Modeling of substrates sorption into acetylcholinesterase and butyrylcholinesterase active sites using molecular docking method (original) (raw)
Molecular Docking of New Active Compounds Towards the Acetylcholinesterase Enzyme
BENGUERBA Yacine, Tarek Lemaoui
Current Research in Bioinformatics
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Comparison of the Binding of Reversible Inhibitors to Human Butyrylcholinesterase and Acetylcholinesterase: A Crystallographic, Kinetic and Calorimetric Study
Sultan Darvesh
Molecules (Basel, Switzerland), 2017
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Potential acetylcholinesterase inhibitors: molecular docking, molecular dynamics, and in silico prediction
Ricardo Gargano
Journal of molecular modeling, 2017
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A preliminary comparison of structural models for catalytic intermediates of acetylcholinesterase
Dov Barak
Chemico-Biological Interactions, 1999
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Combined QSAR, molecular docking and molecular dynamics study on new Acetylcholinesterase and Butyrylcholinesterase inhibitors
Ismail Ait daoud
Computational biology and chemistry, 2018
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In Silico Comparison of Synthetic and Natural Molecules Bindings with Acetylcholinesterase Enzyme using Molecular Docking
said Ghalem
Journal of Advances in Molecular Biology
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QSAR, docking, dynamic simulation and quantum mechanics studies to explore the recognition properties of cholinesterase binding sites
Arturo Rojo-Domínguez
Chemico-Biological Interactions, 2014
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Molecular Docking and QSAR Studies: Noncovalent Interaction between Acephate Analogous and the Receptor Site of Human Acetylcholinesterase
Hamid Mahzouni, Khodayar Gholivand
Journal of Agricultural and Food Chemistry, 2013
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A Comprehensive Review of Cholinesterase Modeling and Simulation
Jessica Moore
Biomolecules, 2021
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Docking and quantum mechanic studies on cholinesterases and their inhibitors
Arturo Rojo
European Journal of Medicinal Chemistry, 2007
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Dissection of the human acetylcholinesterase active center determinants of substrate specificity. Identification of residues constituting the anionic site, the hydrophobic site, and the acyl pocket
Dov Barak
Journal of Biological Chemistry, 1993
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Molecular docking study of the acetylcholinesterase inhibition
Hanane Boucherit
Current Issues in Pharmacy and Medical Sciences, 2021
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Development of Molecular Probes for the Identification of Extra Interaction Sites in the Mid-Gorge and Peripheral Sites of Butyrylcholinesterase (BuChE). Rational Design of Novel, Selective, and Highly Potent BuChE Inhibitors
bruno Catalanotti
Journal of Medicinal Chemistry, 2005
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Drug-like Leads for Steric Discrimination between Substrate and Inhibitors of Human Acetylcholinesterase
Scott Wildman, Terrone Rosenberry
Chemical Biology & Drug Design, 2011
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Docking, dynamic simulation and quantum mechanics studies of pyrazinamide derivatives as novel inhibitors of Acetylcholinesterase and Butyrylcholinesterase
said Ghalem
2015
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Crystal Structure of Human Butyrylcholinesterase and of Its Complexes with Substrate and Products
Oksana Lockridge
Journal of Biological Chemistry, 2003
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Automated docking of 82 N-benzylpiperidine derivatives to mouse acetylcholinesterase and comparative molecular field analysis with 'natural' alignment
Philippe Bernard
Journal of computer-aided molecular design, 1999
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Targeting acetylcholinesterase: identification of chemical leads by high throughput screening, structure determination and molecular modeling
Anna Linusson
PloS one, 2011
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Molecular docking simulation studies on potent butyrylcholinesterase inhibitors obtained from microbial transformation of dihydrotestosterone
Zaheer Ul-haq
Chemistry Central Journal, 2013
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Dual Binding Site and Selective Acetylcholinesterase Inhibitors Derived from Integrated Pharmacophore Models and Sequential Virtual Screening
C Gopi Mohan
BioMed Research International, 2014
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The ‘aromatic patch’ of three proximal residues in the human acetylcholinesterase active centre allows for versatile interaction modes with inhibitors
Dov Barak
Biochemical Journal, 1998
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The Reactant State for Substrate-Activated Turnover of Acetylthiocholine by Butyrylcholinesterase is a Tetrahedral Intermediate
Yvain Nicolet
Journal of the American Chemical Society, 2005
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Differences in Active Site Gorge Dimensions of Cholinesterases Revealed by Binding of Inhibitors to Human Butyrylcholinesterase
Anshul Saxena
Biochemistry
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Identification of a Novel Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase: In Vitro and In Silico Studies
Silvia Costa
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The discovery of potential acetylcholinesterase inhibitors: A combination of pharmacophore modeling, virtual screening, and molecular docking studies
harshita nigam
Journal of Biomedical Science, 2011
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Molecular Docking Guided Comparative GFA, G/PLS, SVM and ANN Models of Structurally Diverse Dual Binding Site Acetylcholinesterase Inhibitors
Mikko Vainio
Molecular Informatics, 2011
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A Docking Score Function for Estimating Ligand−Protein Interactions: Application to Acetylcholinesterase Inhibition
Gerald Lushington
Journal of Medicinal Chemistry, 2004
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(42) Structure-inhibition relationships in the interaction of butyrylcholinesterase with bambuterol, haloxon and their leaving groups
Zrinka Kovarik
Chemico-Biological Interactions, 2005
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