Article
Molecular determinants of xenobiotic metabolism: QM/MM simulation of the conversion of 1-chloro-2,4-dinitrobenzene catalyzed by M1-1 glutathione S-transferase.
Biochemistry - 29 May 2007
Bowman Anna L, Ridder Lars, Rietjens Ivonne M C M, Vervoort Jacques, Mulholland Adrian J
Abstract excerpt
Modeling methods allow the identification and analysis of determinants of reactivity and specificity in enzymes. The reaction between glutathione and 1-chloro-2,4-dinitrobenzene (CDNB) is widely used as a standard activity assay for glutathione S-transferases (GSTs). It is important to understand the causes of differences between catalytic GST isoenzymes and the effects of mutations and genetic polymorphisms....
Topics
- Animals
- Catalysis
- Computer Simulation
- Dinitrochlorobenzene
- Glutathione Transferase
- Models, Molecular
- Mutation
- Rats
- Xenobiotics