Unrestrained conformational characterization of Stenocereus eruca saponins in aqueous and nonaqueous solvents.
J Nat Prod
; 75(6): 1196-200, 2012 Jun 22.
Article
em En
| MEDLINE
| ID: mdl-22694358
ABSTRACT
Saponins are secondary metabolites that have a plethora of biological activities. However, the absence of knowledge of their 3D structures is a major drawback for structural-based strategies in medicinal chemistry. To address this problem, the current work presents structural models of Stenocereus eruca saponins, named erucasaponin A and stellatoside B. These compounds were constructed on the basis of a combination of unrestrained molecular dynamics (MD) simulations and NOESY data, in both pyridine and water. The models obtained in this way offer a robust description of the saponin dynamics in solution and support the use of submicrosecond MD simulations in describing and predicting glycoconjugate conformations.
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Saponinas
/
Modelos Moleculares
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Cactaceae
Tipo de estudo:
Prognostic_studies
Idioma:
En
Ano de publicação:
2012
Tipo de documento:
Article