Unrestrained conformational characterization of Stenocereus eruca saponins in aqueous and nonaqueous solvents.
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.
Centro de Biotecnologia, Universidade Federal do Rio Grande do Sul, Avenida Bento Gonçalves 9500, CP 15005, Porto Alegre, 91500-970, RS, Brazil.
Conrado
C
Pedebos
Laercio
L
Pol-Fachin
Hugo
H
Verli
D000465:Algorithms; D029421:Cactaceae / Q000737:chemistry*; D003198:Computer Simulation; D018942:Macrolides; D008958:Models, Molecular; D008968:Molecular Conformation; D012503:Saponins / Q000737:chemistry*; D012996:Solutions; D012997:Solvents / Q000737:chemistry; D014867:Water / Q000737:chemistry
D018942:Macrolides; D012503:Saponins; D012996:Solutions; D012997:Solvents; C574881:erucasaponin A; C574882:stellatoside B; D014867:Water