2021 Student Research Conference:
34th Annual Student Research Conference

Investigation Into Potential Inhibitors for Alpha-Synuclein


Avery T. Evans
Dr. Bill R. Miller, Faculty Mentor

Alpha-synuclein is a protein that is abundant in the human brain. Overexpression of this protein can lead to abnormal protein clumps within the brain known as Lewy bodies. Patients possessing these clumps within their brains have been found to present symptoms similar to that of Parkinson’s disease. Other studies concerning alpha-synuclein have shown that inhibition of its toxic effects has therapeutic values for individuals with Parkinson’s disease.  Due to these facts, it is believed that overexpression of alpha-synuclein has a direct link to Parkinson’s disease. We have investigated potential inhibitors for alpha-synuclein formation computationally. Using PyRx, a docking software, we docked 9 potential inhibitors to an alpha-synuclein aggregate structure in order to obtain docking scores. Based on the docked conformations obtained, we performed molecular dynamics simulations and performed free energy calculations on each of our potential inhibitors to rank their inhibitory activity and potential as a treatment for Parkinson’s Disease. 

 

Keywords: Molecular dynamics, Computational, Alpha synuclein, Parkinson's disease

Topic(s):Chemistry
Biochemistry and Molecular Biology

Presentation Type: Asynchronous Virtual Oral Presentation

Session: 3-7
Location: https://flipgrid.com/f86d186b
Time: 0:00

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