2017 Student Research Conference:
30th Annual Student Research Conference

Computational Investigation of Amyloid Beta Aggregation Inhibitors in Alzheimer's Disease

Stephen P. Plassmeyer
Dr. Bill R. Miller, Faculty Mentor

The aggregation of amyloid b peptide in the brain forms plaques which are a principle determinant  for diagnosing Alzheimer’s Disease (AD). One potential therapeutic mechanism for treating AD targets aggregation by destabilizing and preventing the formation of amyloid b fibrils. Recent in vitro experimental data suggests a class of biflavanoid molecules are effective at inhibiting aggregation. The recent publication of structural data for amyloid b fibrils presents the opportunity to model these drugs and their interactions with amyloid b peptides. Molecular Dynamics (MD) is a computer-based method for simulating time-course molecular interactions based on Newtonian physics. Using MD, amyloid b peptides are simulated under biological conditions and in the presence of the biflavanoid inhibitors in order to characterize key protein-drug interactions. Comparison of these computational calculations with experimental data on these drug molecules provides insight into potential modifications for improving the effectives of these drug molecules for treating AD.

Keywords: Amyloid Beta, Alzheimer's Disease, Molecular Pharmacology, Computational Chemistry

Computer Science

Presentation Type: Oral Paper

Session: 203-5
Location: MG 1096
Time: 10:30

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