Computational Modeling of Estrogen Metabolism

Youcef Derbal


Enzymatic Reaction Kinetics, Metabolism, Computational Modeling


Oxidative estrogen metabolites have been implicated in the development of breast cancer. An assessment of breast cancer risk due to varying patterns of lifetime estrogen exposure and genetic variations depends on the ability to estimate the concentration dynamics of oxidative metabolites. This requires modeling the system of metabolic reactions implicated in the formation of DNA adducts that are linked to mutagenesis and cancer. The proposed computational model of metabolism relies on a first order approximation of reaction kinetics combined with an experimentally driven estimation of its parameters. The performance of the model is satisfactory in the sense that it replicates the experimentally known profiles of metabolite concentrations. However, the prediction capacity of the model would greatly benefit from the inclusion of new experimental data as they become available.

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