2021 Student Research Conference:
34th Annual Student Research Conference

Computational Investigation of Polyphenols as Inhibitors to the Aggregation of Amyloid β in Alzheimer’s Disease


Alexandra P. Platt
Dr. Bill R. Miller, Faculty Mentor

Alzheimer’s Disease (AD) is a degenerative disorder that affects memory retention and damages the brain. AD is the most common form of dementia and a leading cause of death in the United States. One of the main factors in the development of AD is the formation of plaques in the brain, thought to be made of Amyloid β (Aβ), a protein made of 42 residues that gather in peptides and form aggregates. Aβ aggregates in the brain are stabilized by intermolecular interactions between the individual peptides. Polyphenols are potential inhibitors to this protein aggregation. We use computational methods, such as molecular docking and classical molecular dynamics, to model interactions between Aβ and these polyphenols. This study examines residues 1-16 of Aβ, looking into the structural changes of the model and the binding affinity of each potential inhibitor to this region of the protein structure.

Keywords: Amyloid Beta, Alzheimer's Disease, Computational Chemistry, Moleular Dynamics, Free Energy Calculations, Drug Discovery

Topic(s):Chemistry
Biochemistry and Molecular Biology

Presentation Type: Asynchronous Virtual Oral Presentation

Session: 3-10
Location: https://flipgrid.com/f86d186b
Time: 0:00

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