[Theoretical study of prostaglandin E2 conformation].
The theoretical conformational analysis of PGE2 has been performed using semiempirical approach and fixed values of the bond length and valence angles. A set of low-energy conformations was obtained for the alpha-chain and the whole PGE2 molecule. Unlike the PGE1 molecule, PGE2 alpha-chain prefers semifolded conformations. The hairpin structures with the parallel orientation of alpha- and omega-chains are the lowest-energy conformations of PGE2 conformations of PGE1 and PGE2. Sterically similar explain the similar biological activity of the two molecules.
Simonian
S P
SP
Shenderevich
M D
MD
Freĭmanis
Ia F
IaF
D015232:Dinoprostone; D008958:Models, Molecular; D008962:Models, Theoretical; D008968:Molecular Conformation; D011458:Prostaglandins E
D011458:Prostaglandins E; D015232:Dinoprostone
Teoreticheskoe issledovanie prostranstvennoĭ struktury prostaglandina E2.