2021 Student Research Conference:
34th 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 150 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.  Initial data has shown several molecules that could inhibit APOBEC3B function. Further simulations and structural modifications will be performed to ensure that inhibitors as competitive as possible are identified as potential treatment options. 

 

Keywords: APOBEC3B, Molecular Dynamics, Cancer, Computational

Topic(s):Chemistry
Biochemistry and Molecular Biology

Presentation Type: Asynchronous Virtual Oral Presentation

Session: 3-23
Location: https://flipgrid.com/f86d186b
Time: 0:00

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