Latest Articles of Chemical Research in Toxicology


Molecular Modeling of the Major DNA Adduct Formed from the Food Mutagen Ochratoxin A in NarI 2-base Deletion Duplexes: Impact of Sequence Context and Adduct Ionization on Conformational Preference and Mutagenicity 10.1021/acs.chemrestox.7b00103 2017-07-18 Exposure to ochratoxin A (OTA), a possible human carcinogen, leads to many different DNA mutations. As a first step toward understanding the structural basis of OTA-induced mutagenicity, the present work uses a robust computational approach and a slipped muta...
Carboxylate Counteranions in Electronic Cigarette Liquids: Influence on Nicotine Emissions 10.1021/acs.chemrestox.7b00090 2017-07-18 The wide pH range reported for electronic cigarette (ECIG) liquids indicates that nicotine may be present in one or more chemical forms. The nicotine form affects the bioavailability and delivery of nicotine from inhaled products. Protonated nicotine is norma...
Association of a Platinum Complex to a G-Quadruplex Ligand Enhances Telomere Disruption 10.1021/acs.chemrestox.7b00131 2017-07-18 Telomeres protect the ends of chromosomes against illegitimate recombination and repair. They can be targets for G-quadruplex ligands and platinum complexes due to their repeated G-rich sequences. Protection of telomeres is ensured by a complex of six protein...
Ultraperformance Liquid Chromatography Tandem Mass Spectrometry Method To Determine Formaldehyde Hemoglobin Adducts in Humans as Biomarker for Formaldehyde Exposure 10.1021/acs.chemrestox.7b00114 2017-07-17 Formaldehyde (FA) is an environmental chemical classified as a human carcinogen. It is highly reactive and can bind covalently with hemoglobin (Hb) to produce Hb adducts. Measurement of these Hb adducts provides valuable information about exposure to this che...
Rapid and Convenient Oxidative Release of Thiol-Conjugated Forms of Microcystins for Chemical Analysis 10.1021/acs.chemrestox.7b00121 2017-07-17 Microcystins are potent cyclic heptapeptide toxins found in some cyanobacteria, and usually contain an α,β-unsaturated carbonyl group that is readily conjugated to thiol-containing amino acids, peptides, and proteins in vivo and in vitro. Methods for deconjug...
A Model To Estimate the Sources of Tobacco-Specific Nitrosamines in Cigarette Smoke 10.1021/acs.chemrestox.7b00046 2017-07-17 Tobacco-specific nitrosamines (TSNAs) are one of the most extensively and continually studied classes of compounds found in tobacco and cigarette smoke.1−5 The TSNAs N-nitrosonornicotine (NNN) and 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK) have been...
THE STREET-LIKE SYNTHESIS OF KROKODIL RESULTS IN THE FORMATION OF AN ENLARGED CLUSTER OF KNOWN AND NEW MORPHINANS WITH THERAPEUTIC POTENTIAL 10.1021/acs.chemrestox.7b00126 2017-07-14 “Krokodil” is the street name for a homemade injectable drug that has been used as a cheap substitute for heroin. Codeine is the opioid starting material for krokodil synthesis and desomorphine is the opioid claimed to be the main component of krokodil and th...
In Silico Prediction of the Toxic Potential of Lupeol 10.1021/acs.chemrestox.7b00070 2017-07-13 Lupeol is a natural triterpenoid found in many plant species such as mango. This compound is the principal active component of many traditional herbal medicines. In the past decade, a considerable number of publications dealt with lupeol and its analogues due...
Development of Theoretical Descriptors for Cytotoxicity Evaluation of Metallic Nanoparticles 10.1021/acs.chemrestox.7b00026 2017-07-10 Motivated by the recent development of quantitative structure–activity relationship (QSAR) methods in the area of nanotoxicology, we proposed an approach to develop additional descriptors based on results of first-principles calculations. For the evaluation o...
N6-Formyllysine as a biomarker of formaldehyde exposure: Formation and loss of N6-formyllysine in nasal epithelium in long-term, low-dose inhalation studies in rats 10.1021/acs.chemrestox.7b00075 2017-07-10 Exposure to both endogenous and exogenous formaldehyde has been established to be carcinogenic, likely by virtue of forming nucleic acid and proteins adducts such as N6-formyllysine. To better assess N6-formyllysine as a biomarker of formaldehyde exposure, we...

