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 important to HIV replication. Finding a compound that can prevent HIV replication by binding with Vif could present new opportunities in the treatment of HIV. Computational docking software was utilized to virtually screen over 4.5 million potential inhibitors. The best 142 compounds were simulated for 50 nanoseconds using molecular dynamics, and the top 8 compounds as well as 4 potential inhibitors were simulated for a minimum of 500 nanoseconds in triplicate. Binding energies of the compounds and data that characterize the movement, stability, and hydrogen bonding interactions of Vif in the presence of each compound were obtained and have been used to determine whether each compound is an effective inhibitor. The compounds that interact well with Vif have the potential to be developed into effective new HIV treatments.

Keywords: hiv, vif, docking, molecular dynamics, drug design

Topic(s):Biochemistry and Molecular Biology
Chemistry

Presentation Type: Oral Presentation

Session: TBA
Location: TBA
Time: TBA