Computational Drug Discovery of APOBEC3B Inhibitors as a Treatment for Epithelial Cancers

Molly M. Huebner
Dr. Bill R. Miller, Faculty Mentor

Apolipoprotein B mRNA Editing Enzyme 3B (APOBEC3B) is a deaminase enzyme that catalyzes the conversion of the DNA base cytosine to uracil. When overexpressed, APOBEC3B is suggested as a key component in the progression of Hepatitis B and rapid development of cancerous tumors in epithelial cancers. In order to further develop treatments for epithelial cancers and Hepatitis B, an inhibitor of APOBEC3B is being researched utilizing computational methods. About six million molecules were docked, and the resulting scores were used to determine a cutoff. The best molecules from docking are simulated utilizing AMBER Molecular Dynamics (MD) for 250 nanoseconds to observe their behavior within the protein’s active site. Preliminary data are presented that include several promising potential inhibitors of APOBEC3B. Such inhibitors will be modified and analyzed in the future to find a molecule that competitively inhibits APOBEC3B and could be a possible future cancer or Hepatitis B drug.

Keywords: Cancer, Proteins, Molecular Dynamics

Topic(s):Biochemistry and Molecular Biology
Chemistry
Biology

Presentation Type: Oral Presentation

Session: TBA
Location: TBA
Time: TBA