2022 Student Research Conference:
35th Annual Student Research Conference

Novel Inhibitors of HIV Viral Infectivity Factor using Computational Design and Analysis

Peyton G. Williams* and Ainsley P. LaMore
Dr. Bill R. Miller, Faculty Mentor

Human Immunodeficiency Virus (HIV) is equipped with a protein known as Viral Infectivity Factor (VIF), which complexes with Cullin-5 and Elongin C & B to polyubiquinate APOBEC3G, a cytidine deaminase that defends host cells against retroviral infections. Exploration of small molecule Vif inhibitors in silico provides a preliminary assessment for drug design. The use of DOCK6 de novo design allows molecules to be generated from scratch using the target protein’s binding pocket. The potent inhibitors remained in the binding pocket for an entire 100 nanosecond simulation using AMBER16 Molecular Dynamics. Structural analysis and energy calculations were performed, and the results were compared to that of previously simulated ligands from the ZINC database. A successful ligand could be utilized to create a drug scaffold and improved using the standard fragment library of DOCK6. Recovering the immune defense against HIV and other retroviruses is a step closer to eradicating the disease.

Keywords: Computational, Biochemistry, HIV, Drug

Topic(s):Biochemistry and Molecular Biology

Presentation Type: Poster Presentation

Session: 2-19
Location: SUB Activities Room
Time: 3:00

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