Applications of theoretical chemistry in the prediction of metabolism

Abstract

Metabolism is important in both the bioactivation and detoxication of a wide variety of xenobiotic materials, including drugs, pesticides, carcinogens, and pollutants. While the biotransformation of these chemicals is carried out by a relatively small group of enzymes which catalyse oxidation, reduction, hydrolysis, and conjugation, much remains to be learned about unifying chemical concepts which can be used to rationalize known reactions and predict the course of metabolism of new chemicals. Toward this end, we describe here some investigations with polycyclic hydrocarbons, alkyl and vinyl halides, and polyhalogenated biphenyls, three classes of potentially dangerous materials present in the environment and of interest to pharmacologists and toxicologists. These studies were presented at the Fall 1982 joint meeting of the Society of Toxicology and American Society for Pharmacology and Experimental Therapeutics (Louisville) in a symposium entitled ‘Theoretical Chemistry in Predicting Drug Metabolism’.