2017 Student Research Conference:
30th Annual Student Research Conference

Computational Analysis of the Dynamics and Inhibition of APOBEC3B
Emily M. Leddin
Dr. Bill R. Miller, Faculty Mentor

Apolipoprotein B mRNA editing catalytic subunit 3B, or APOBEC3B, is a protein recently linked to breast cancer and HIV-1. Human populations with an APOBEC3B deletion have been found to have lower occurrences of both conditions. APOBEC overexpression is also linked to different cancers. Using the molecular dynamics software suite AMBER, the crystal structure of APOBEC3B is simulated in silico. Simulations demonstrate that the protein is stable, as expected. These simulations provide a basis of comparison for attempted inhibition of APOBEC3B, and are the first study to characterize the dynamics of this important protein. Using computational modeling, many potential inhibitors can be screened quickly and cheaply. Designing an inhibitor for the protein could lead to a medicinal treatment discovery for breast cancer and HIV-1. Once docked, the movement and inhibition will be simulated. Known cytidine deaminase inhibitors, and two inhibitors for APOBEC3G, are among those to be docked using PyRx software.

Keywords: Biochemistry, Computational Chemistry, Chemistry, Biology, Enzymes, Docking, Molecular Dynamics, Free Energy

Topic(s):Chemistry
Biology

Presentation Type: Oral Paper

Session: 103-3
Location: MG 1096
Time: 8:30

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