2019 Student Research Conference:
32nd Annual Student Research Conference

Zika Virus NS2B-NS3 Protease: A Computational Drug Design Study


Matthew F. MacAinsh
Dr. Bill Miller, Faculty Mentor

The Zika virus (ZIKV) is a viral infection transmitted to humans through mosquitoes and currently has no known cure despite reported cases continuing to rise. Researchers have identified the structure for the NS2B-NS3 protease which is used by ZIKV for replication, and is therefore a potential target for drug inhibition studies. This study does this by using well established computational methods of drug design in which a database of drug-like molecules, ~15 million, is docked to the protease and promising results are further analyzed using molecular dynamics simulations. We hope to find structural motifs of molecules that bind well to the protease in an attempt to find a novel inhibitor that could could lead to new drugs to treat ZIKV patients.

 

Keywords: drug design, computational chemistry, zika virus, molecular dynamics, inhibitor

Topic(s):Chemistry
Biochemistry and Molecular Biology

Presentation Type: Oral Paper

Session: 211-3
Location: MC 212
Time: 10:45

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