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

Year: 2023
Type: article
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.
DOI: 10.1080/10286020.2023.2269541
Authors: 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
Institutions: Vietnam Academy of Science and Technology, Graduate University of Science and Technology, Hanoi University of Industry, Thai Binh University of Medicine and Pharmacy, Trường Đại học Yersin Đà Lạt, Kyungpook National University
Language: English
Field: Chemistry
Open Access status: green
OpenAlex ID: W4387965896
FWCI: 1.265
Cites: 59
Cited by: 13
Related to: 10