(Q51580871)

7 April 2018

title

Predicting Michael-acceptor reactivity and toxicity through quantum chemical transition-state calculations. (English)

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7 April 2018

author

Gerrit Schüürmann

series ordinal

3

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7 April 2018

author name string

Denis Mulliner

series ordinal

1

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7 April 2018

Dominik Wondrousch

series ordinal

2

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7 April 2018

publication date

3 November 2011

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7 April 2018

Organic and Biomolecular Chemistry

published in

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7 April 2018

volume

9

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7 April 2018

issue

24

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7 April 2018

page(s)

8400-8412

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7 April 2018

Recognition and activation by ureas and thioureas: stereoselective reactions using ureas and thioureas as hydrogen-bonding donors

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Michael addition reactions in macromolecular design for emerging technologies

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Allergic contact dermatitis--formation, structural requirements, and reactivity of skin sensitizers

21 January 2018

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Kinetic glutathione chemoassay to quantify thiol reactivity of organic electrophiles--application to alpha,beta-unsaturated ketones, acrylates, and propiolates

21 January 2018

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Thiol reactivity and its impact on the ciliate toxicity of α,β-unsaturated aldehydes, ketones, and esters

21 January 2018

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Acute and chronic toxicity toward the bacteria Vibrio fischeri of organic narcotics and epoxides: structural alerts for epoxide excess toxicity

21 January 2018

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Epoxide and thiirane toxicity in vitro with the ciliates Tetrahymena pyriformis: structural alerts indicating excess toxicity.

21 January 2018

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Evidence that amyloid beta-peptide-induced lipid peroxidation and its sequelae in Alzheimer's disease brain contribute to neuronal death

21 January 2018

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Cellular mechanisms of redox cell signalling: role of cysteine modification in controlling antioxidant defences in response to electrophilic lipid oxidation products

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Combined proteomic approaches for the identification of specific amino acid residues modified by 4-hydroxy-2-nonenal under physiological conditions

21 January 2018

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Covalent adduction of human serum albumin by 4-hydroxy-2-nonenal: kinetic analysis of competing alkylation reactions.

21 January 2018

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Anti-inflammatory cyclopentenone prostaglandins are direct inhibitors of IkappaB kinase

21 January 2018

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Noxious compounds activate TRPA1 ion channels through covalent modification of cysteines

21 January 2018

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Potency of Michael reaction acceptors as inducers of enzymes that protect against carcinogenesis depends on their reactivity with sulfhydryl groups

21 January 2018

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Use of genotoxicity information in the development of integrated testing strategies (ITS) for skin sensitization

21 January 2018

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Mechanistic study of the reaction of thiol-containing enzymes with alpha,beta-unsaturated carbonyl substrates by computation and chemoassays

21 January 2018

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Reactivity profiling: covalent modification of single nucleophile peptides for skin sensitization risk assessment.

21 January 2018

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High throughput kinetic profiling approach for covalent binding to peptides: application to skin sensitization potency of Michael acceptor electrophiles.

21 January 2018

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Chemical reactivity measurements: potential for characterization of respiratory chemical allergens

21 January 2018

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Examination of Michael addition reactivity towards glutathione by transition-state calculations

21 January 2018

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Structure-toxicity relationships for the effects to Tetrahymena pyriformis of aliphatic, carbonyl-containing, alpha,beta-unsaturated chemicals

21 January 2018

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Abiotic sulfhydryl reactivity: a predictor of aquatic toxicity for carbonyl-containing alpha,beta-unsaturated compounds.

21 January 2018

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Formation of categories from structure-activity relationships to allow read-across for risk assessment: toxicity of alpha,beta-unsaturated carbonyl compounds

21 January 2018

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Trends in structure-toxicity relationships for carbonyl-containing alpha,beta-unsaturated compounds

21 January 2018

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Partial Least Squares Modelling of the Acute Toxicity of Aliphatic Compounds to Tetrahymena pyriformis

21 January 2018

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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

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A new mixing of Hartree–Fock and local density‐functional theories

21 January 2018

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External validation and prediction employing the predictive squared correlation coefficient test set activity mean vs training set activity mean.

21 January 2018

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Local Electrophilicity Predicts the Toxicity-Relevant Reactivity of Michael Acceptors

21 January 2018

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Prediction of Michael-Type Acceptor Reactivity toward Glutathione

21 January 2018

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21 January 2018

Identifiers

DOI

10.1039/C1OB06065A

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7 April 2018

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7 April 2018