Acetylcholinesterase: Enzyme structure, reaction dynamics, and virtual transition states

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1. A Model Study of Interactions Between TcAChE Peripheral Site Segment Tyr70Val71 and Loop 1 of Fasciculin 2
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2. STUDIES ON THE KINETICS OF ACETYLCHOLINESTERASE IN THE RESISIANT AND SUSCEPTIBLE STRAINS OF HOUSEFLY (MUSCA DOMESTICA)
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3. KINETICS OF PHOSPHORYL TRANSFER REACTIONS OF PHOSPHOAMINO ACIDS AND ESTERS IN THE PRESENCE OF IMIDAZOLE
   Qing-Jin Yan, Qian Wang, W-Fen Zhao · 1995 · Phosphorus, sulfur, and silicon and the related elements
4. Thermodynamic Investigation of Camel Retina Acetylcholinesterase Inhibition by Cyclophosphamide
   A.A. Al-Jafari, Mohammad Amjad Kamal, Abdullah Salih Alhomida · 1997 · Journal of enzyme inhibition
5. The Function of Electrostatics in Acetylcholinesterase Catalysis
   Daniel M. Quinn, Javier Seravalli, Haridasan K. Nair · 1995 · Springer eBooks
6. Soman inhibition of butyrylcholinesterase in the presence of substrate: pressure and temperature perturbations
   Cécile Clery, Patrick Masson, Irmgard Heiber-Langer · 1992 · Biochimica et Biophysica Acta (BBA) - Protein Structure and Molecular Enzymology
7. Effects of domain-specific erythrocyte membrane modulators on acetylcholinesterase and NADH:Cytochrome b5 reductase activities
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8. Enzymatic determination of the concentration of intact soman and sarin in aqueous solutions
   Andrew J. Bennet, Ildiko M. Kovach, Richard L. Schowen · 1989 · Pesticide Biochemistry and Physiology
9. Cryptic Catalysis and Cholinesterase Function
   Daniel M. Quinn, Trevor Selwood, Alton N. Pryor, Bong Ho Lee, Lee-Shan Leu, Scott A. Acheson, Israel Silman, Bhupendra P. Doctor, Terrone L. Rosenberry · 1992 · Springer eBooks
10. Designing potential inhibitors for AChE from quinazoline derivatives
    Quynh Mai Thai, Phuong‐Thao Tran, Tiep Khac Nguyen, Nguyen Viet Hung, Trần Thị Thu Hiền, Phung Van Tieu, Ngoc Quynh Anh Pham, Phạm Nguyễn Kim Tuyến, Trung Hai Nguyen, Minh Quan Pham et al. · 2025 · Journal of Molecular Structure
11. Virtual transition states: making sense of multiple transition states in parallel and series
    Ian H. Williams · 2025 · Chemical Society Reviews
12. Brominated oxime nucleophiles are efficiently reactivating cholinesterases inhibited by nerve agents
    Eliška Prchalová, Rudolf Andrýs, Jaroslav Pejchal et al. · 2024 · Archives of Toxicology
13. Rearrangement Reactions for the Synthesis of Some Oxa- and Aza-tricyclic Rings Heterocyclic Compounds
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14. Modeling of the mechanism of hydrolysis of succinylcholine in the active site of native and modified (Asp70Gly) human butyrylcholinesterase
    Sofya V. Lushchekina, Bella L. Grigorenko, Dmitry I. Morozov, Igor V. Polyakov, Alexander V. Nemukhin, Sergei D. Varfolomeev · 2010 · Russian Chemical Bulletin
15. Enzymatic Targets of Organophosphates
    Anuj Ranjan, Tanu Jindal · 2021 · Springer eBooks
16. AChE inhibitory effect, anti-oxidant and anti-inflammatory properties of cyclen and L-Dopa related compounds: Targeting in neurodegenerative disease
    Lili Arabuli, Petra Lovecká, Rudolf Ježek et al. · 2023 · Journal of Molecular Structure
17. Nematostatic activity of isoprenylated guanidine alkaloids from Pterogyne nitens and their interaction with acetylcholinesterase
    Aline Coqueiro, Daniara Cristina Fernandes, Amanda Danuello, Luís Octávio Regasini, Elaine Monteiro Cardoso-Lopes, Maria Cláudia Marx Young, Luce Maria Brandão Torres, Vicente Paulo Campos, Dulce Helena Siqueira Silva, Vanderlan da Silva Bolzani et al. · 2023 · Experimental Parasitology
18. Essential Oils of The Leaves of Syzygium hemilamprum (F. Muell.) Craven & Biffin.: Chemical Analysis, Antimicrobial, Mosquito Larvicidal, Molecular Docking, and ADMET Studies
    Ty Viet Pham, Nguyen Dinh Luyen, Phạm Minh Quân · 2024 · Chemistry & Biodiversity
