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
Topic(s):Chemistry
Biology
Computer Science
Presentation Type: Oral Paper
Session: 203-5
Location: MG 1096
Time: 10:30