2022 Student Research Conference:
35th Annual Student Research Conference

Computational Investigation of Potential Small Molecule Inhibitors of Zika Virus's NS2B-NS3 Protease


Chanz S. Silkey
Dr. Bill Miller, Faculty Mentor

Zika virus is a prevalent problem, especially in equatorial regions, due to its role in the development of Guillain-Barré syndrome and microcephaly. There are currently no treatments to fight the Zika virus. Therefore there is interest in discovering druggable molecules to treat Zika. One such drug target is Zika’s NS2B-NS3 protease, which is responsible for functionalizing the viral proteome, and evading host defenses. Inhibiting this enzyme could produce profound antiviral effects and for this reason the NS2B-NS3 protease is the drug target for this study.

The structures of potential inhibitors were obtained from the ZINC15 database and docked using Qvina2 to determine the most promising ligands with favorable interactions with the NS2B-NS3 protease active site. The top ligands from these experiments modeled for 100 ns using Molecular Dynamics in Amber16. The binding energy was then assessed. Preliminary results suggest several novel ligands have the potential to outperform previously studied compounds.

 

Keywords: Zika Virus, Drug Discovery, Molecular Dynamics, Antiviral , NS2B-NS3 Protease, Molecular Binding, Pathophysiology , Computational

Topic(s):Biochemistry and Molecular Biology
Chemistry
Physics

Presentation Type: Asynchronous Virtual Presentation

Session: 3-8
Location: https://flipgrid.com/d54e4a1e
Time: 0:00

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