Targeting Acetylcholinesterase: Identification of Chemical Leads by High Throughput Screening, Structure Determination and Molecular Modeling (Q27675982)

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Targeting acetylcholinesterase: identification of chemical leads by high throughput screening, structure determination and molecular modeling

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English	Targeting Acetylcholinesterase: Identification of Chemical Leads by High Throughput Screening, Structure Determination and Molecular Modeling	scientific article	Targeting acetylcholinesterase: identification of chemical leads by high throughput screening, structure determination and molecular modeling

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scholarly article

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Targeting Acetylcholinesterase: Identification of Chemical Leads by High Throughput Screening, Structure Determination and Molecular Modeling (English)

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high-throughput screening

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author name string

Lotta Berg

1

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C David Andersson

2

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Elisabet Artursson

3

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Andreas Hörnberg

4

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Anna-Karin Tunemalm

5

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Anna Linusson

6

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Fredrik Ekström

7

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language of work or name

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publication date

2011

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6

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11

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e26039

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copyright license

Creative Commons Attribution 4.0 International

30 November 2011

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April 2022 Public Data File from Crossref

copyright status

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Crystallographic snapshots of nonaged and aged conjugates of soman with acetylcholinesterase, and of a ternary complex of the aged conjugate with pralidoxime

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20 March 2017

Structure of HI-6*sarin-acetylcholinesterase determined by X-ray crystallography and molecular dynamics simulation: reactivator mechanism and design

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20 March 2017

Cholinesterase inhibitors for Alzheimer's disease

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20 March 2017

Structural insights into ligand interactions at the acetylcholinesterase peripheral anionic site

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20 March 2017

X-ray structures of Torpedo californica acetylcholinesterase complexed with (+)-huperzine A and (-)-huperzine B: structural evidence for an active site rearrangement

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20 March 2017

Structure of acetylcholinesterase complexed with (-)-galanthamine at 2.3 A resolution

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20 March 2017

The Protein Data Bank

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20 March 2017

Structure of acetylcholinesterase complexed with E2020 (Aricept): implications for the design of new anti-Alzheimer drugs

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20 March 2017

Structure of acetylcholinesterase complexed with the nootropic alkaloid, (-)-huperzine A

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20 March 2017

Free R value: a novel statistical quantity for assessing the accuracy of crystal structures

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20 March 2017

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20 March 2017

Refinement of macromolecular structures by the maximum-likelihood method

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20 March 2017

Structure validation by Calpha geometry: phi,psi and Cbeta deviation

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20 March 2017

PHENIX: building new software for automated crystallographic structure determination

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20 March 2017

WHAT IF: a molecular modeling and drug design program

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20 March 2017

Gaussian docking functions

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20 March 2017

Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy

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20 March 2017

Acetylcholine binding by a synthetic receptor: implications for biological recognition

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20 March 2017

Atomic Structure of Acetylcholinesterase from Torpedo californica : A Prototypic Acetylcholine-Binding Protein

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20 March 2017

A new and rapid colorimetric determination of acetylcholinesterase activity

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3227566

7 April 2017

Multipotent drugs with cholinergic and neuroprotective properties for the treatment of Alzheimer and neuronal vascular diseases. I. Synthesis, biological assessment, and molecular modeling of simple and readily available 2-aminopyridine-, and 2-chlo

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29 September 2017

Statistical molecular design of balanced compound libraries for QSAR modeling

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Pharmacophore-based virtual screening versus docking-based virtual screening: a benchmark comparison against eight targets

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29 September 2017

Comparison of ligand- and structure-based virtual screening on the DUD data set.

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29 September 2017

Entry of oximes into the brain: a review

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29 September 2017

Lead identification of acetylcholinesterase inhibitors-histamine H3 receptor antagonists from molecular modeling

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3227566

29 September 2017

Recent developments in cholinesterases inhibitors for Alzheimer's disease treatment

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3227566

29 September 2017

Comparative performance of several flexible docking programs and scoring functions: enrichment studies for a diverse set of pharmaceutically relevant targets

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3227566

29 September 2017

Virtual ligand screening: strategies, perspectives and limitations

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3227566

29 September 2017

Acetylcholinesterase inhibitors from plants and fungi

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3227566

29 September 2017

Investigation of the binding mode of (-)-meptazinol and bis-meptazinol derivatives on acetylcholinesterase using a molecular docking method

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29 September 2017

Novel cholinesterase inhibitors as future effective drugs for the treatment of Alzheimer's disease

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29 September 2017

Detailed analysis of scoring functions for virtual screening

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3227566

29 September 2017

Deciphering common failures in molecular docking of ligand-protein complexes.

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3227566

29 September 2017

Donepezil hydrochloride (E2020) and other acetylcholinesterase inhibitors

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3227566

29 September 2017

Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes.

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2 June 2018

Study on the stability of the oxime HI 6 in aqueous solution

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2 June 2018

Benchmarking docking and scoring protocol for the identification of potential acetylcholinesterase inhibitors

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27 November 2018

Synthesis, biological evaluation, and molecular modeling of berberine derivatives as potent acetylcholinesterase inhibitors

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3227566

27 November 2018

Reactivation of tabun-hAChE investigated by structurally analogous oximes and mutagenesis

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27 November 2018

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27 November 2018

Homo- and hetero-bivalent edrophonium-like ammonium salts as highly potent, dual binding site AChE inhibitors

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3227566

27 November 2018

Acetylcholinesterases--the structural similarities and differences

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3227566

27 November 2018

Structural changes of phenylalanine 338 and histidine 447 revealed by the crystal structures of tabun-inhibited murine acetylcholinesterase

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27 November 2018

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27 November 2018

General and targeted statistical potentials for protein-ligand interactions.

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27 November 2018

Kinetic analysis of interactions between human acetylcholinesterase, structurally different organophosphorus compounds and oximes

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27 November 2018

Efficient method for high-throughput virtual screening based on flexible docking: discovery of novel acetylcholinesterase inhibitors.

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27 November 2018

Cholinesterase reactivation in vivo with a novel bis-oxime optimized by computer-aided design

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27 November 2018

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Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation

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27 November 2018

Crystal structures of acetylcholinesterase in complex with HI-6, Ortho-7 and obidoxime: structural basis for differences in the ability to reactivate tabun conjugates

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https://pubmed.ncbi.nlm.nih.gov/22140425

12 December 2020

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Identifiers

10.1371/JOURNAL.PONE.0026039

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Consolidated OpenCitations Corpus – April 2017

OpenCitations bibliographic resource ID

2011PLoSO...626039B

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OpenCitations bibliographic resource ID

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Consolidated OpenCitations Corpus – April 2017

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