19. Ortho‐7 bound to the active‐site gorge of free and OP ‐conjugated acetylcholinesterase: Cation–π interactions
    Arup Kumar Pathak, Tusar Bandyopadhyay · 2015 · Biopolymers
20. Facile synthesis of cycloalkanoindole derivatives by aza-Claisen rearrangement
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21. Substrate activation of butyrylcholinesterase and substrate inhibition of acetylcholinesterase by 3,3‐dimethylbutyl‐N‐n‐butylcarbamate and 2‐trimethylsilyl‐ethyl‐N‐n‐butylcarbamate
    Shyh‐Ying Chiou, Yon‐Gi Wu, Yan‐Fu Lin, Long‐Yau Lin, Gialih Lin · 2007 · Journal of Biochemical and Molecular Toxicology
22. Effect of reversible ligands on oxime-induced reactivation of sarin- and cyclosarin-inhibited human acetylcholinesterase
    Corinna Scheffel, Horst Thiermann, Franz Worek · 2014 · Toxicology Letters
23. Effects of Hexamethonium, Phenothiazines, Propranolol and Ephedrine on Acetylcholinesterase Carbamylation by Physostigmine, Aldicarb and Carbaryl: Interaction between the Active Site and the Functionally Distinct Peripheral Sites in Acetylcholinesterase
    Ashok Kumar Singh, Dina Spassova · 1998 · Comparative Biochemistry and Physiology Part C Pharmacology Toxicology and Endocrinology
24. Function of Phenylalanine 259 and Threonine 314 within the Substrate Binding Pocket of the Juvenile Hormone Esterase ofManduca sexta
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25. In silico studies on the role of mutant Y337A to reactivate tabun inhibited mAChE with K048
    Nellore Bhanu Chandar, Shibaji K. Ghosh, Rabindranath Lo · 2015 · Chemico-Biological Interactions
26. Garcinexanthone G, a Selective Butyrylcholinesterase Inhibitor from the Stem Bark of Garcinia atroviridis
    Kooi Yeong Khaw, Vikneswaran Murugaiyah, Melati Khairuddean, Wen‐Nee Tan · 2018 · Natural Product Sciences
27. Neurotoxicity of Pesticides: The Roadmap for the Cubic Mode of Action
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28. Tricyclic Derivative of Acyclovir and Its Esters in Relation to the Esters of Acyclovir Enzymatic Stability: Enzymatic Stability Study
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29. In silico chemical profiling and identification of neuromodulators from Curcuma amada targeting acetylcholinesterase
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30. Molecular and kinetic characterization of two acetylcholinesterases with particular focus on the roles of two amino acid substitutions (Y390N and F392W) in Bemisia tabaci
    Sanghyeon Kim, Kyungjae Andrew Yoon, Susie Cho · 2022 · Pesticide Biochemistry and Physiology
31. The Mechanism for the Inhibition of Acetylcholinesterases by Irinotecan (CPT-11)
    Helen M. Dodds, Laurent P. Rivory · 1999 · Molecular Pharmacology
32. Quantitative assessment of paraoxon adsorption to amphiphilic β-sheet peptides presenting the catalytic triad of esterases
    Avigail Baruch Leshem, Sivan Isaacs, Sachin Kumar Srivastava · 2018 · Journal of Colloid and Interface Science
33. Solvent Deuterium Oxide Isotope Effects on the Reactions of Organophosphorylated Acetylcholinesterase
    Terrone L. Rosenberry · 2020 · Molecules
34. The Potential of Induced Pluripotent Stem Cells to Treat and Model Alzheimer’s Disease
    Joseph M. Schulz · 2021 · Stem Cells International
35. Development of quantitative structure activity relationships for the binding affinity of methoxypyridinium cations for human acetylcholinesterase
    Jason A. Morrill, Joseph J. Topczewski, Alexander Morris Lodge · 2015 · Journal of Molecular Graphics and Modelling
36. Differential inhibition of soluble and membrane-bound acetylcholinesterase forms from mouse brain by choline esters with an acyl moiety of an intermediate size
    Young Susan Cho, Seung-Hee Cha, Dai‐Eun Sok · 1994 · Neurochemical Research
37. Flexibility of active-site gorge aromatic residues and non-gorge aromatic residues in acetylcholinesterase
    Pavan K. GhattyVenkataKrishna, Neelima Chavali, Edward C. Uberbacher · 2013 · Chemical Papers
38. Improved properties of bovine erythrocyte acetylcholinesterase, isolated by papain cleavage
