Dr. Marty Perry

Computational Docking Studies of Nitroanisoles with CYP2E1

Research efforts in my lab focus on computational strategies for understanding protein-ligand interactions in important biomedical processes. We employ molecular modeling techniques to discover how substrates bind in protein active sites relying on experimental data to complement our work. Molecular modeling of intermolecular interactions are performed on computer workstations using Sybyl software from Tripos, Inc. Several modules (energy minimization, docking, molecular dynamics simulation, etc.) within the Sybyl environment are utilized.

Our most recent efforts are in collaboration with Dr. Grover Miller in the Biochemistry Department at UAMS. We are currently studying CYP2E1 (P450 or CYP for a particular isoform), a mammalian cytochrome P450 enzyme which oxidizes a structurally diverse class of endogenous and exogenous (xenobiotic) compounds. A majority of studies have focused on the role of CYP2E1 in Phase I metabolism of xenobiotic compounds, e.g. drugs, food additives, and environmental contaminants. Growing evidence also supports an important physiological role for CYP2E1 in gluconeogenesis. CYP2E1 is regulated similarly to enzymes contributing to gluconeogenesis in relation to starvation and diabetes and in fact, recognizes precursors to gluconeogenesis, acetone, acetol (1-hydroxyacetone), and fatty acids as substrates.