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Anti-Cholinesterase Activity of Chalcone Derivatives: Synthesis, In Vitro Assay and Molecular Docking Study
- Source :
- Medicinal Chemistry. 17:442-452
- Publication Year :
- 2021
- Publisher :
- Bentham Science Publishers Ltd., 2021.
-
Abstract
- Background: Chalcones, originated from natural product, have been broadly studied their biological activity against various proteins which at the molecular level, are responsible for the progress of the diseases in cancer (e.g. kinases), inflammation (oxidoreductases), atherosclerosis (cathepsins receptor), and diabetes (e.g. α-glucosidase). Objective: Here we synthesize 10 chalcone derivatives to be evaluated their in vitro enzymatic inhibition activity against acetylcholinesterase (AChE) and butyrylcholinesterase (BChE). Methods: The synthesis was carried out using Claissen-Schimdt condensation and the in vitro assay was conducted using Ellman Method. Results: Compounds 2b and 4b demonstrated as the best IC50 of 9.3 μM and 68.7 μM respectively, towards AChE and BChE inhibition. Molecular docking studies predicted that this activity might be due to the interaction of the chalcones with important amino acid residues in the binding site of AChE such as SER200 and in that of BChE, such as TRP82, SER198, TRP430, TYR440, LEU286 and VAL288. Conclusion: Chalcone can be used as the scaffold for cholinesterase inhibitor, in particularly either fluorine or nitro group to be augmented at the para-position of Ring B, whereas the hydrophobic chain is necessary at the meta-position of Ring B.
- Subjects :
- Chalcone
Torpedo
01 natural sciences
Structure-Activity Relationship
03 medical and health sciences
chemistry.chemical_compound
Chalcones
Drug Discovery
Animals
Humans
Butyrylcholinesterase
Enzyme Assays
030304 developmental biology
Cholinesterase
chemistry.chemical_classification
0303 health sciences
Molecular Structure
biology
Biological activity
Acetylcholinesterase
In vitro
0104 chemical sciences
Molecular Docking Simulation
010404 medicinal & biomolecular chemistry
Enzyme
chemistry
Biochemistry
Docking (molecular)
biology.protein
Cholinesterase Inhibitors
Protein Binding
Subjects
Details
- ISSN :
- 15734064
- Volume :
- 17
- Database :
- OpenAIRE
- Journal :
- Medicinal Chemistry
- Accession number :
- edsair.doi.dedup.....35bcdb3674e0d1cca5e9bae8b72bad3a