Discovery of new butyrylcholinesterase inhibitors via structure-based virtual screening

Noor Atatreh, Sara Al Rawashdah, Shaikha S. Al Neyadi, Sawsan M. Abuhamdah, Mohammad A. Ghattas

Research output: Contribution to journalArticlepeer-review

31 Citations (Scopus)


Butyrylcholinesterase (BChE) plays an important role in the progression of the Alzheimer’s disease. In this study, we used a structure-based virtual screening (VS) approach to discover new BChE inhibitors. A ligand database was filtered and docked to the BChE protein using Glide program. The outcome from VS was filtered and the top ranked hits were thoroughly examined for their fitting into the protein active site. Consequently, the best 38 hits were selected for in vitro testing using Ellman’s method, and six of which showed inhibition activity for BChE. Interestingly, the most potent hit (Compound 4) exhibited inhibitory activity against the BChE enzyme in the low micromolar level with an IC50 value of 8.3 µM. Hits obtained from this work can act as a starting point for future SAR studies to discover new BChE inhibitors as anti-Alzheimer agents.

Original languageEnglish
Pages (from-to)1373-1379
Number of pages7
JournalJournal of Enzyme Inhibition and Medicinal Chemistry
Issue number1
Publication statusPublished - Jan 1 2019


  • Alzheimer’s disease
  • Butyrylcholinesterase inhibitors
  • Ellman’s method
  • docking
  • pharmacophore
  • virtual screening

ASJC Scopus subject areas

  • Pharmacology
  • Drug Discovery


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