np5b00785_si_001.pdf (2.3 MB)
Alkaloids from Hippeastrum argentinum and Their Cholinesterase-Inhibitory Activities: An in Vitro and in Silico Study
journal contribution
posted on 2016-04-20, 18:04 authored by Javier
E. Ortiz, Natalia B. Pigni, Sebastián A. Andujar, German Roitman, Fernando
D. Suvire, Ricardo D. Enriz, Alejandro Tapia, Jaume Bastida, Gabriela E. FeresinTwo new alkaloids, 4-O-methylnangustine (1) and 7-hydroxyclivonine (2) (montanine and
homolycorine types, respectively), and four known alkaloids were isolated
from the bulbs of Hippeastrum argentinum, and their
cholinesterase-inhibitory activities were evaluated. These compounds
were identified using GC-MS, and their structures were defined by
physical data analysis. Compound 2 showed weak butyrylcholinesterase
(BuChE)-inhibitory activity, with a half-maximal inhibitory concentration
(IC50) value of 67.3 ± 0.09 μM. To better understand
the experimental results, a molecular modeling study was also performed.
The combination of a docking study, molecular dynamics simulations,
and quantum theory of atoms in molecules calculations provides new
insight into the molecular interactions of compound 2 with BuChE, which were compared to those of galantamine.