Acetylcholinesterase inhibition studies of alkaloid components from Crinum asiaticum var. sinicum: in vitro assessments by molecular docking and molecular dynamics simulations.
| Title: | Acetylcholinesterase inhibition studies of alkaloid components from Crinum asiaticum var. sinicum: in vitro assessments by molecular docking and molecular dynamics simulations. |
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| Authors: | Duc NV; Center for Research and Technology Transfer (CRTT), Vietnam Academy of Science and Technology (VAST), Hanoi 10072, Vietnam.; Trang VT; Center for Research and Technology Transfer (CRTT), Vietnam Academy of Science and Technology (VAST), Hanoi 10072, Vietnam.; Graduate University of Science and Technology, VAST, Hanoi 10072, Vietnam.; Tuan Anh HL; Center for Research and Technology Transfer (CRTT), Vietnam Academy of Science and Technology (VAST), Hanoi 10072, Vietnam.; Graduate University of Science and Technology, VAST, Hanoi 10072, Vietnam.; Vinh LB; Institute of Marine Biochemistry, VAST, Hanoi 10072, Vietnam.; Faculty of Chemical Technology, Hanoi University of Industry, Hanoi 11900, Vietnam.; Phong NV; Institute of Marine Biochemistry, VAST, Hanoi 10072, Vietnam.; Thuan TQ; Center for Research and Technology Transfer (CRTT), Vietnam Academy of Science and Technology (VAST), Hanoi 10072, Vietnam.; Hieu NV; Center for Research and Technology Transfer (CRTT), Vietnam Academy of Science and Technology (VAST), Hanoi 10072, Vietnam.; Dat NT; Center for Research and Technology Transfer (CRTT), Vietnam Academy of Science and Technology (VAST), Hanoi 10072, Vietnam.; Nhan LV; Center for Research and Technology Transfer (CRTT), Vietnam Academy of Science and Technology (VAST), Hanoi 10072, Vietnam.; Tuan DT; ThaiBinh University of Medicine and Pharmacy, Thai Binh 06100, Vietnam.; Tuan Anh L; Mientrung Institute for Scientific Research, VNMN, VAST, Hanoi 10072, Vietnam.; Thao DT; Institute of Biotechnology, VAST, Hanoi 10072, Vietnam.; Tai BH; Institute of Marine Biochemistry, VAST, Hanoi 10072, Vietnam.; Cuong NC; Department of Medicine and Pharmacy, Yersin University, Da Lat 66100, Vietnam.; Lien LQ; Institute of Marine Biochemistry, VAST, Hanoi 10072, Vietnam.; Yang SY; Department of Biology Education, Teachers College and Institute for Phylogenomics and Evolution, Kyungpook National University, Daegu 41566, Republic of Korea. |
| Source: | Journal of Asian natural products research [J Asian Nat Prod Res] 2024 May; Vol. 26 (5), pp. 652-662. Date of Electronic Publication: 2023 Oct 27. |
| Publication Type: | Journal Article |
| Language: | English |
| Journal Info: | Publisher: Informa Healthcare Country of Publication: England NLM ID: 100888334 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1477-2213 (Electronic) Linking ISSN: 10286020 NLM ISO Abbreviation: J Asian Nat Prod Res Subsets: MEDLINE |
| Imprint Name(s): | Publication: London : Informa Healthcare; Original Publication: [Newark, N.J.?] : Harwood Academic Publishers |
| MeSH Terms: | Cholinesterase Inhibitors*/pharmacology ; Cholinesterase Inhibitors*/chemistry ; Alkaloids*/chemistry ; Alkaloids*/pharmacology ; Acetylcholinesterase*/drug effects ; Acetylcholinesterase*/metabolism ; Crinum*/chemistry ; Molecular Docking Simulation* ; Molecular Dynamics Simulation*; Molecular Structure |
| 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. |
| Contributed Indexing: | Keywords: Alzheimer’s disease; Crinum asiaticum var. sinicum; acetylcholinesterase inhibitor; alkaloid; protein-ligand complex |
| Substance Nomenclature: | 0 (Cholinesterase Inhibitors); 0 (Alkaloids); EC 3.1.1.7 (Acetylcholinesterase) |
| Entry Date(s): | Date Created: 20231027 Date Completed: 20240503 Latest Revision: 20240521 |
| Update Code: | 20260130 |
| DOI: | 10.1080/10286020.2023.2269541 |
| PMID: | 37889019 |
| Database: | MEDLINE |
Journal Article