Computational chemistry in biotransformational and toxicological research

Conclusion

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.