    Claudia Schmidt‐Dannert, Henryk M. Kalisz, Ivo Šafařı́k · 1994 · Journal of Biotechnology
39. Quartz crystal microbalance as a tool for kinetic enzymatic assays by variation of pH
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40. The impact of high‐dose acetylcholine on bovine corneal epithelium
    Amund Ringvold, Léon Reubsaet · 2015 · Acta Ophthalmologica
41. 3-D Structure of Acetylcholinesterase and Complexes of it with Anticholinesterase Agents
    Joel L. Sussman, Michal Harel, Israel Silman · 1992 · Jerusalem Symposia on Quantum Chemistry and Biochemistry
42. In-depth analysis of acetylcholinesterase: Recent advances in structure, function and assays
    Jiayi Wu, Shuo Yang, Shuo Yang, Siying Pei, Tianwei Liu, Qian Zhou, Xiao Huang, Guanwen Gong, Qian Wang, Wei Liu et al. · 2025 · Biochemical Engineering Journal
43. Synthesis, docking, in vitro and in silico investigations of novel tacrine derivatives as acetylcholinesterase inhibitors
    Mangari Madhusudhan Reddy, Abhithaj Jayanandan, Eeda Koti Reddy, Shaik Anwar, Chittalakkottu Sadasivan · 2025 · Organic & Biomolecular Chemistry
44. Study of the relationship between spatial structure and anticholinesterase activity of o-phosphorylate oximes
    A. Kh. Plyamovatyi, I. I. Vandyukova, Roald R. Shagidullin · 1997 · Pharmaceutical Chemistry Journal
45. Chemical Reaction Steers Spatiotemporal Self‐Assembly of Supramolecular Hydrogels
    Hucheng Wang, Shengyu Bai, Guanyao Gu · 2024 · ChemPlusChem
46. Disposable electrochemical biosensor based on acetylcholinesterase for inhibition assays using a natural substance and plant extracts
    Sean dos Santos Araújo, Wilson Tiago Fonseca, Maria Fátima das Graças Fernandes da Silva · 2025 · Analytical Methods
47. Interaction of cholinesterase inhibitors with snake venom acetylcholinesterase from snake species of Southern Africa
    Anél Petzer, Jacobus Petrus Petzer, Stephanus J. Cloete · 2025 · Toxicon
48. QM/MM study on the aging mechanism of dichlorvos-inhibited acetylcholinesterase
    Xiaowen Tang, Ruiming Zhang, Qingzhu Zhang, Wenxing Wang · 2015 · Chemical Physics Letters
49. PHYTOCHEMISTRY AND PHARMACOLOGICAL ASPECTS OF LEUCAS URTICIFOLIA (VAHL) BENTH
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50. Functional Analysis and Molecular Docking studies of Medicinal Compounds for AChE and BChE in Alzheimer's Disease and Type 2 Diabetes Mellitus.
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51. Quantum mechanical/molecular mechanical analysis of mechanisms of enzyme action. Human acetylcholinesterase
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52. Preparation of Novel meta- and para-Substituted N-Benzyl Protected Quinuclidine Esters and Their Resolution with Butyrylcholinesterase
    Ines Primožič, Marijana Bolant, Alma Ramić · 2012 · Molecules
53. In vitro antioxidant, anti-hyperglycemic, anti-cholinesterase, and inhibition of nitric oxide production activities of methanol and hot water extracts of Russula rosacea mushroom
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54. Erythrocyte Acetylcholinesterase as a Biomarker of Environmental Lead Exposure
    Nnenna Linda Nwobi, Joseph Chigbogu Nwobi, Razaq A. Ogunbona · 2023 · Biomarkers in disease
55. Design, synthesis, and enzyme inhibition evaluation of some novel Mono- and Di-O-ß-D-Glycopyranosyl Chalcone analogues with molecular docking studies
    Gonca Çelik, Gizem Tatar, Hüseyin Şahin, Burak Barut, Nurettin Yaylı · 2023 · TURKISH JOURNAL OF CHEMISTRY
56. Computational design of proteins with novel structure and functions
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57. Anticeramide antibody and butyrylcholinesterase in peripheral neuropathies
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58. Molecular recognition of acetylcholinesterase and its subnanomolar reversible inhibitor: a molecular simulations study
    Maja D. Vitorović-Todorović, Ilija Cvijetić, Mire Zloh, Andrej Perdih · 2020 · Journal of Biomolecular Structure and Dynamics
