coumarin derivatives bearing benzoheterocycle moiety: synthesis, cholinesterase inhibitory, and docking simulation study

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ID: 228691
2017
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Abstract
Objective(s): To investigate the efficiency of a novel series of coumarin derivatives bearing benzoheterocycle moiety as novel cholinesterase inhibitors. Materials and Methods: Different 7-hydroxycoumarin derivatives were synthesized via Pechmann or Knoevenagel condensation and conjugated to different benzoheterocycle (8-hydroxyquinoline, 2-mercaptobenzoxazole or 2-mercaptobenzimidazole) using dibromoalkanes 3a-m. Final compounds were evaluated against acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) by Ellman's method. Kinetic study of AChE inhibition and ligand-protein docking simulation were also carried out for the most potent compound 3b. Results: Some of the compounds revealed potent and selective activity against AChE. Compound 3b containing the quinoline group showed the best activity with an IC50 value of 8.80 µM against AChE. Kinetic study of AChE inhibition revealed the mixed-type inhibition of the enzyme by compound 3b. Ligand-protein docking simulation also showed that the flexibility of the hydrophobic five carbons linker allows the quinoline ring to form π-π interaction with Trp279 in the PAS. Conclusion: We suggest these synthesized compounds could become potential leads for AChE inhibition and prevention of AD symptoms.
Reference Key
hirbod2017iraniancoumarin Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors ;Kimia Hirbod;Leili Jalili-baleh;Hamid Nadri;Seyed Esmaeil Ebrahimi;Alireza Moradi;Bahar Pakseresht;Alireza Foroumadi;Abbas Shafiee;Mehdi Khoobi
Journal PloS one
Year 2017
DOI
10.22038/ijbms.2017.8830
URL
http://ijbms.mums.ac.ir/article_8830_b043e8e9f0c14364270454802e242e00.pdf
Keywords
alzheimer’s disease acetylcholinesterase coumarinmedicine

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