Computational exploration of zinc binding groups for HDAC inhibition (Q34668407)

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28 February 2020

title

Computational exploration of zinc binding groups for HDAC inhibition (English)

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28 February 2020

1

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28 February 2020

3

Olaf Wiest

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28 February 2020

author name string

Liping Xu

series ordinal

2

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28 February 2020

language of work or name

English

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publication date

29 April 2013

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Journal of Organic Chemistry

28 February 2020

published in

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28 February 2020

volume

78

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28 February 2020

issue

10

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28 February 2020

page(s)

5051-5055

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Selective class IIa histone deacetylase inhibition via a nonchelating zinc-binding group

28 February 2020

cites work

1 reference

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Identifying chelators for metalloprotein inhibitors using a fragment-based approach

7 July 2018

1 reference

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On the inhibition of histone deacetylase 8

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3703144

Exploration of the HDAC2 foot pocket: Synthesis and SAR of substituted N-(2-aminophenyl)benzamides

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3703144

Inside HDAC with HDAC inhibitors

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3703144

Histone deacetylase inhibitors (HDACIs). Structure--activity relationships: history and new QSAR perspectives

7 July 2018

1 reference

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Chemical phylogenetics of histone deacetylases

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3703144

Chelator fragment libraries for targeting metalloproteinases.

7 July 2018

1 reference

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Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions

7 July 2018

1 reference

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Inhibition of histone deacetylases: a pharmacological approach to the treatment of non-cancer disorders.

7 July 2018

1 reference

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Novel structural insights into class I and II histone deacetylases

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3703144

Synthesis and histone deacetylase inhibitory activity of largazole analogs: alteration of the zinc-binding domain and macrocyclic scaffold

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3703144

Synthesis and conformation-activity relationships of the peptide isosteres of FK228 and largazole

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3703144

Syntheses and biological activity of amamistatin B and analogs

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3703144

Rational design of non-hydroxamate histone deacetylase inhibitors

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3703144

Non-hydroxamate histone deacetylase inhibitors

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3703144

A hierarchical approach to all-atom protein loop prediction

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3703144

Phase I clinical trial of histone deacetylase inhibitor: suberoylanilide hydroxamic acid administered intravenously.

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3703144

Structures of a histone deacetylase homologue bound to the TSA and SAHA inhibitors

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3703144

SWISS‐MODEL and the Swiss‐Pdb Viewer: An environment for comparative protein modeling

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3703144

In vivo characterization of hydroxamic acid inhibitors of 5-lipoxygenase.

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3703144

Zinc Chelation with Hydroxamate in Histone Deacetylases Modulated by Water Access to the Linker Binding Channel

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3703144

A toolkit to assist ONIOM calculations.

26 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3703144

Flexibility of Catalytic Zinc Coordination in Thermolysin and HDAC8: A Born-Oppenheimer ab initio QM/MM Molecular Dynamics Study

26 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3703144

Structural origin of selectivity in class II-selective histone deacetylase inhibitors

26 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3703144

Exploration of the internal cavity of histone deacetylase (HDAC) with selective HDAC1/HDAC2 inhibitors (SHI-1:2).

26 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3703144

Potent, selective pyrone-based inhibitors of stromelysin-1.

26 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3703144

Theoretical study revealing the functioning of a novel combination of catalytic motifs in histone deacetylase

26 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3703144

Identification of a potent non-hydroxamate histone deacetylase inhibitor by mechanism-based drug design

26 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3703144

Molecular evolution of the histone deacetylase family: functional implications of phylogenetic analysis.

26 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3703144

The active site of a zinc-dependent metalloproteinase influences the computed pK(a) of ligands coordinated to the catalytic zinc ion.

26 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3703144

Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions

26 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3703144

Energies, Geometries, and Charge Distributions of Zn Molecules, Clusters, and Biocenters from Coupled Cluster, Density Functional, and Neglect of Diatomic Differential Overlap Models

9 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3703144

DFT-based ranking of zinc-binding groups in histone deacetylase inhibitors

9 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3703144

H-Ras peptide and protein substrates bind protein farnesyltransferase as an ionized thiolate

9 December 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/23586590

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

The chemical tuning of a weak zinc binding motif for histone deacetylase using electronic effects

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/23586590

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Zinc binding in HDAC inhibitors: a DFT study

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/23586590

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1021/JO400406G

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23586590 AND SRC:MED&resulttype=core&format=json

28 February 2020

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23586590 AND SRC:MED&resulttype=core&format=json

28 February 2020

PubMed publication ID

23586590

1 reference