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

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

Affiliation

  • 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.

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