The public, regulatory agencies, and the scientific community are increasingly concerned over the widespread presence in natural and drinking water of such emerging contaminants as endocrine disruptors, pharmaceuticals, and disinfection byproducts. The greatest challenge for the removal of these contaminants arises from the fact that they often remain biologically effective at very low concentrations, and it thus becomes economically prohibitive to remove them to their respective safety levels via conventional physicochemical and biological treatment processes. More specific and efficient means for their removal must therefore be developed. We have recently examined the potential use of reactions catalyzed by horseradish peroxidase (HRP) to remove estrogenic phenolic chemicals, an important class of endocrine disruptors. We developed quantitative structure activity relationships (QSARs) to quantify how such reactions are impacted by substrate/enzyme binding conformations using molecular simulations. We are currently using these QSARs as a tool to design and screen potential proteomic modifications of HRP to enhance its reactivity towards the most problematic estrogenic chemicals.

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