title: 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.
authors.affiliation: Departamento de Farmacología, Facultad de Farmacia, Universidad de Valencia, 46100 Burjassot, Valencia, Spain.
authors.forename: Isabel
authors.initials: I
authors.lastname: Barrachina
authors.forename: Inmaculada
authors.initials: I
authors.lastname: Royo
authors.forename: Héctor A
authors.initials: HA
authors.lastname: Baldoni
authors.forename: Nadia
authors.initials: N
authors.lastname: Chahboune
authors.forename: Fernando
authors.initials: F
authors.lastname: Suvire
authors.forename: Nuria
authors.initials: N
authors.lastname: DePedro
authors.forename: M Carmen
authors.initials: MC
authors.lastname: Zafra-Polo
authors.forename: Almudena
authors.initials: A
authors.lastname: Bermejo
authors.forename: Noureddine
authors.initials: N
authors.lastname: El Aouad
authors.forename: Nuria
authors.initials: N
authors.lastname: Cabedo
authors.forename: Jairo
authors.initials: J
authors.lastname: Saez
authors.forename: José R
authors.initials: JR
authors.lastname: Tormo
authors.forename: Ricardo D
authors.initials: RD
authors.lastname: Enriz
authors.forename: Diego
authors.initials: D
authors.lastname: Cortes
mesh_terms: D054378:Acetogenins; D031041:Annona / Q000737:chemistry; D000972:Antineoplastic Agents, Phytogenic / Q000096:biosynthesis* / Q000494:pharmacology; D045744:Cell Line, Tumor; D003198:Computer Simulation; D004579:Electron Transport / Q000187:drug effects; D005233:Fatty Alcohols / Q000378:metabolism* / Q000494:pharmacology; D005663:Furans / Q000494:pharmacology; D006801:Humans; D006860:Hydrogen Bonding; D007202:Indicators and Reagents; D007783:Lactones / Q000378:metabolism* / Q000494:pharmacology; D008051:Lipid Bilayers; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008968:Molecular Conformation; D010713:Phosphatidylcholines / Q000737:chemistry; D012639:Seeds / Q000737:chemistry
chemical_list: D054378:Acetogenins; D000972:Antineoplastic Agents, Phytogenic; D005233:Fatty Alcohols; D005663:Furans; D007202:Indicators and Reagents; D007783:Lactones; D008051:Lipid Bilayers; D010713:Phosphatidylcholines; C521679:diacetyl-guanacone; C028694:1-palmitoyl-2-oleoylphosphatidylcholine