2021 Student Research Conference:
34th Annual Student Research Conference

Computational Drug Design for Novel Inhibitors of the Zika NS2B-NS3 Protease


Robert D. Campbell
Dr. Bill R. Miller, Faculty Mentor

Zika is a single stranded RNA flavivirus with the most serious disease outcomes being fetal abnormalities in pregnant woman. In order for the Zika virion to mature into its infective virus state it relies on the NS2B-NS3 protease to remove its capsid. The active site of the NS2B-NS3 protease contains three catalytic amino acids: serine, histidine, and aspartic acid. Using computational models, interactions can be analyzed between the active site of this protease and millions of drug-like molecules. In these molecules, drug scaffoldings will be identified from those that competitively inhibit the protease most effectively. Screening of approximately 20 million molecules using molecular docking has already been completed. Analysis of the most promising ligands using free energy calculations will further quantify their efficacy. The goal is to identify a novel drug that could treat those affected by Zika.

Keywords: Biochemistry, Immunology, Chemistry, Virology, Biology, Computational Design, Molecular Science, Drug Design

Topic(s):Biochemistry and Molecular Biology
Chemistry
Biology

Presentation Type: Face-to-Face Oral Presentation

Session: 102-1
Location: SUB Activities Room
Time: 8:30

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