Design and synthesis of HIV-1 protease inhibitors incorporating oxazolidinones as P2/P2' ligands in pseudosymmetric dipeptide isosteres

J Med Chem. 2007 Sep 6;50(18):4316-28. doi: 10.1021/jm070284z. Epub 2007 Aug 16.

Abstract

A series of novel HIV-1 protease inhibitors based on two pseudosymmetric dipeptide isosteres have been synthesized and evaluated. The inhibitors were designed by incorporating N-phenyloxazolidinone-5-carboxamides into the hydroxyethylene and (hydroxyethyl)hydrazine dipeptide isosteres as P2 and P2' ligands. Compounds with (S)-phenyloxazolidinones attached at a position proximal to the central hydroxyl group showed low nM inhibitory activities against wild-type HIV-1 protease. Selected compounds were further evaluated for their inhibitory activities against a panel of multidrug-resistant protease variants and for their antiviral potencies in MT-4 cells. The crystal structures of lopinavir (LPV) and two new inhibitors containing phenyloxazolidinone-based ligands in complex with wild-type HIV-1 protease have been determined. A comparison of the inhibitor-protease structures with the LPV-protease structure provides valuable insight into the binding mode of the new inhibitors to the protease enzyme. Based on the crystal structures and knowledge of structure-activity relationships, new inhibitors can be designed with enhanced enzyme inhibitory and antiviral potencies.

Publication types

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

MeSH terms

  • Cell Line
  • Dipeptides / chemistry*
  • Drug Design
  • Drug Resistance, Multiple, Viral
  • HIV Protease / chemistry
  • HIV Protease / genetics
  • HIV Protease / metabolism*
  • HIV Protease Inhibitors / chemical synthesis*
  • HIV Protease Inhibitors / chemistry
  • HIV Protease Inhibitors / pharmacology
  • HIV-1 / drug effects*
  • HIV-1 / enzymology
  • Humans
  • Ligands
  • Lopinavir
  • Models, Molecular
  • Molecular Structure
  • Oxazolidinones / chemical synthesis*
  • Oxazolidinones / chemistry
  • Oxazolidinones / pharmacology
  • Pyrimidinones / chemistry
  • Stereoisomerism
  • Structure-Activity Relationship

Substances

  • Dipeptides
  • HIV Protease Inhibitors
  • Ligands
  • Oxazolidinones
  • Pyrimidinones
  • Lopinavir
  • HIV Protease