2022 Student Research Conference:
35th Annual Student Research Conference

Computational Chemistry Exploration of Inhibitors for APOBEC3B as a Potential Cancer Treatment


Richard W. Parks
Dr. Bill Miller, Faculty Mentor

Apolipoprotein B mRNA Editing Enzyme 3B (APOBEC3B) is a cytidine deaminase protein responsible for converting cytidine to uracil in single stranded DNA. It is believed to play a non-essential role in the nervous system. Overexpression of APOBEC3B is associated with numerous cancers, as well as HIV. Inhibitors of this protein are currently being researched to identify potential treatments for cancer and HIV. Roughly 5.8 million molecules were analyzed via PyRx docking software. Roughly 200 of the highest scoring molecules have been simulated using AMBER Molecular Dynamics software for 250 nanoseconds to observe their behavior with the active site of the protein. Binding free energies were calculated from the simulations for each potential inhibitor.  The highest scoring molecular structures were used to create 24 novel ligands that were simulated as well. Initial data has shown several molecules that could inhibit APOBEC3B function and have potential as anti-cancer drugs. 

 

Keywords: Computational, Chemistry, Biochemistry, Protein Study, Cancer

Topic(s):Biochemistry and Molecular Biology
Chemistry
Biology

Presentation Type: Oral Presentation

Session: 305-5
Location: MG 2001
Time: 2:15

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