ArticleIn vivo (Athens, Greece)
Evaluation of the Alkaloids as Inhibitors of Human Acetylcholinesterase by Molecular Docking and ADME Prediction.
Article in In vivo (Athens, Greece). The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
1 citing paper in PubMed.
- Structural Bioinformatics Applied to Acetylcholinesterase Enzyme Inhibition.International journal of molecular sciences · 2025Review
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Authors and funding
7 authors.
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No grant is acknowledged in the PubMed record.
Abstract
BACKGROUND/
aimAlzheimer's disease is a complex, incurable to date, multifactorial disease, which suggests the need for continued development of pharmacotherapy. MATERIALS AND
methodsA comprehensive literature search was conducted to identify known ligands with anticholinesterase activity, resulting in the discovery of over 100 alkaloids that are also available in the PubChem database. Subsequently, the ligands underwent molecular docking to evaluate their affinity for the target enzyme. The ligands with the greatest affinity were selected for ligand-based virtual screening.
resultsThree potential compounds were identified for further investigation: ZINC000055042508, ZINC000096316348, and ZINC000067 446933. Computational models of absorption, distribution, metabolism, and excretion (ADME) properties prediction using SwissADME suggested that ZINC000055042508 and ZINC000067446933 can permeate the blood-brain barrier and exhibit non-substrate behavior with respect to P-glycoprotein. In contrast, the ProTox-III prediction indicated the potential for all three compounds to penetrate the blood-brain barrier.
conclusionThese alkaloid derivatives warrant further investigation as potential acetylcholinesterase inhibitors for the treatment of Alzheimer's disease.
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