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

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1. Molecular dynamics study of active-site interactions with tetracoordinate transients in acetylcholinesterase and its mutants
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2. Structural insight into the inhibition of acetylcholinesterase by 2,3,4, 5-tetrahydro-1, 5-benzothiazepines
   Sarfraz Ahmad Nawaz, Sumaira Umbreen, Asaad Kahlid · 2008 · Journal of Enzyme Inhibition and Medicinal Chemistry
3. Theoretical study of aryl succinic and maleic acid derivatives
   C.A. Flores-Sandoval, Irineo-Pedro Zaragoza, Virginia Francisca Marañón-Ruiz · 2004 · Journal of Molecular Structure THEOCHEM
4. [15] Photoregulation of cholinesterase activities with caged cholinergic ligands
   Ling Peng, Maurice Ph. Goeldner · 1998 · Methods in enzymology on CD-ROM/Methods in enzymology
5. Effect of tetramethylammonium, choline and edrophonium on insect acetylcholinesterase: test of a kinetic model
   Jure Stojan, Véronique Marcel, Didier D Fournier · 1999 · Chemico-Biological Interactions
6. Acetylcholine esterase of Drosophila melanogaster: a laboratory model to explore insecticide susceptibility gene drives
   Natalia Hernandes, Xiaomeng Mollyann Qi, Soumitra Bhide, Courtney Brown, Benjamin J. Camm, Simon W. Baxter, Charles Robin · 2024 · Pest Management Science
7. Synthesis, molecular modeling studies, ADME prediction of arachidonic acid carbamate derivatives, and evaluation of their acetylcholinesterase activity
   Tugce N. Kalin, Deryanur Kılıç, Fatma Arslan, Özlem Çolak, Alíye Altundaş · 2019 · Drug Development Research
8. Steered molecular dynamics simulations of protein-ligand interactions
   Yechun Xu, Jianhua Shen, Xiaomin Luo · 2004 · Science China Chemistry
9. Nonhydrolytic sol–gel synthesized oligosiloxane resin reinforced thiol-ene photocured coatings for the immobilization of acetylcholinesterase
   Emrah Çakmakçı, Serap Demir · 2019 · Journal of Sol-Gel Science and Technology
10. Esterase 2 as a fluorescent biosensor for the detection of organophosphorus compounds: docking and electronic insights from molecular dynamics
    Ingrid G. Prandi, Teodorico C. Ramalho, Tanos C. C. França · 2019 · Molecular Simulation
11. A protein nanocomposite for ultra-fast, efficient and non-irritating skin decontamination of nerve agents
    Jia-Peng Wang, Yao Li, Jingyi Huang · 2020 · Nanoscale
12. Shifts in Backbone Conformation of Acetylcholinesterases upon Binding of Covalent Inhibitors, Reversible Ligands and Substrates
    Zoran Radić · 2021 · Crystals
13. Synthesis, characterizations of aryl-substituted dithiodibenzothioate derivatives, and investigating their anti-Alzheimer's properties
    Ümit Çalışır, Yasemin Camadan, Baki Çiçek · 2022 · Journal of Biomolecular Structure and Dynamics
14. Bioinspired Dual Hemin-Bonded G-Quadruplex and Histidine-Functionalized Metal–Organic Framework for Sensitive Biosensing
    Xuanxiang Mao, Qianqian Chen, Shijiong Wei · 2024 · Analytical Chemistry
15. Reversible inhibition of human acetylcholinesterase by methoxypyridinium species
    Joseph J. Topczewski, Alexander Morris Lodge, Sumana Nilahthi Yasapala · 2013 · Bioorganic & Medicinal Chemistry Letters
16. Stereoselective Hydrolysis of Quaternary Quinuclidinium Benzoates Catalyzed by Butyrylcholinesterase
    Ines Primožič, Tomica Hrenar, Srđanka Tomić · 2002 · European Journal of Organic Chemistry
17. Specific Cholinesterase Inhibitors: A Potential Tool to Assist in Management of Alzheimer Disease
    Nigel H. Grieg, Mohammad Amjad Kamal, Nasimudeen R. Jabir, Shams S. M. Tabrez, Faiz‐ul‐Hassan Nasim, Adel Mohammed Abuzenadah, Gjumrakch M. Aliev · 2014 · Elsevier eBooks
18. Enzyme-Based Electrochemical Multiphase Microreactor for Detection of Trace Toxic Vapors
