Ligand-protein docking studies of potential HIV-1 drug compounds using the algorithm FlexX

Anal Bioanal Chem. 2010 Apr;396(7):2559-63. doi: 10.1007/s00216-010-3498-x. Epub 2010 Feb 18.

Abstract

Four compounds are docked to a pentameric bundle representing the transmembrane part of the Vpu protein from HIV-1. Employing the docking algorithm FlexX, their free energy of binding is estimated leading to the conclusion that potential drug candidates need to form H-bonds either with neighbouring or with n + 2 helices at the site of the serines within the bundle.

MeSH terms

  • Algorithms*
  • Binding Sites
  • Computer Simulation
  • Drug Design
  • HIV-1 / chemistry*
  • Ligands
  • Models, Chemical*
  • Models, Molecular*
  • Protein Binding
  • Protein Interaction Mapping / methods*
  • Software*
  • Viral Proteins / chemistry*

Substances

  • Ligands
  • Viral Proteins