Computational Studies of Polyphenols as a Novel Drug Treatment for Alzheimer's Disease

Christine W. Chen
Dr. Bill R. Miller, Faculty Mentor

Alzheimer’s disease (AD) is a brain degenerative disorder resulting in memory loss and decline of the ability to function independently. It is the most common cause of dementia and a leading cause of death in the U.S. Scientists believe Alzheimer’s occurs due to the buildup of plaques on nerve cells created by the aggregation of Amyloid beta (Aβ) protein fragments, which are considered potential AD drug targets. Using computational chemistry methods, interactions between potential drug molecules and Aβ can be modeled to better understand the development of AD. This project determines the binding interactions between promising polyphenol drug molecules and Aβ using molecular docking, molecular dynamics, and analyzing the structural changes of Aβ in the presence of these polyphenols. Ultimately, this computational research aids in the mechanistic understanding of the protein-drug interactions that promote Aβ disaggregation and the development of a novel drug treatment to combat Alzheimer’s Disease.

Keywords: Alzheimer's Disease, computational chemistry, Amyloid ß, drug discovery, molecular dynamics, free energy calculations, molecular docking, neuroscience

Topic(s):Biochemistry and Molecular Biology
Chemistry
Biology

Presentation Type: Oral Presentation

Session: 306-3
Location: MG 2001
Time: 1:15

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