    Chelsea N. Monty, Ilwhan Oh, Richard I. Masel · 2008 · IEEE Sensors Journal
19. Computational Studies of Glycoside, Carboxylic Ester, and Thioester Hydrolase Mechanisms: A Review
    Peter J. Reilly, Carme Rovira · 2015 · Industrial & Engineering Chemistry Research
20. An enantiomer-based virtual screening approach: Discovery of chiral organophosphates as acetyl cholinesterase inhibitors
    Aiqian Zhang, Yunsong Mu, Fengchang Wu · 2017 · Ecotoxicology and Environmental Safety
21. Enzymatic reaction modulation of G-quadruplex formation for the sensitive homogeneous fluorescence sensing of cholinesterase and organophosphate pesticides
    Xin Yuan, Sujuan Chen, Shan Li · 2019 · Analytical Methods
22. Optimizing Drugs for Brain Action
    Nigel H. Greig, Qian‐sheng Yu, Tadanobu Utsuki · 2001 · Springer eBooks
23. Inhibition of electric eel acetylcholinesterase by porphin compounds
    Bong Ho Lee, Min Bae Park, Byung Soo Yu · 1998 · Bioorganic & Medicinal Chemistry Letters
24. Detection of unwanted protein-bound ligands by capillary zone electrophoresis: The case of hidden ligands that stabilize cholinesterase conformation
    Daniel Rochu, Frédérique Renault, Patrick Masson · 2002 · Electrophoresis
25. Insight into Tyrosine Phosphorylation in v-Fps Using Proton Inventory Techniques
    Joseph A. Adams · 1996 · Biochemistry
26. Examples of Active Areas of Structure Based‐Design
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27. Efficacy of some pyrethroid nanopesticides against cotton leaf worm Spodoptera littoralis: Toxicity, biochemical and molecular docking studies
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28. Direct Synthesis of Artificial Esterase through Molecular Imprinting Using a Substrate-Mimicking Acylthiourea Template
    Lakavathu Mohan, Yan Zhao · 2024 · The Journal of Organic Chemistry
29. Towards quantum-based modeling of enzymatic reaction pathways: Application to the acetylholinesterase catalysis
    Igor V. Polyakov, Bella L. Grigorenko, Alexander A. Moskovsky · 2012 · Chemical Physics Letters
30. Metadynamics Simulations of Enantioselective Acylation Give Insights into the Catalytic Mechanism of Burkholderia cepacia Lipase
    Luca Bellucci, Teodoro Laino, Andrea Tafi · 2010 · Journal of Chemical Theory and Computation
31. Detection of Dimethoate Pesticide using Layer by Layer Deposition of PDAC/GO on Ag electrode
    Tharun K. Ega, Ammar Al‐Hamry, Olfa Kanoun · 2019 · International Multi-Conference on Systems, Signals & Devices (SSD)
32. Butyrylcholinesterase - BuChE: A Potential Target for Development of Drugs for Alzheimer's Disease Treatment
    Paula do Nascimento Goulart, Lucas Caruso, Nathália Fonseca Nadur, Daiana P. Franco, Arthur Eugen Kümmerle, Renata Barbosa Lacerda · 2020 · Revista Virtual de Química
33. The protonation state of Glu202 in acetylcholinesterase
    Jiye Wang, Suitian Lai, Yichao Kong · 2021 · Proteins Structure Function and Bioinformatics
34. Locating the rate-determining step(s) for three-step hydrolase-catalyzed reactions with dynafit
    Daoning Zhang, Ildiko M. Kovach, John Paul Sheehy · 2008 · Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics
35. Some New Carbacylamidophosphates as Inhibitors of Acetylcholinesterase and Butyrylcholinesterase
    Khodayar Gholivand, A.M. Alizadehgan, Fresia Mojahed, Gholamreza Dehghan, Azadeh Mohammadirad, Mohammad Reza Abdollahi · 2008 · Zeitschrift für Naturforschung C
36. Nanoscale In Situ Morphological Study of Proteins Immobilized on Gold Thin Films
    Francesca A. Scaramuzzo, Romina Salvati, Barbara Paci · 2009 · The Journal of Physical Chemistry B
37. Acetylcholinesterase Inhibition by Two Phosphoric 4-Nitroanilides
    Jean‐Claude Bollinger, Josiane Levy-serpier, Jean Debord · 1990 · Journal of enzyme inhibition
