37th Annual Student Research Conference
Investigating novel small-molecule inhibitor interaction with SARS-CoV-2 spike protein through molecular docking
Joshua R. Wydra
Dr. Bill R. Miller, Faculty Mentor
The WHO's March 2020 declaration of COVID-19 as a global pandemic signaled the onset of a crisis, with 700 million cases and 7 million deaths reported worldwide. SARS-CoV-2, the virus responsible, primarily causes respiratory illness, especially severe in older individuals and those with underlying health issues. This study employs computational chemistry tools to identify potential drugs targeting the virus's spike protein, crucial for cellular attachment through ACE2. Initially, 7.8 million molecules from the ZINC database underwent molecular docking, yielding the top 100 based on favorable scores. Subsequent molecular dynamics simulations identified ten molecules with promising binding free energy scores, the most potent being -33.9 kcal/mol. Further 100 ns triplicate simulations confirmed their potential. More research is needed to evaluate their pharmacokinetic properties and suitability as spike protein inhibitors. Additionally, exploring recently proposed inhibitors and comparing results to top molecules is warranted.
Keywords: computational, COVID-19, biochemistry
Topic(s):Biochemistry and Molecular Biology
Chemistry
Physics
Presentation Type: Poster Presentation
Session: 3-4
Location: SUB Activities Room
Time: 3:45