Pharmacy World and Science

, Volume 15, Issue 2, pp 86–88 | Cite as

Computational chemistry in biotransformational and toxicological research

Mechanisms of oxidation by and active site structure of cytochromes P-450
  • Luc M. H. Koymans
Doctoral Theses


In conclusion, our studies have shown that computational chemistry techniques are very useful to elucidate mechanisms for the oxidation of substrates by cytochromes P-450 and to gain insight into the active site structures of these enzymes. In a similar way, these techniques may be employed in other fields concerning biotransformational and toxicological research and can thereby reduce the use of experimental animals. When compared toin vivo andin vitro approaches, thein computro approach might be of great use in biotransformational and toxicological research.


Acetanilides Biotransformation Computer graphics Cytochrome P-450 Isoenzymes Molecular structure Oxidation 


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Copyright information

© Periodicals Service Company 1993

Authors and Affiliations

  • Luc M. H. Koymans
    • 1
  1. 1.Free UniversityAmsterdam

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