59. Electrochemical Sensor based on Reduced Graphene Oxide/PDAC for Dimethoate Pesticide Detection
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60. Chemistry and Classification of OP Compounds
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61. Marine Toxins Affecting Quantal Acetylcholine Release and Transmission at the Vertebrate Neuromuscular Junction
    Jordi Molgó, Frédéric A. Meunier, Cesare Colasante · 1997 · Advances in organ biology
62. Structure-Function Relationships in The Binding of Reversible Inhibitors in the Active-Site Gorge of Acetylcholinesterase
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63. Two-hydronic-reactive states of acetylcholinesterase, mechanistically relevant acid-base catalyst of pKa 6.5 and a modulatory group of pKa 5.5
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64. CHEMICAL WARFARE: PERSPECTIVES ON REACTIVATING THE ENZYME ACETYLCHOLINESTERASE INHIBITED BY ORGANOPHOSPHATES
    Juliana O. S. Giacoppo, Willian Eduardo Amaral de Lima, Kamil Kuča · 2014 · Military Medical Science Letters
65. QSAR Models towards Cholinesterase Inhibitors for the Treatment of Alzheimer's Disease
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66. A Fluidics-Based Biosensor to Detect and Characterize Inhibition Patterns of Organophosphate to Acetylcholinesterase in Food Materials
    Dang Song Pham, Xuan Anh Nguyen, Paul Marsh, Sung Sik Chu, Michael Lau, Anh Hoa Nguyen, Hung Cao · 2021 · Micromachines
67. Metabolism of Acetylcholine: Synthesis and Turnover
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68. Immature Human Megakaryocytes Produce Nuclear-Associated Acetylcholinesterase
    Efrat Lev-Lehman, Varda R. Deutsch, Amiram Eldor · 1997 · Blood
69. On the inhibition of camel retina acetylcholinesterase activity by cycloheximide in vitro
    A.A. Al-Jafari, Mohammad Amjad Kamal, Abdullah Salih Alhomida · 1998 · Cell Biology and Toxicology
70. The Mechanisms of Action and Inhibition of Pancreatic Lipase and Acetylcholinesterase: A Comparative Modeling Study
    Klaus Gubernator, H. J. Ammann, Clemens Broger · 1993 · Molecular Simulation
71. Structure–function relationships in the carboxylic‐ester‐hydrolase superfamily
    Sylvie Smialowski‐Fléter, André Moulin, Claude Villard, ANTOINE J. PUIGSERVER · 2000 · European Journal of Biochemistry
72. Molecular Aspects of Catalysis and of Allosteric Regulation of Aceytlcholinesterases
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73. Site-Directed Mutagenesis of Functional Residues in Torpedo Acetylcholinesterase
    Israel Silman, Éric Krejci, Nathalie Duval · 1992 · Springer eBooks
74. Acetylcholinesterase
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75. Novel uncharged triazole salicylaldoxime derivatives as potential acetylcholinesterase reactivators: comprehensive computational study, synthesis and in vitro evaluation
    Mohammad Hadi Baghersad, Azizollah Habibi, Arash Dehdashti nejad · 2023 · RSC Advances
76. Influence of the Acyl Moiety on the Hydrolysis of Quinuclidinium Esters Catalyzed by Butyrylcholinesterase
    Ines Primožič, Srđanka Tomić · 2011 · Croatica Chemica Acta
77. Influence of acetylcholinesterase immobilization on the photoluminescence properties of mesoporous silicon surface
    Muhammad Saleem, Muhammad Rafiq, Sung‐Yum Seo · 2014 · Applied Surface Science
78. Toxicological effect of N , N , N ′, N ′-tetramethylethylene on rat brain acetylcholinesterase
    Mushtaq Ahmed, Nadia Latif, Rahmat Ali Khan, Akhlaq Ahmad, Maria Rosa Chitolina Schetinger, João Batista Teixeira da Rocha · 2012 · Toxicology and Industrial Health
79. A simple approach to a vastly improved acetylcholinesterase activity and stability at elevated temperatures using magnetic microbeads and poly(N-(3-aminopropyl methacrylamide)) hydrogel supports
    Lisa C. Shriver‐Lake, Paul T. Charles, André A. Adams · 2016 · Journal of Molecular Catalysis B Enzymatic
80. Rate-limiting step in the decarbamoylation of acetylcholinesterases with large carbamoyl groups
    Terrone L. Rosenberry, Jonah Cheung · 2019 · Chemico-Biological Interactions
