32nd Annual Student Research Conference
Computational Investigation of Potential Inhibitors for HIV Viral Infectivity Factor
Brock T. Boysan
Dr. Bill R. Miller, Faculty Mentor
HIV is a retrovirus affecting over 11 million individuals worldwide. Viral Infectivity Factor (Vif) is an HIV protein which forms a protein complex important to HIV replication. Finding a ligand that can prevent the formation of the complex by binding with Vif could present new opportunities in the treatment of HIV. Computational docking software was used to virtually screen over 4.5 million potential inhibitors from an online molecular database. The most promising 142 compounds were simulated in the binding site of Vif for up to 500 nanoseconds using molecular dynamics. Their binding free energies were calculated to analyze how they interact with Vif. Data on how these compounds interact with Vif will be used to help design novel inhibitors. Additionally, the complex was also simulated to determine how Vif interacts with other proteins in the complex. Data from the complex simulation will be compared with the other simulations to help identify important residues in the formation of the complex.
Keywords: HIV, Vif, docking, molecular dynamics, drug design, drug discovery
Topic(s):Biochemistry and Molecular Biology
Presentation Type: Oral Paper
Session: 311-6
Location: MC 212
Time: 2:45