Characterizing Ligand Interactions in Wild-type and Mutated HIV-1 Proteases

Leyte L. Winfield, Rosalind Gregory-Bass, Jordan Campbell, and Andy Watkins

Volume 5, Issue 1 (August 2014), pp. 2–9

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  author={Leyte L. Winfield and Rosalind Gregory-Bass and Jordan Campbell and Andy Watkins},
  title={Characterizing Ligand Interactions in Wild-type and Mutated HIV-1 Proteases},
  journal={The Journal of Computational Science Education},
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A computational module has been developed in which students examine the binding interactions between indinavir and HIV-1 protease. The project is a component of the Medicinal Chemistry course offered to upper level chemistry, biochemistry, and biology majors. Students work with modeling and informatics tools utilized in drug development research while evaluating wild-type and mutated forms of the HIV-1 protease in complex with the inhibitor indinavir. By quantifying the molecular interactions within protease-inhibitor complexes, students can characterize the structural basis for reduced efficacy of indinavir.