Abstract
The cytochromes P450 (CYPs) are an important family of enzymes involved in the metabolism of drugs. Prediction of the selectivity of CYP-mediated metabolism will assist in the avoidance of adverse drug reactions. Hybrid quantum mechanical/molecular mechanical (QM/MM) methods enable modelling of the complex chemistry that takes place at the active site of these enzymes, to a high degree of accuracy, while including effects of the protein environment. QM/MM methods have contributed significantly to understanding of CYPs at the molecular level, providing information that both complements and adds to experimental findings. In this chapter some current methods used in CYP metabolism prediction will be summarized, followed by some recent QM/MM studies of CYPs, and a discussion of the potential of these methods to contribute to drug development.
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