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 fetus abnormalities. 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 chemistry, interactions can be modeled between the active site of this protease and millions of drug-like molecules. In these molecules, drug scaffoldings will be identified that could prove to be competitive inhibitors of the protease. Screening of approximately 20 million molecules using molecular docking has already been completed, and we are now analyzing the most promising ligands using molecular dynamics and free energy calculations. The goal is to find a novel drug that can treat those affected by Zika.

Keywords: Drug, Inhibitors, Disease, Biochemistry, Computaitonal, Diseases, Chemistry, Virus

Topic(s):Biochemistry and Molecular Biology
Chemistry
Biology

Presentation Type: Oral Presentation

Session: TBA
Location: TBA
Time: TBA