Willie F Harper, William Barr and Wenjing Cheng
This research studied the oxidative polymerization of estradiol using molecular docking and electronic theory. Horseradish peroxidase removes estradiol quickly but it does not react as readily with the dimers. The structural identities of the dimers indicated that the oxidative coupling reactions take place at carbon atoms with high electron density. This research is the first to reach this conclusion. The electrons shift after the coupling reaction, and some carbon atoms actually increase in electron density, even though the reaction is an oxidation. This research adds more momentum to the emerging area of electron density-based modeling for proactive discovery of environmental byproducts.
