MOLECULAR DOCKING AND ADMET PREDICTION OF COUMARIN DERIVATIVES AS ACETYLCHOLINESTERASE INHIBITORS

Abstract

Coumarins are among the most frequently studied natural-product scaffolds in the search for new acetylcholinesterase inhibitors, and many reports now pair molecular docking with in silico ADMET screening. This narrative review summarises what published work shows about the enzyme's binding gorge, the way coumarin derivatives are docked and scored, and how absorption, brain penetration and toxicity are predicted. Docking poses often agree with measured inhibition, particularly for compounds that span the catalytic and peripheral sites, but scores correlate only loosely with potency. Prediction tools are useful for triage rather than proof. The article reports no new data; limitations and priorities for validation are discussed.