New antitumoral acetogenin 'Guanacone type' derivatives: isolation and bioactivity. Molecular dynamics simulation of diacetyl-guanacone

  • Bioorg Med Chem. 2007 Jul 1;15(13):4369-81. doi: 10.1016/j.bmc.2007.04.039.
Isabel Barrachina  1 ,  Inmaculada Royo ,  Héctor A Baldoni ,  Nadia Chahboune ,  Fernando Suvire ,  Nuria DePedro ,  M Carmen Zafra-Polo ,  Almudena Bermejo ,  Noureddine El Aouad ,  Nuria Cabedo ,  Jairo Saez ,  José R Tormo ,  Ricardo D Enriz ,  Diego Cortes
Affiliations
  • 1. Departamento de Farmacología, Facultad de Farmacia, Universidad de Valencia, 46100 Burjassot, Valencia, Spain.
PMID: 17482824 DOI: 10.1016/j.bmc.2007.04.039
Abstract

We describe herein the isolation and semisynthesis of four acetogenin derivatives (1-4) as well as their ability to inhibit the mitochondrial respiratory chain and several tumor cell lines. In addition, four nanoseconds (ns) of MD simulation of compound 4, in a fully hydrated POPC bilayer, is reported.