PDB database have been modeled using 3D-QSAR algorithm CiS. The arrangement of substrate molecules and the orientation of their reaction centers with respect to the heme in modeled complexes have been analyzed. The orientation of substrate molecules in the model complexes explains the experimentally observed metabolic reactions. The results show that the CiS algorithm is capable of predicting the metabolic pathways of the modeled complexes.