Abstract | BACKGROUND: OBJECTIVES: METHODS: All compounds were synthesized from reactions of 2 equivalents of N-heterocyclic starting material and 1 equivalent of 4,4'-bis(chloromethyl)-1,1'-biphenyl. The inhibition parameters of IC50 and Ki were calculated by the spectrophotometric method. AutoDock4 was used to define the binding pose of the compounds. RESULTS: Ki values were found in the range of 80.03 ± 19.64 to 5014.98 ± 1139.60 nM for AChE as an enzyme inhibition strategy, which is an important parameter for the treatment of neurodegenerative such as Alzheimer's disease. In this study, molecular docking is exerted to predict the binding energy of heterocyclic compounds (especially 2, 3, and 5) against acetylcholinesterase enzyme. Their docking binding energies are in good agreement with experimental findings. CONCLUSION:
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Authors | Abdussamat Guzel, Zeynep Isık, Yetkin Gok, Tugba Taskin-Tok, Aktas |
Journal | Current topics in medicinal chemistry
(Curr Top Med Chem)
Vol. 23
Issue 25
Pg. 2416-2426
( 2023)
ISSN: 1873-4294 [Electronic] United Arab Emirates |
PMID | 37317917
(Publication Type: Journal Article)
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Copyright | Copyright© Bentham Science Publishers; For any queries, please email at [email protected]. |
Chemical References |
- Cholinesterase Inhibitors
- Acetylcholinesterase
- Heterocyclic Compounds
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Topics |
- Humans
- Cholinesterase Inhibitors
(chemistry)
- Molecular Docking Simulation
- Acetylcholinesterase
(metabolism)
- Alzheimer Disease
(drug therapy)
- Heterocyclic Compounds
(pharmacology, therapeutic use)
- Structure-Activity Relationship
- Molecular Structure
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