ReviewMolecules (Basel, Switzerland)2017
Computational Studies on Acetylcholinesterases.
Review in Molecules (Basel, Switzerland), 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 29 papers.
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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
29 citing papers in PubMed, 63 citations in OpenAlex.
- Characterization of successiveApplied and environmental microbiology · 2026Article
- Recent Advances in Pyrazole-Based Cholinesterase Inhibitors: Medicinal Chemistry Perspectives from 2020 to 2025.Pharmaceuticals (Basel, Switzerland) · 2026Review
- Binding Mode Analysis of Antifouling Compounds Targeting Tyrosinase and Acetylcholinesterase by Saturation Transfer Difference NMR Spectroscopy.Chembiochem : a European journal of chemical biology · 2026Article
- Novel triphenylphosphonium-hydrazone salts: integrated experimental and computational insights into AChE inhibition and resistance-overcoming antimicrobial and antibiofilm potential.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
- In silico assessment of 4 methoxypelargonidin and luteolinidin from Parthenium hysterophorous as acetylcholinesterase inhibitors of Phlebotomus Papatasi.Scientific reports · 2026Article
- Affinity Selection-Mass Spectrometry for the Identification of Ligands of Acetylcholinesterase fromACS omega · 2025Article
- Acetylcholinesterase: Structure, dynamics, and interactions with organophosphorus compounds.Protein science : a publication of the Protein Society · 2025Review
- Electrochemical synthesis of spirooxindole-pyranopyrazole and spirooxindole-chromene derivatives as inhibitors of acetylcholinesterase.BMC chemistry · 2025Article
- The Tacrine-Induced Endoplasmic Reticulum Stress in AChE-Expressed Cells Leads to Improper Assembly and Transport of the Oligomeric Enzyme: Reversal by Trehalose.Journal of neurochemistry · 2025Article
- Synthesis, Biological Evaluation, and Molecular Docking Studies of Novel Coumarin-Triazole-Isatin Hybrids as Selective Butyrylcholinesterase Inhibitors.Molecules (Basel, Switzerland) · 2025Article
- Evaluation of hesperidin as a potential larvicide against Culex pipiens with computational prediction of its mode of action via molecular docking.Scientific reports · 2025Article
- Mechanistic and Therapeutic Insights into Flavonoid-Based Inhibition of Acetylcholinesterase: Implications for Neurodegenerative Diseases.Nutrients · 2024Review
- Organohalogen chalcones: design, synthesis, ADMET prediction, molecular dynamics study and inhibition effect on acetylcholinesterase and carbonic anhydrase.Molecular diversity · 2024Article
- Enzyme Dynamics Determine the Potency and Selectivity of Inhibitors Targeting Disease-Transmitting Mosquitoes.ACS infectious diseases · 2024Article
- Molecular interaction mechanisms on (-)-epigallocatechin-3-gallate improving activities of inhibited acetylcholinesterase by selected organophosphorus pesticides in vitro & vivo.Scientific reports · 2024Article
- Synthesis, molecular modelling and evaluation of larvicidal efficacy of annulated Benzo[h]chromenes against Culex pipiens L. Larvae.Scientific reports · 2024Article
- Computational Investigation of Novel Compounds as Dual Inhibitors of AChE and GSK-3β for the Treatment of Alzheimer's Disease.Current topics in medicinal chemistry · 2024Article
- Inhibitory Activity of 4-Benzylidene Oxazolones Derivatives of Cinnamic Acid on Human Acetylcholinesterase and Cognitive Improvements in a Mouse Model.Molecules (Basel, Switzerland) · 2023Article
- Pharmacotherapy Evolution in Alzheimer's Disease: Current Framework and Relevant Directions.Cells · 2022Review
- Inhibitory Mechanism of Baicalein on Acetylcholinesterase: Inhibitory Interaction, Conformational Change, and Computational Simulation.Foods (Basel, Switzerland) · 2022Article
Corrections and comments
- Erratum issued
Authors and funding
5 authors at 3 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Functions of biomolecules, in particular enzymes, are usually modulated by structural fluctuations. This is especially the case in a gated diffusion-controlled reaction catalyzed by an enzyme such as acetylcholinesterase. The catalytic triad of acetylcholinesterase is located at the bottom of a long and narrow gorge, but it catalyzes the extremely rapid hydrolysis of the neurotransmitter, acetylcholine, with a reaction rate close to the diffusion-controlled limit. Computational modeling and simulation have produced considerable advances in exploring the dynamical and conformational properties of biomolecules, not only aiding in interpreting the experimental data, but also providing insights into the internal motions of the biomolecule at the atomic level. Given the remarkably high catalytic efficiency and the importance of acetylcholinesterase in drug development, great efforts have been made to understand the dynamics associated with its functions by use of various computational methods. Here, we present a comprehensive overview of recent computational studies on acetylcholinesterase, expanding our views of the enzyme from a microstate of a single structure to conformational ensembles, strengthening our understanding of the integration of structure, dynamics and function associated with the enzyme, and promoting the structure-based and/or mechanism-based design of new inhibitors for it.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.