38. Effect of pyridostigmine on in vivo and in vitro respiratory muscle of mdx mice
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39. LA ESTRUCTURA Y FUNCIÓN DE LAS COLINESTERASAS: BLANCO DE LOS PLAGUICIDAS
    Departamento de Ciencias de la Salud, División de Ciencias Biológicas y de la Salud, Universidad Autónoma Metropolitana-Iztapalapa, México, Rosa María López-Durán, Rafael Valencia Quintana, Facultad de Agrobiología, Universidad Autónoma de Tlaxcala, México, Juana Sánchez-Alarcón, Facultad de Agrobiología, Universidad Autónoma de Tlaxcala, México, Benjamín Pérez-Aguilar, Departamento de Ciencias de la Salud, División de Ciencias Biológicas y de la Salud, Universidad Autónoma Metropolitana-Iztapalapa, México, Noé Salinas-Arreortua, Departamento de Ciencias de la Salud, División de Ciencias Biológicas y de la Salud, Universidad Autónoma Metropolitana-Iztapalapa, México et al. · 2018 · Revista Internacional de Contaminación Ambiental
40. Role of Aromatic Amino Acids in Stabilizing Organophosphate and Human Acetylcholinesterase Complex.
    Anuj Ranjan, Ashwani Kumar, Khushbu Gulati · 2015 · Journal of Current Pharma Research
41. Acetylcholinesterase liquid crystal biosensor for identification of AChE inhibitors by a reactivator
    Huazhi Ding, Shuzhen Liao, Fubing Xiao · 2014 · Science China Chemistry
42. 1-Naphthyl acetate: A chromogenic substrate for the detection of erythrocyte acetylcholinesterase activity
    Sheemona Chowdhary, Rajasri Bhattacharyya, Dibyajyoti Banerjee · 2018 · Biochimie
43. Localization of a Novel Adhesion-Promoting Site on Acetylcholinesterase Using Catalytic Antiacetylcholinesterase Antibodies Displaying Cholinesterase-like Activity
    Glynis Johnson, Samuel William Moore · 2000 · Applied Biochemistry and Biotechnology
44. Sensitivity of acetylcholinesterase molecular forms to inhibition by high MgCl2 concentration
    Nibaldo C. Inestrosa, Cristián A. Pérez, Robert Simpfendörfer · 1994 · Biochimica et Biophysica Acta (BBA) - Protein Structure and Molecular Enzymology
45. Synthesis, insecticidal and anti-acetylcholinesterase activity of a new class of heterocyclic methanesulfonates
    George Holan, Chris Virgona, Keith G. Watson · 1996 · Bioorganic & Medicinal Chemistry Letters
46. Hydrolysis of low concentrations of the acetylthiocholine analogs acetyl(homo)thiocholine and acetyl(nor)thiocholine by acetylcholinesterase may be limited by selective gating at the enzyme peripheral site
    Veena Beri, Jeffrey T. Auletta, Ghulam M. Maharvi · 2012 · Chemico-Biological Interactions
47. Elucidating the molecular mechanism of noncompetitive inhibition of acetylcholinesterase by an antidiabetic drug chlorpropamide: identification of new allosteric sites
    Abhinandan Das, Krishnendu Sinha, Suman Chakrabarty · 2024 · Physical Chemistry Chemical Physics
48. Acetylation of amines and alcohols catalyzed by acetylcholinesterase from Pseudomonas aeruginosa PAO1
    Hisashi Inoue, Teruyuki Tachibana, Tomohiro Bito, Jiro Arima · 2023 · Enzyme and Microbial Technology
49. White Stork (Ciconia ciconia) Nestlings Affected by Agricultural Practices? Assessment of Integrated Biomarker Responses
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50. Screening of Ranunculus sceleratus for enzyme inhibition, antibacterial and antioxidant activities
    Sammia Shahid, Tauheeda Riaz, Muhammad Nadeem Asghar · 2015 · Bangladesh Journal of Pharmacology
51. Change in the Mode of Inhibition of Acetylcholinesterase by (4-Nitrophenyl)sulfonoxyl Derivatives of Conformationally Constrained Choline Analogues
    Prashant S. Savle, Rohit Medhekar, Ella L. Kelley · 1998 · Chemical Research in Toxicology
52. Catalytic Generation of Radicals in Supramolecular Systems with Acetylcholine
