Identification of a small molecule HIV-1 inhibitor that targets the capsid hexamer

Bioorg Med Chem Lett. 2016 Feb 1;26(3):824-828. doi: 10.1016/j.bmcl.2015.12.087. Epub 2015 Dec 25.


The HIV-1 CA protein is an attractive therapeutic target for the development of new antivirals. An inter-protomer pocket within the hexamer configuration of the CA, which is a binding site for key host dependency factors, is an especially appealing region for small molecule targeting. Using a field-based pharmacophore derived from an inhibitor known to interact with this region, coupled to biochemical and biological assessment, we have identified a new compound that inhibits HIV-1 infection and that targets the assembled CA hexamer.

Keywords: Antiviral; Computer-aided drug design; Field-based virtual screening; HIV-1 capsid protein; Surface plasmon resonance.

Publication types

  • Research Support, N.I.H., Extramural

MeSH terms

  • Anti-HIV Agents / chemistry*
  • Anti-HIV Agents / metabolism
  • Anti-HIV Agents / pharmacology
  • Binding Sites
  • Capsid Proteins / antagonists & inhibitors*
  • Capsid Proteins / metabolism
  • Cell Line
  • Drug Design
  • HIV-1 / drug effects
  • HIV-1 / metabolism*
  • Humans
  • Inhibitory Concentration 50
  • Molecular Docking Simulation
  • Protein Structure, Quaternary
  • Small Molecule Libraries / chemistry
  • Small Molecule Libraries / metabolism
  • Small Molecule Libraries / pharmacology


  • Anti-HIV Agents
  • Capsid Proteins
  • Small Molecule Libraries