Predicting the cytochrome P450 mediated metabolism of xenobiotics

Pharmacogenetics. 1993 Feb;3(1):1-18. doi: 10.1097/00008571-199302000-00001.


The cytochrome P450s play a unique role in the metabolism of xenobiotics. Characteristics which allow a vast number of foreign compounds to be metabolized by a limited number of enzymes include broad substrate specificity and broad regioselectivity. Because of their importance in both the metabolism and toxicity of drugs and environmental contaminants, efforts are being made to use computational methods to predict these biotransformation pathways. This review describes the recent progress towards the prediction of the tertiary structures of the various P450s and the determination of the electronic characteristics of substrates which determine their tendency to be oxidized by the P450s.

Publication types

  • Review

MeSH terms

  • Amino Acid Sequence
  • Animals
  • Apoproteins / metabolism
  • Camphor 5-Monooxygenase
  • Cytochrome P-450 Enzyme System / chemistry
  • Cytochrome P-450 Enzyme System / genetics
  • Cytochrome P-450 Enzyme System / metabolism*
  • Humans
  • Mixed Function Oxygenases / chemistry
  • Mixed Function Oxygenases / genetics
  • Mixed Function Oxygenases / metabolism
  • Models, Molecular
  • Molecular Sequence Data
  • Molecular Structure
  • Sequence Alignment
  • Xenobiotics / metabolism*


  • Apoproteins
  • Xenobiotics
  • Cytochrome P-450 Enzyme System
  • Mixed Function Oxygenases
  • Camphor 5-Monooxygenase