    N. V. Potapova, Olga T. Kasaikina, Mikhail P. Berezin, Irina G. Plashchina · 2020 · Kinetics and Catalysis
53. Aggregation switched fluorescent strategy for acetylcholinesterase activity based on the controlled release of cationic perylene bisimide fluorophores
    Qian Jiang Zhang, Xinjie Guo, Yan Xu, Qilong Cao, Peng Zhang, Xiaoyu Yang, Yuanlong Jiang, Caifeng Ding · 2021 · Sensors and Actuators B Chemical
54. Highly selective SERS detection of acetylcholinesterase in human blood based on catalytic reaction
    Yu Chen, Wenfeng Zhao, Jincheng Si · 2022 · Analytica Chimica Acta
55. DRUG TARGETS: MOLECULAR MECHANISMS OF DRUG ACTION
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56. Amperometric detection of organophosphate and carbamate pesticides Based on AuNPs/graphene-PEDOT:PSS nanocomposites modified electrode
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57. Toxicological Effect of Herbicides (Diuron and Bentazon) on Snake Venom and Electric Eel Acetylcholinesterase
    Mushtaq Ahmed, Nadia Latif, Rehmat Ali Khan · 2012 · Bulletin of Environmental Contamination and Toxicology
58. Pathophysiological Effects of Synthetic Derivatives of Polymeric Alkylpyridinium Salts from the Marine Sponge, Reniera sarai
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59. Interactions of chiral quinuclidin‐3‐yl benzoates with butyrylcholinesterase: kinetic study and docking simulations
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60. Acetylcholinesterase inhibition by alkaloids of the ant's venom Monomorium minutum
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61. Screening of new huprines—Inhibitors of acetylcholinesterases by electrospray ionization ion trap mass spectrometry
    Anna Ziemianin, Cyril Ronco, Romain Dolé · 2012 · Journal of Pharmaceutical and Biomedical Analysis
62. In vitro inhibitory potential of methanolic extract of Celosia argentea var. cristata on tyrosinase, acetylcholinesterase and butyrylcholinesterase enzymes
    Fatima Saqib, Khalid Hussain Janbaz, Maryam Khan Sherwani · 2015 · Bangladesh Journal of Pharmacology
63. Enzyme-catalyzed cascade synthesis of hydroxyiminoacetamides
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64. High-Throughput Screening and Hazard Testing Prioritization
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65. Ester Hydrolysis
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66. Inhibition of Acetylcholinesterase by Wood Creosote and Simple Phenolic Compounds
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67. Invertebrate Model Species in AOP Development
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68. Computational and experimental studies on the interaction between butyrylcholinesterase and fluoxetine: implications in health and disease
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69. Monitoring of enzymatic activity in situ by EPR
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70. Synthesis of enantiomers ofexo‐2‐norbornyl‐N‐n‐butylcarbamate andendo‐2‐norbornyl‐N‐n‐butylcarbamate for stereoselective inhibition of acetylcholinesterase
    Shyh‐Ying Chiou, Chuanfu Huang, Shyh-Jei Yeh · 2009 · Chirality
71. The inhibitory effect of the neuromuscular blocking agent, gallamine triethiodide, on camel retina acetylcholinesterase activity
    Abdulaziz A. Al‐Jafari · 1997 · Toxicology Letters
72. Binding of Cations and Protons in the Active Site of Acetylcholinesterase
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73. Acetylcholinesterase Catalysis - Protein Engineering Studies
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74. Labeling of cysteine 231 in acetylcholinesterase from Torpedo nobiliana by the active-site directed reagent, 1-bromo-2-[14C] pinacolone. Effects of 2,2'-dipyridyl disulfide and other sulfhydryl reagents.
