2021 Student Research Conference:
34th 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 much of 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 receptor. This study utilizes molecular docking against a data set of FDA-approved drugs to the receptor spike protein. Molecular docking produces scoring functions based on an algorithm to predict the binding mode 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 the system. 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

Topic(s):Biochemistry and Molecular Biology
Chemistry

Presentation Type: Face-to-Face Oral Presentation

Session: 202-3
Location: SUB Activities Room
Time: 11:00

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