Specific targeting highly conserved residues in the HIV-1 reverse transcriptase primer grip region. Design, synthesis, and biological evaluation of novel, potent, and broad spectrum NNRTIs with antiviral activity

J Med Chem. 2005 Nov 17;48(23):7153-65. doi: 10.1021/jm050257d.

Abstract

Pyrrolobenzoxazepinones (PBOs) represent a new class of human immunodeficiency virus type 1 (HIV-1) nonnucleoside reverse transcriptase (RT) inhibitors (NNRTIs) whose prototype is 5. Molecular modeling studies based on the X-ray structures of HIV-1 RT prompted the synthesis of novel analogues which were tested as anti-HIV agents. The PBO derivatives specifically designed to target the highly conserved amino acid residues within the beta12-beta13 hairpin, namely primer grip, proved to be very potent against the most common mutant enzymes, including the highly resistant K103N mutant strain. Structure-activity relationships (SARs) are discussed in terms of a possible interaction with the RT binding site, depending on the nature of the substituents at C-6. Among the pyrrolobenzoxazepines investigated, 15c appeared to be the most promising NNRTI of the series characterized by potent antiviral activity, broad spectrum, and low cytotoxicity. 15c showed synergistic antiviral activity with AZT.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Amino Acid Sequence
  • Animals
  • Anti-HIV Agents / chemical synthesis*
  • Anti-HIV Agents / chemistry
  • Anti-HIV Agents / pharmacology
  • Binding Sites
  • Cells, Cultured
  • Conserved Sequence
  • Drug Design
  • Drug Resistance, Viral
  • Drug Synergism
  • HIV Reverse Transcriptase / chemistry*
  • HIV-1 / drug effects*
  • HIV-1 / genetics
  • Humans
  • Macrophages / drug effects
  • Macrophages / virology
  • Mice
  • Models, Molecular
  • Mutation
  • Oxazepines / chemical synthesis*
  • Oxazepines / chemistry
  • Oxazepines / pharmacology
  • Pyrroles / chemical synthesis*
  • Pyrroles / chemistry
  • Pyrroles / pharmacology
  • Reverse Transcriptase Inhibitors / chemical synthesis*
  • Reverse Transcriptase Inhibitors / chemistry
  • Reverse Transcriptase Inhibitors / pharmacology
  • Stereoisomerism
  • Structure-Activity Relationship
  • Virus Replication / drug effects
  • Zidovudine / pharmacology

Substances

  • Anti-HIV Agents
  • Oxazepines
  • Pyrroles
  • Reverse Transcriptase Inhibitors
  • Zidovudine
  • HIV Reverse Transcriptase