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75. Substrate dependence of amiloride- and soman-induced conformation changes of butyrylcholinesterase as evidenced by high-pressure perturbation
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76. The Effects of Lamium garganicum L. Subsp. lasioclades (Stapf.) R. Mill Plant Against Fibroblast (U2OS Cell), Acetylcholinesterase, Glutathione S‐Transferase: An In Vitro, In Silico Biological Activity Screening Study
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77. Studying Integrative Processing and Prospected Plasticity in Cholinergic Interneurons
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78. Inhibition kinetics of acetylcholinesterase and butyrylcholinesterase from various species by 2-(2-cresyl)-4H-1,3,2-benzodioxaphosphorin-2-oxide (CBDP)
    Gabriele Horn, Sebastian Rappenglück, Franz Worek · 2024 · Toxicology Letters
79. Unravelling the potential of bismuth ferrite nanoparticles for electrochemical pesticide detection
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80. Probing the peripheral anionic site of acetylcholinesterase with quantitative structure activity relationships for inhibition by biphenyl‐4‐acyoxylate‐4′‐N‐Butylcarbamates
    Gialih Lin, Gan‐Hong Chen, Shih‐Chieh Yeh · 2005 · Journal of Biochemical and Molecular Toxicology
81. Screening of antidote sensitivity using an acetylcholinesterase biosensor based on a graphene–Au nanocomposite
    Linjuan Long, Yanan Luo, Bingwen Liu · 2014 · RSC Advances
82. Influence of gauche effect on uncharged oxime reactivators for the reactivation of tabun-inhibited AChE: quantum chemical and steered molecular dynamics studies
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83. Modification of Choline Derivatives and the Study of their Pharmacological Activity
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84. Biocompatible reactions: advances in kinetic target-guided synthesis
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85. Design, in Silico Studies and Biological Evaluation of New Chiral Thiourea and 1,3‐Thiazolidine‐4,5‐dione Derivatives
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86. Light-activated nanozymes (adenosine monophosphate-Ce3+-fluorescein) for colorimetric detection of carbaryl by breaking a pH limitation
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87. Probing the role of protein conformational changes in the mechanism of prenylated-FMN-dependent phenazine-1-carboxylic acid decarboxylase
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88. Covalent immobilization of human serum albumin on cellulose acetate membrane for scavenging amyloid beta – A stepping extracorporeal strategy for ameliorating Alzheimer’s disease
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89. Benzene‐1,2‐, 1,3‐, and 1,4‐di‐N‐substituted carbamates as conformationally constrained inhibitors of acetylcholinesterase
    Ming‐Cheng Lin, Mei‐Ting Hwang, Han‐Ging Chang · 2007 · Journal of Biochemical and Molecular Toxicology
90. Molecular modeling and biological evaluation of 2-N,N-dimethylaminecyclohexyl 1-N′,N′-dimethylcarbamate isomers and their methylsulfate salts as cholinesterases inhibitors
    Cleverson C. Bocca, Roberto Rittner, Nelci F. Höehr · 2010 · Journal of Molecular Structure
91. Acetylcholinesterase(AChE)-Catalyzed Hydrolysis of Long-Chain Thiocholine Esters: Shift to a New Chemical Mechanism
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92. Hopeahainol A binds reversibly at the acetylcholinesterase (AChE) peripheral site and inhibits enzyme activity with a novel higher order concentration dependence
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93. Discovery of new dual binding TNKS inhibitors of Wnt signaling inhibition by pharmacophore modeling, molecular docking and bioassay
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94. A disposable acetylcholine esterase sensor for As( iii ) determination in groundwater matrix based on 4-acetoxyphenol hydrolysis
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95. An activity prediction model for steroidal and triterpenoidal inhibitors of Acetylcholinesterase enzyme
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96. Molecular docking study of the acetylcholinesterase inhibition
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97. Synthesis, molecular docking studies, and in vitro screening of barbiturates/thiobarbiturates as antibacterial and cholinesterase inhibitors
    Saira Mumtaz, Rashid Hussain, Abdur Rauf · 2013 · Medicinal Chemistry Research
98. A first principle study on the interaction between acetylcholinesterase and acetylcholine, and also rivastigmine in alzheimer's disease case
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99. Catalytic Hydrolysis Mechanism of Cocaine by Human Carboxylesterase 1: An Orthoester Intermediate Slows Down the Reaction
    Maocai Yan, Zhen Zhang, Zhaoming Liu · 2019 · Molecules
100. p-Butyroxybenzenediazonium fluoroborate, substrate of acetylcholinesterase and butyrylcholinesterase, discriminates between the two enzymes by a specific affinity labelling
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