2022 Student Research Conference:
35th Annual Student Research Conference

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


Dominic A. Caputa
Dr. Bill Miller, Faculty Mentor

Cancer is a leading cause of death for humans everywhere and is an extremely difficult disease to treat. APOBEC3B is a naturally occurring, non-essential, enzyme in humans and is understood to exacerbate or even generate many cancers with its cytosine deaminase function. This protein catalyzes the transition of a cytosine base to a uracil in single stranded DNA. This can lead to several tumorous cancers including breast, colon and liver cancer. One way to prevent this enzymatic activity is to create a competitive inhibitor to prevent the binding of cytosine to the active site of APOBEC3B. This project has screened millions of ligands through computational methods such as molecular dynamics and binding free energy calculations to simulate the ligand and compiled a list of the best performing ligands in this study. Using these well-performing ligands, we can provide potential drug candidates or a chemical scaffold for future developers.

Keywords: Drug Discovery, Biochemistry, Medicine

Topic(s):Biochemistry and Molecular Biology
Chemistry

Presentation Type: Oral Presentation

Session: 105-3
Location: MG 2001
Time: 9:00

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