Application of Computational Chemistry in the Study of Biologically Reactive Intermediates
The toxicity of most xenobiotics is associated with their enzymatic conversion to toxic metabolites, a process termed bioactivation. Although stable, but toxic, metabolites may be formed, as in the biotransformation of dichloromethane to carbon monoxide, most bioactivation reactions afford electrophilic, reactive intermediates. The reactivity of these intermediates usually prevents their direct observation and characterization. Hence strategies that permit the experimentalist to gain insight into the formation and fate of reactive intermediates is of much value in understanding bioactivation reactions. The objective of this review is to point out the utility of computational chemistry in studying the formation and fate of toxic metabolites.
KeywordsQuantum Chemical Method Allyl Alcohol Methyl Eugenol Molecular Mechanic Method Biotransformation Rate
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