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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