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

Ngo Viet Duc, Vu Thi Trang, Hoang Le Tuan Anh, Le Ba Vinh, Nguyen Viet Phong, Tran Quang Thuan, Ngo Van Hieu, Nguyen Tien Dat, Le Van Nhan, Do Thanh Tuan, Le Tuan Anh, Do Thi Thao, Bui Huu Tai, Nguyen Cao Cuong, Le Quynh Lien, Seo Young Yang

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

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 the whole plant of Crinum asiaticum var. sinicum resulted in the isolation of seven alkaloids (1–7), including one new dimeric compound, bis-(-)-8-demethylmaritidine (1). Their structures were elucidated using NMR and HR-ESI-MS. The absolute configuration of new compound 1 was established by circular dichroism spectroscopy. All isolated compounds were evaluated for their inhibitory effects on acetylcholinesterase (AChE) activity in vitro. Among them, compound 1 exhibited the most potent AChE inhibition. Moreover, molecular docking and molecular dynamics simulations were carried out for the most active compound to investigate their binding interactions and dynamics behavior of the AChE protein-ligand complex. Therefore, compound 1 may be a potential candidate for effectively treating Alzheimer’s disease.

Original languageEnglish
Pages (from-to)652-662
Number of pages11
JournalJournal of Asian Natural Products Research
Volume26
Issue number5
DOIs
StatePublished - 2024

Keywords

  • Alzheimer’s disease
  • Crinum asiaticum var. sinicum
  • acetylcholinesterase inhibitor
  • alkaloid
  • protein-ligand complex

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