Acetylcholinesterase inhibition studies of alkaloid components from Crinum asiaticum var. sinicum plants: In vitro assessments by molecular docking and molecular dynamics simulations

Abstract Alkaloids are among the most important and best-known secondary metabolites as sources of new drugs from medicinal plants and marine organisms. A phytochemical investigation of whole Crinum asiaticum var. sinicum plants resulted in the isolation of seven alkaloids ( 1 – 7 ), including one new compound ( 1 ). Their structures were elucidated using NMR and HR-ESI-MS. The absolute configuration of 1 was established by ECD. A molecular docking and molecular dynamics simulation was carried out for the isolated compounds to screen for acetylcholine (AChE) inhibitory activity. The target compounds were evaluated for their inhibitory effects on AChE activity in vitro . The results suggest that these C. asiaticum alkaloids possess the ability to treat Alzheimer’s disease.