Mechanism-Based Insights into Removing the Mutagenicity of Aromatic Amines by Small Structural Alterations

Exploring the SAR of the β-Ketoacyl-ACP Synthase Inhibitor GSK3011724A and Optimization around a Genotoxic Metabolite

(2020) Fraser Cunningham et al.   ACS Infectious Diseases

One‐Pot Synthesis of Chiral N ‐Arylamines by Combining Biocatalytic Aminations with Buchwald–Hartwig N ‐Arylation

(2020) Sebastian C. Cosgrove et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Discovery of the potent non-steroidal glucocorticoid receptor modulator BAY 1003803 as clinical candidate

(2020) Markus Berger et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Density Functional Theory in the Prediction of Mutagenicity: A Perspective

(2020) Piers A. Townsend et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Comparison of computational chemistry methods for the discovery of quinone-based electroactive compounds for energy storage

(2020) Qi Zhang et al.   Scientific Reports

Discovery and Early Clinical Development of an Inhibitor of 5-Lipoxygenase Activating Protein (AZD5718) for Treatment of Coronary Artery Disease

(2019) Daniel Pettersen et al.   JOURNAL OF MEDICINAL CHEMISTRY

Kinetic Evaluation of Dye Decolorization by Fenton Processes in the Presence of 3-Hydroxyanthranilic Acid

(2019) Santana et al.   International Journal of Environmental Research and Public Health

Discovery of the Oral Leukotriene C4 Synthase Inhibitor (1S,2S)-2-({5-[(5-Chloro-2,4-difluorophenyl)(2-fluoro-2-methylpropyl)amino]-3-methoxypyrazin-2-yl}carbonyl)cyclopropanecarboxylic Acid (AZD9898) as a New Treatment for Asthma

(2019) Magnus Munck af Rosenschöld et al.   JOURNAL OF MEDICINAL CHEMISTRY

Systematic Approach to Organizing Structural Alerts for Reactive Metabolite Formation from Potential Drugs

(2018) Alf Claesson et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Theoretical studies of the second step of the nitric oxide synthase reaction: Electron tunneling prevents uncoupling

(2018) Igor Shamovsky et al.   JOURNAL OF INORGANIC BIOCHEMISTRY

Metabolic Activation of the Cooked Meat Carcinogen 2-Amino-1-Methyl-6-Phenylimidazo[4,5-b]Pyridine in Human Prostate

(2018) Medjda Bellamri et al.   TOXICOLOGICAL SCIENCES

A promiscuous cytochrome P450 aromatic O-demethylase for lignin bioconversion

(2018) Sam J. B. Mallinson et al.   Nature Communications

Mechanisms of Cytochrome P450-Catalyzed Oxidations

(2018) F. Peter Guengerich   ACS Catalysis

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

(2017) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Discovery of indazole ethers as novel, potent, non-steroidal glucocorticoid receptor modulators

(2016) Martin Hemmerling et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Reactive Metabolites: Current and Emerging Risk and Hazard Assessments

(2016) Richard A. Thompson et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Extending (Q)SARs to incorporate proprietary knowledge for regulatory purposes: A case study using aromatic amine mutagenicity

(2016) Ernst Ahlberg et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

A knowledge-based expert rule system for predicting mutagenicity (Ames test) of aromatic amines and azo compounds

(2016) Domenico Gadaleta et al.   TOXICOLOGY

Mechanism of the N-Hydroxylation of Primary and Secondary Amines by Cytochrome P450

(2015) Signe T. Seger et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Mechanisms of estrogen carcinogenesis: The role of E2/E1–quinone metabolites suggests new approaches to preventive intervention – A review

(2015) James D. Yager   STEROIDS

Theoretical Studies of the Mechanism of N-Hydroxylation of Primary Aromatic Amines by Cytochrome P450 1A2: Radicaloid or Anionic?

