In silico ligand-receptor docking of potentially selective butyrylcholinesterase inhibitors structurally related to the marine natural product debromoflustramine B
| Autor: | Robert W. Figliozzi, Miguel O. Mitchell, Mustafa Guzel |
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| Rok vydání: | 2010 |
| Předmět: |
Stereochemistry
In silico Molecular Dynamics Simulation Bryozoa chemistry.chemical_compound Inhibitory Concentration 50 Structure-Activity Relationship Alkaloids Alzheimer Disease Drug Discovery Animals Humans Butyrylcholinesterase Indole test Natural product Binding Sites biology Active site Stereoisomerism chemistry Biochemistry Docking (molecular) biology.protein Cymserine Cholinesterase Inhibitors Enantiomer |
| Zdroj: | Medicinal chemistry (Shariqah (United Arab Emirates)). 6(3) |
| ISSN: | 1875-6638 |
| Popis: | Selective human butyrylcholinesterase (BChE) inhibitors such as cymserine have shown considerable promise for restoring cognition in Alzheimer's disease. Recently, (-)-debromoflustramine B, 1, a hexahydropyrrolo-[2,3-b]indole natural product isolated from the marine bryozoan Flustra foliacea, has demonstrated micromolar potency as a selective BChE inhibitor. Since (±)-demethyldebromoflustramine B, (±)-2, has an even lower IC(50), and the active enantiomer is (-)-2, derivatives of (-)-2 were constructed in silico and docked into the active site of BChE. Several compounds exhibited improved inhibitor potency and could be candidates for future synthesis and in vitro enzyme inhibition study. |
| Databáze: | OpenAIRE |
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