ArticlePloS one2025
Moroccan natural products for multitarget-based treatment of Alzheimer's disease: A computational study.
Article in PloS one, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- In Vitro Experimental and Computational Studies of the Vasorelaxant Effects of Quinazolin-4(3Current issues in molecular biology · 2026Article
- In-silico assessment of phytochemical derivatives generated using CHEESE webserver for advancement of druggable candidate in pancreatic cancer therapy.In silico pharmacology · 2026Article
- Synthesis, Characterization, Density Functional Theory Calculation, In Silico and In Vitro Antimicrobial Evaluation of New 1,2,4-Triazole-Amide Conjugates.Chemistry & biodiversity · 2026Article
- Chemical composition and larvicidal efficacy of essential oils from three artemisia species endemic to the Mediterranean region againstFrontiers in plant science · 2026Article
- Network Pharmacology, Molecular Docking and Molecular Dynamics Studies to Predict the Molecular Targets and Mechanisms of Action ofPlants (Basel, Switzerland) · 2025Article
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Authors and funding
8 authors.
Funding
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Abstract
Alzheimer's disease is a neurodegenerative disorder that impairs neurocognitive functions. Acetylcholinesterase, Butyrylcholinesterase, Monoamine Oxidase B, Beta-Secretase, and Glycogen Synthase Kinase Beta play central roles in its pathogenesis. Current medications primarily inhibit AChE but fail to halt or reverse disease progression due to the multifactorial nature of Alzheimer's. This underscores the necessity of developing multi-target ligands for effective treatment. This study investigates the potential of phytochemical compounds from Moroccan medicinal plants as multi-target agents against Alzheimer's disease, employing computational approaches. A virtual screening of 386 phytochemical compounds, followed by an assessment of pharmacokinetic properties and ADMET profiles, led to the identification of two promising compounds, naringenin (C23) and hesperetin (C24), derived from Anabasis aretioides. These compounds exhibit favourable pharmacokinetic profiles and strong binding affinities for the five key targets associated with the disease. Density functional theory, molecular dynamics simulations, and MM-GBSA calculations further confirmed their structural stability, with a slight preference for C24, exhibiting superior intermolecular interactions and overall stability. These findings provide a strong basis for further experimental research, including in vitro and in vivo studies, to substantiate their potential efficacy in Alzheimer's disease.
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