Theoretical Studies of the Effect of Selenium on Biochemical Signaling

Old Dominion University Research Foundation, Norfolk VA

Investigators

Abstract

This award in the Inorganic, Bioinorganic and Organometallic Chemistry program supports investigations by Professor Craig A. Bayse at Old Dominion University to study the role of selenium in biochemical signaling processes. Selenium is an important trace nutrient due to its antioxidant properties. The use of selenium is limited by its potential disruption of normal biochemical signaling pathways, especially zinc-mediated transcription and repair. This project uses molecular modeling to determine the mechanisms of both the beneficial (redox scavenging) and harmful (disruption of zinc signaling) effects of selenium. These systems present an important computational challenge due to the involvement of solvent in aqueous-phase proton transfer reactions. Professor Bayse and co-workers are implementing a computational technique for solvent-assisted proton exchange (SAPE) which allows for realistic modeling of proton transfer through an aqueous medium. This project will lead to deeper insight into the bioinorganic foundation of the redox pathways that govern signal transduction. The computational models also provide a molecular view on how aqueous phase reactions work, and thereby will generate results applicable beyond selenium chemistry. The long term broader impacts of this award relate to the potential role selenium may have in the prevention of cancer and cardiovascular disease; the results in the long term may guide the development of chemotherapeutic agents. The educational broader impacts of this award include outreach to groups underrepresented in the sciences through both large-scale events co-sponsored with student organizations at ODU and one-on-one mentoring of high school students. Training of graduate and undergraduate researchers is also an integral part of this project.