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

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.