32nd Annual Student Research Conference
Computational Drug Design for Inhibition of Zika NS2B-NS3 Protease
Robert D. Campbell
Dr. Bill R. Miller, Faculty Mentor
ZIKA is a devastating disease found primarily in Africa and Southeast Asia. Over the past few years reports have shown outbreaks in the United States, and with no known cure the outcome could cost many lives. The ZIKA virus is a single-stranded RNA flavivirus that relies on the NS2B-NS3 protease to replicate, assemble, and evade host defenses. The active site of the NS2B-NS3 protease contains three amino acids: serine, histidine, and aspartic acid. Using computational chemistry, we will model interactions between this active site and millions of drug-like molecules. In these molecules we are looking for drug scaffoldings that could prove to be good inhibitors of the protease. Currently, we we have completed screening on approximately 20 million molecules using molecular docking, and are now analyzing the most promising ligands. Using molecular dynamics as well as free energy we can better access a molecules binding affinity to the active site. This will, in theory, lead to novel drug design to then treat those affected by ZIKA.
Keywords: Drug, Computational, Biochemistry, ZIKA, Disease, Chemistry , Molecular Dynamics , Modeling
Topic(s):Biochemistry and Molecular Biology
Chemistry
Presentation Type: Oral Paper
Session: 311-1
Location: MC 212
Time: 1:30