36th Annual Student Research Conference
Computational search and analysis of potential inhibitors of SARS-CoV-2 by molecular docking and molecular dynamics
Ainsley P. LaMore
Dr. Bill R. Miller, Faculty Mentor
On March 11, 2020, the World Health Organization (WHO) declared COVID-19 a global pandemic. COVID-19 is caused by a coronavirus called SARS-CoV-2, which contains proteins on its surface, Spike proteins, that attach to human cells through the angiotensin-converting enzyme 2 (ACE2). Their large role in transmission and prominence in solely coronaviruses make them an ideal drug target. The ZINC online molecular database provided 7.8 million molecules as a starting list of potential drugs for this project. These molecules were initially screened using molecular docking and the top-ranking compounds were further modeled with a technique called molecular dynamics. Binding affinities were calculated for each molecule to assess their potential as COVID-19 drugs. From the 7.8 million molecules obtained from the ZINC online molecular database, three molecules have been found to show exceptional inhibitory promise in ceasing the function of the spike protein in SARS-CoV-2.
Keywords: Computational, Drug discovery, COVID-19, Biochemistry
Topic(s):Biochemistry and Molecular Biology
Chemistry
Presentation Type: Oral Presentation
Session: 208-1
Location: MG 1000
Time: 10:15