CYP2E1 is a cytochrome P450 that participates in the oxidative metabolism of xenobiotic substances such as steroids, drugs, mutagens, and carcinogens. Computational docking of nitroanisoles and the oxidative products in CYP2E1 (3E4E structure from the RCSB Protein Data Bank) were conducted using Sybyl7.2 from Tripos, Inc. to examine enzyme-ligand interactions. Docking methods used included Surflex-Dock2.0 and molecular dynamics simulations. Surflex docking placed the ligand in a predetermined area in the most likely position relative to the heme. Molecular dynamics simulated the movement of ligands through the channel to the heme. Results support the theory of multiple binding sites as well as multiple-ligand binding in each site.

Computational docking simulations of nitroanisoles with CYP2E1

239th National Meeting (2010)

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