2021 Student Research Conference:
34th Annual Student Research Conference

Computational Investigation of Potential Inhibitors for HIV Viral Infectivity Factor


Brock 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, and thus is a potential drug target. 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. In order to improve upon these molecules, de novo methods will be utilized to design new molecules based on structural moieties of the top eight compounds and then analyzed using docking software, molecular dynamics, and binding energy analysis.


Keywords: HIV, VIF, Docking, De novo design, Molecular Dynamics, Drug Design/Discovery

Topic(s):Biochemistry and Molecular Biology

Presentation Type: Asynchronous Virtual Oral Presentation

Session: 3-8
Location: https://flipgrid.com/f86d186b
Time: 0:00

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