2022 Student Research Conference:
35th Annual Student Research Conference

Inhibiting SARS-CoV-2: A Computational Approach


Grant M. Freitas
Dr. Bill Miller, Faculty Mentor

The novel SARS-CoV-2 virus impacted the world at the beginning of 2020 through today. The structure of SARS-CoV-2 includes spike proteins on its outer membrane that mediate entry of the virus into human cells by binding to the human ACE2 receptor. The spike protein represents a potential drug target, and this study aims to discover potential drugs that could inhibit the protein-receptor binding. This study utilizes molecular docking to screen a data set of standard-reactivity drugs against the receptor spike protein. Molecular docking produces scoring functions based on an algorithm to predict the binding mode and energy of small molecules to proteins. The results of the docking scores are used to select the top inhibitors for molecular dynamics, which is a computer simulation method for analyzing the movement of biomolecules. The results provide insight for the use of this drug set as a possible treatment for the infection of SARS-CoV-2.

Keywords: SARS-CoV-2, Coronavirus, Molecular docking, Molecular dynamics, Drug design & discovery

Topic(s):Biochemistry and Molecular Biology
Chemistry
Physics

Presentation Type: Asynchronous Virtual Presentation

Session: 3-9
Location: https://flipgrid.com/d54e4a1e
Time: 0:00

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