Biosimulation of drug metabolism

Fig. 3.3 Representative biotransformations serve as a basis for the development of a biosimulation-based approach. Model substrates for studying drug metabolism in the model eukaryote Saccharomyces cerevisiae ethyl acetoacetate (1), ethyl 4-chloro-acetoacetate (2) and ethyl 4,4,4-trifluoro-acetoacetate (3).

As was shown experimentally, micro-metabolites that are capable of acting as enzyme inhibitors may greatly affect product distribution. A biosimulation model can considerably assist drug approval by identifying physiological effects of drug metabolites too dilute in mammalian systems to be detected analytically. These results also show that the prediction of approximate product distribution requires implementation of a much more complex metabolic network, which is currently being done. 

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