Computational models for cytochrome P450: a predictive electronic model for aromatic oxidation and hydrogen atom abstraction.

@article{Jones2002ComputationalMF,
  title={Computational models for cytochrome P450: a predictive electronic model for aromatic oxidation and hydrogen atom abstraction.},
  author={Jeffrey P. Jones and Michael M. Mysinger and Kenneth Ray Korzekwa},
  journal={Drug metabolism and disposition: the biological fate of chemicals},
  year={2002},
  volume={30 1},
  pages={7-12}
}
Experimental observations suggest that electronic characteristics play a role in the rates of substrate oxidation for cytochrome P450 enzymes. For example, the tendency for oxidation of a certain functional group generally follows the relative stability of the radicals that are formed (e.g., N-dealkylation > O-dealkylation > 2 degrees carbon oxidation > 1 degree carbon oxidation). In addition, results show that useful correlations between the rates of product formation can be developed using… CONTINUE READING

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