81. Enhancement of Cholinesterase Inhibition of Alpinia galanga (L.) Willd. Essential Oil by Microemulsions
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82. A fast-acting brain-targeted nano-delivery system with ultra-simple structure for brain emergency poisoning rescue
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83. Selective modulation of alkali metal ions on acetylcholinesterase
    Xia Mu, Shengwei Yuan, Dinglin Zhang · 2023 · Physical Chemistry Chemical Physics
84. Identification of a Novel Inhibitor ofCimex lectulariusAcetylcholinesterase
    Juan Qin, Zhiguang Yuchi · 2024 · Journal of Agricultural and Food Chemistry
85. New anthrarobin acyl derivatives as butyrylcholinesterase inhibitors: synthesis, in vitro and in silico studies
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86. Bioactive Aporphine Alkaloids from the Roots of Artabotrys spinosus : Cholinesterase Inhibitory Activity and Molecular Docking Studies
    Jirapast Sichaem, Santi Tip‐pyang, Kiattisak Lugsanangarm · 2018 · Natural Product Communications
87. The role of TRP84 in catalytic power and the specificity of AChE
    Massimo F L Pomponi, Silvia Sacchi, Annalisa Colella · 1998 · Biophysical Chemistry
88. Synthesis and Evaluation of a New Series of Tri-, Di-, and Mono-N-alkylcarbamylphloroglucinols as Bulky Inhibitors of Acetylcholinesterase
    Ming-Chen Lin, Gin‐Zen Lin, Gin-Zen Lin · 2012 · Chemical Research in Toxicology
89. Comparative Study of Nucleophilic am) Enzymic Reactions of 2-Propyl Methylphosphonate Derivatives
    Ildiko M. Kovach, Andrew J. Bennet · 1990 · Phosphorus, sulfur, and silicon and the related elements
90. Structure-function relationship studies in human cholinesterases reveal genomic origins for individual variations in cholinergic drug responses
    Yael Loewenstein, Averell L. Gnatt, Lewis F. Neville · 1993 · Progress in Neuro-Psychopharmacology and Biological Psychiatry
91. Synthesis and in vitro acetylcholinesterase inhibitory activity of some 1-substituted analogues of velnacrine
    Kevin J. Kapples, Gregory M. Shutske, Gina M. Bores · 1993 · Bioorganic & Medicinal Chemistry Letters
92. Probing O-dealkylation and deamination aging processes in tabun-conjugated AChE: a computational study
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93. Dual Enzyme Activities Assay by Quantitative Electrospray Ionization Quadrupole-Time-of-Flight Mass Spectrometry
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94. Protective role of supplemental vitamin E on brain acetylcholinesterase activities of rabbits fed diets contaminated with fumonisin B1
    Francis Ayodeji Gbore, Olufemi Adesanya Adu, E. O. Ewuola · 2016 · European Journal of Biological Research
95. CORTICAL CHOLINERGIC TRANSIENTS FOR CUE DETECTION AND ATTENTIONAL MODE SHIFTS
    Martin F. Sarter, William M. Howe, Howard J. Gritton · 2014 · WORLD SCIENTIFIC eBooks
96. Global gene expression profiles in brain regions reflecting abnormal neuronal and glial functions targeting myelin sheaths after 28-day exposure to cuprizone in rats
    Hajime Abe, Fumiyo Saito, Takeshi Tanaka, Sayaka Mizukami, Yousuke Watanabe, Nobuya Imatanaka, Yumi Akahori, Toshinori Yoshida, Makoto Shibutani · 2016 · Toxicology and Applied Pharmacology
97. Synthesis, Characterisation and Acetylcholinesterase Inhibition Activity of Nickel(II) and Copper(II) Complexes of 3-Hydroxybenzaldehyde-4-nitrobenzoic Acid Hydrazone
    Temitope Adekunle AJAYEOBA · 2019 · American Journal of Applied Chemistry
98. Chemical Warfare: Perspectives on Reactivating the Enzyme Acetylcholinesterase Inhibited by Organophosphates
    Juliana de O. S. Giacoppo, Willian Eduardo Amaral de Lima, Kamil Kuča · 2014 · Revista Virtual de Química
99. Electrostatic Attraction by Surface Charge does not Contribute to the Catalytic Efficiency of Acetylcholinesterase
    Dov Barak, Arie Ordentlich, Chanoh Kronman · 1995 · Springer eBooks
100. MODELLING ACETYLCHOLINESTERASE KINETICS: THE IDENTIFIABILITY PROBLEM IN PARAMETER ESTIMATION
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