Molecular Modeling of the Major DNA Adduct Formed from the Food Mutagen Ochratoxin A in NarI 2-base Deletion Duplexes: Impact of Sequence Context and Adduct Ionization on Conformational Preference and Mutagenicity

10.1021/acs.chemrestox.7b00103

2017-07-18

Exposure to ochratoxin A (OTA), a possible human carcinogen, leads to many different DNA mutations. As a first step toward understanding the structural basis of OTA-induced mutagenicity, the present work uses a robust computational approach and a slipped muta...

Carboxylate Counteranions in Electronic Cigarette Liquids: Influence on Nicotine Emissions

10.1021/acs.chemrestox.7b00090

2017-07-18

The wide pH range reported for electronic cigarette (ECIG) liquids indicates that nicotine may be present in one or more chemical forms. The nicotine form affects the bioavailability and delivery of nicotine from inhaled products. Protonated nicotine is norma...

Association of a Platinum Complex to a G-Quadruplex Ligand Enhances Telomere Disruption

10.1021/acs.chemrestox.7b00131

2017-07-18

Telomeres protect the ends of chromosomes against illegitimate recombination and repair. They can be targets for G-quadruplex ligands and platinum complexes due to their repeated G-rich sequences. Protection of telomeres is ensured by a complex of six protein...

Ultraperformance Liquid Chromatography Tandem Mass Spectrometry Method To Determine Formaldehyde Hemoglobin Adducts in Humans as Biomarker for Formaldehyde Exposure

10.1021/acs.chemrestox.7b00114

2017-07-17

Formaldehyde (FA) is an environmental chemical classified as a human carcinogen. It is highly reactive and can bind covalently with hemoglobin (Hb) to produce Hb adducts. Measurement of these Hb adducts provides valuable information about exposure to this che...

Rapid and Convenient Oxidative Release of Thiol-Conjugated Forms of Microcystins for Chemical Analysis

10.1021/acs.chemrestox.7b00121

2017-07-17

Microcystins are potent cyclic heptapeptide toxins found in some cyanobacteria, and usually contain an α,β-unsaturated carbonyl group that is readily conjugated to thiol-containing amino acids, peptides, and proteins in vivo and in vitro. Methods for deconjug...

A Model To Estimate the Sources of Tobacco-Specific Nitrosamines in Cigarette Smoke

10.1021/acs.chemrestox.7b00046

2017-07-17

Tobacco-specific nitrosamines (TSNAs) are one of the most extensively and continually studied classes of compounds found in tobacco and cigarette smoke.1−5 The TSNAs N-nitrosonornicotine (NNN) and 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK) have been...

THE STREET-LIKE SYNTHESIS OF KROKODIL RESULTS IN THE FORMATION OF AN ENLARGED CLUSTER OF KNOWN AND NEW MORPHINANS WITH THERAPEUTIC POTENTIAL

10.1021/acs.chemrestox.7b00126

2017-07-14

“Krokodil” is the street name for a homemade injectable drug that has been used as a cheap substitute for heroin. Codeine is the opioid starting material for krokodil synthesis and desomorphine is the opioid claimed to be the main component of krokodil and th...

In Silico Prediction of the Toxic Potential of Lupeol

10.1021/acs.chemrestox.7b00070

2017-07-13

Lupeol is a natural triterpenoid found in many plant species such as mango. This compound is the principal active component of many traditional herbal medicines. In the past decade, a considerable number of publications dealt with lupeol and its analogues due...

Development of Theoretical Descriptors for Cytotoxicity Evaluation of Metallic Nanoparticles

10.1021/acs.chemrestox.7b00026

2017-07-10

Motivated by the recent development of quantitative structure–activity relationship (QSAR) methods in the area of nanotoxicology, we proposed an approach to develop additional descriptors based on results of first-principles calculations. For the evaluation o...

N6-Formyllysine as a biomarker of formaldehyde exposure: Formation and loss of N6-formyllysine in nasal epithelium in long-term, low-dose inhalation studies in rats

10.1021/acs.chemrestox.7b00075

2017-07-10

Exposure to both endogenous and exogenous formaldehyde has been established to be carcinogenic, likely by virtue of forming nucleic acid and proteins adducts such as N6-formyllysine. To better assess N6-formyllysine as a biomarker of formaldehyde exposure, we...