Cottrell College Science Awards - 2015
Towards Developing a Computational Inhibitor Screening, Method for Quinone Reductase
Many chemical reactions take place within a living cell. These reactions are aided by enzymes, molecules that accelerate, or catalyze, chemical reactions. A number of researchers are currently investigating one important class of enzymes called quinone oxireductases (QRs) found within the fluid, or cytosol, that cells contain.
QRs hold out great promise for use in anti-cancer and anti-malarial drug development.
Sudeep Bhattacharyay, assistant professor of chemistry at the University of Wisconsin-Eau Claire, recently received a Cottrell College Science Award (CCSA) from Research Corporation for Science Advancement (RCSA) to develop a reliable computer model for predicting precisely how QRs function and then interact with proteins in a cell.
This is a challenging task since accurate models for these complex systems must incorporate the formalisms of both quantum and classical mechanics. Bhattacharyay’s assumption, initially at least, is that much of the work QRs perform as catalysts gets done in an unusual “ping-pong”-style in which certain molecules bind and unbind QR and the energy changes as the enzyme oscillates through various states.
Bhattacharyay hopes his work one day will provide reliable and faster computational screening for the inhibitors (molecules that can stop the enzyme from functioning) of this very important QR family of enzymes.