New antitumoral acetogenin 'Guanacone type' derivatives: isolation and bioactivity. Molecular dynamics simulation of diacetyl-guanacone.
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.
Barrachina
Isabel
I
Departamento de Farmacología, Facultad de Farmacia, Universidad de Valencia, 46100 Burjassot, Valencia, Spain.
Royo
Inmaculada
I
Baldoni
Héctor A
HA
Chahboune
Nadia
N
Suvire
Fernando
F
DePedro
Nuria
N
Zafra-Polo
M Carmen
MC
Bermejo
Almudena
A
El Aouad
Noureddine
N
Cabedo
Nuria
N
Saez
Jairo
J
Tormo
José R
JR
Enriz
Ricardo D
RD
Cortes
Diego
D
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
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