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

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

  • J Asian Nat Prod Res. 2023 Oct 27:1-11. doi: 10.1080/10286020.2023.2269541.
Ngo Viet Duc 1,  Vu Thi Trang 1 2,  Hoang Le Tuan Anh 1 2,  Le Ba Vinh 3 4,  Nguyen Viet Phong 3,  Tran Quang Thuan 1,  Ngo Van Hieu 1,  Nguyen Tien Dat 1,  Le Van Nhan 1,  Do Thanh Tuan 5,  Le Tuan Anh 6,  Do Thi Thao 7,  Bui Huu Tai 3,  Nguyen Cao Cuong 8,  Le Quynh Lien 3,  Seo Young Yang 9
Affiliations

Affiliations

  • 1 Center for Research and Technology Transfer (CRTT), Vietnam Academy of Science and Technology (VAST), Hanoi 10072, Vietnam.
  • 2 Graduate University of Science and Technology, VAST, Hanoi 10072, Vietnam.
  • 3 Institute of Marine Biochemistry, VAST, Hanoi 10072, Vietnam.
  • 4 Faculty of Chemical Technology, Hanoi University of Industry, Hanoi 11900, Vietnam.
  • 5 ThaiBinh University of Medicine and Pharmacy, Thai Binh 06100, Vietnam.
  • 6 Mientrung Institute for Scientific Research, VNMN, VAST, Hanoi 10072, Vietnam.
  • 7 Institute of Biotechnology, VAST, Hanoi 10072, Vietnam.
  • 8 Department of Medicine and Pharmacy, Yersin University, Da Lat 66100, Vietnam.
  • 9 Department of Biology Education, Teachers College and Institute for Phylogenomics and Evolution, Kyungpook National University, Daegu 41566, Republic of Korea.
PMID: 37889019 DOI: 10.1080/10286020.2023.2269541
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.

Keywords

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

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