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Exploring coumarin derivatives as promising Acetylcholinesterase inhibitors in alzheimer disease: Integrating QSAR, docking, MD simulations, and DFT study
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DOI：10.1016/j.lddd.2026.100368.png)
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Abstract
En 中文
Alzheimer's disease, a major health concern primarily distressing older population, remains without a cure, with current treatments providing only symptomatic relief. This study focused on identifying coumarin-based herbal molecules with potent activity against the Alzheimer's disease. A 2D-QSAR model was generated to facilitate virtual screening, leading to the identification of three herbal molecules- Gallocatechin 3_O_gallate, Quercetin, and Lariciresinol with promising predicted biological activity. Subsequent molecular docking simulations shortlisted daidzein 4 ' O-glucuronide, apigenin 7-O-rutinoside, and quercetin, all of them showed higher docking scores when compared to standard drug donepezil. Notably, Quercetin was identified as a hit in both QSAR- and docking-dependent virtual screening approaches. Molecular dynamics simulations further confirmed stability of interactions between these molecules and target receptor. These results indicate that Gallocatechin 3-O-gallate, lariciresinol, Daidzein 4 '_O_glucuronide, Apigenin 7_O_rutinoside, and Quercetin have significant potential as lead compounds for the development of effective Alzheimer's disease treatments.
Keywords:
Coumarin
Alzheimer
QSAR
Molecular docking
Molecular Simulation
DFT calculation
Acetylcholinesterase
Journal
L
IF:
1.6
Papers:
50
Citations:
0
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Cited Papers