36th Annual Student Research Conference
Computationally Determining Potential Inhibitors of SARS-CoV-2 Spike Protein
Joshua R. Wydra
Dr. Bill R. Miller, Faculty Mentor
COVID-19 is caused by the novel SARS-CoV-2 virus, which contains numerous spike proteins in the outer membrane of the virus that demonstrate the ability to mediate the invasion of human cells through binding to the human ACE2 receptor. Inhibition of the spike protein would effectively prevent SARS-CoV-2 from entering human cells, making it an excellent drug target. As there are no known potent inhibitors of the SARS-CoV-2 spike protein, our study aims to computationally find and test a novel drug that binds selectively to the spike protein and inhibits the ability of the virus to interact with human ACE2. The potential drug pool has been narrowed by using molecular docking followed by molecular dynamics on the top performing compounds to determine the stability and strength of each drug in the protein binding pocket. Our preliminary results are promising as we search for novel COVID-19 treatments.
Keywords: computational, COVID-19, biochemistry
Topic(s):Biochemistry and Molecular Biology
Presentation Type: Oral Presentation
Session: 308-3
Location: MG 1000
Time: 1:45