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Aniline-Based Inhibitors of Influenza H1N1 Virus Acting on Hemagglutinin-Mediated Fusion.

Rosana LeivaMarta Barniol-XicotaSandra CodonyTiziana GinexEvelien VanderlindenMarta MontesMichael CaffreyFrancisco Javier LuqueLieve NaesensSantiago Vázquez
Published in: Journal of medicinal chemistry (2017)
Two series of easily accessible anilines were identified as inhibitors of influenza A virus subtype H1N1, and extensive chemical synthesis and analysis of the structure-activity relationship were performed. The compounds were shown to interfere with low pH-induced membrane fusion mediated by the H1 and H5 (group 1) hemagglutinin (HA) subtypes. A combination of virus resistance, HA interaction, and molecular dynamics simulation studies elucidated the binding site of these aniline-based influenza fusion inhibitors, which significantly overlaps with the pocket occupied by some H3 HA-specific inhibitors, indicating the high relevance of this cavity for drug design.
Keyphrases
  • molecular dynamics simulations
  • disease virus
  • emergency department
  • molecular docking
  • oxidative stress
  • drug induced
  • diabetic rats