New antitumoral acetogenin ‘Guanacone type’ derivatives: Isolation and bioactivity. Molecular dynamics simulation of diacetyl-guanacone

I. BARRACHINA, I. ROYO, H.A. BALDONI, N.CHAHBOUNE, F. SUVIRE, N. DEPEDRO, M.C. ZAFRA-POLO, A. BERMEJO, N. EL AOUAD, N. CABEDO, J. SAEZ, J.R. TORMO, R.D. ENRIZ, D. CORTES

BIOORGANIC & MEDICINAL CHEMISTRY.

Elsevier

Lugar: Amsterdam; Año: 2007 vol. 15 p. 4369 - 4381

0968-0896

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.