(2014) Lena Ripa et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Trends in predicted chemoselectivity of cytochrome P450 oxidation: B3LYP barrier heights for epoxidation and hydroxylation reactions

(2014) Patrik Rydberg et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Experimental Testing of Quantum Mechanical Predictions of Mutagenicity: Aminopyrazoles

(2013) Andrew G. Leach et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences

(2013) Art D. Bochevarov et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Antimicrobial activity of metals: mechanisms, molecular targets and applications

(2013) Joseph A. Lemire et al.   NATURE REVIEWS MICROBIOLOGY

Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies

(2013) Gino A. DiLabio et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Model and Mechanism: N-Hydroxylation of Primary Aromatic Amines by Cytochrome P450

(2012) Li Ji et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

PHASE II DRUG METABOLIZING ENZYMES

(2012) Petra Jancova et al.   BIOMEDICAL PAPERS-OLOMOUC

Theoretical Studies of Chemical Reactivity of Metabolically Activated Forms of Aromatic Amines toward DNA

(2012) Igor Shamovsky et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Comparison of QSARs and Characterization of Structural Basis of Bioactivity Using Partial Order Theory and Formal Concept Analysis: A Case Study with Mutagenicity

(2012) Guillermo Restrepo et al.   Current Computer-Aided Drug Design

Theoretical Study of the Cytochrome P450 Mediated Metabolism of Phosphorodithioate Pesticides

(2012) Patrik Rydberg   Journal of Chemical Theory and Computation

Effects of Dispersion in Density Functional Based Quantum Mechanical/Molecular Mechanical Calculations on Cytochrome P450 Catalyzed Reactions

(2012) Richard Lonsdale et al.   Journal of Chemical Theory and Computation

Rationally Designing Safer Anilines: The Challenging Case of 4-Aminobiphenyls

(2012) Alan M. Birch et al.   JOURNAL OF MEDICINAL CHEMISTRY

Avoidance of the Ames test liability for aryl–amines via computation

(2011) Patrick McCarren et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Metabolism and Biomarkers of Heterocyclic Aromatic Amines in Molecular Epidemiology Studies: Lessons Learned from Aromatic Amines

(2011) Robert J. Turesky et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions

(2011) Ewa Papajak et al.   Journal of Chemical Theory and Computation

Explanation for Main Features of Structure–Genotoxicity Relationships of Aromatic Amines by Theoretical Studies of Their Activation Pathways in CYP1A2

(2011) Igor Shamovsky et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An investigation into pharmaceutically relevant mutagenicity data and the influence on Ames predictive potential

(2011) Patrick McCarren et al.   Journal of Cheminformatics

The computational prediction of genotoxicity

(2010) Russell T Naven et al.   Expert Opinion on Drug Metabolism & Toxicology

Mechanisms of oxidative DNA damage induced by carcinogenic arylamines

(2010) Mariko Murata   Frontiers in Bioscience-Landmark

An in Silico Method for Predicting Ames Activities of Primary Aromatic Amines by Calculating the Stabilities of Nitrenium Ions

(2010) Jörg Bentzien et al.   Journal of Chemical Information and Modeling

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Diffuse Basis Sets for Density Functional Theory

(2010) Ewa Papajak et al.   Journal of Chemical Theory and Computation

Accuracy of Electron Affinities of Atoms in Approximate Density Functional Theory

(2010) Donghyung Lee et al.   Journal of Physical Chemistry Letters

Predicting Mutagenicity of Aromatic Amines by Various Machine Learning Approaches

(2010) Max K. Leong et al.   TOXICOLOGICAL SCIENCES

Insights into the Substrate Specificity, Inhibitors, Regulation, and Polymorphisms and the Clinical Impact of Human Cytochrome P450 1A2

(2009) Shu-Feng Zhou et al.   AAPS Journal

Monocyclic aromatic amines as potential human carcinogens: old is new again

(2009) P. L. Skipper et al.   CARCINOGENESIS

Hydrocarbon Hydroxylation by Cytochrome P450 Enzymes

(2009) Paul R. Ortiz de Montellano   CHEMICAL REVIEWS

The role of catechols and free radicals in benzene toxicity: An oxidative DNA damage pathway

(2009) George Barreto et al.   ENVIRONMENTAL AND MOLECULAR MUTAGENESIS

Structural motifs modulating the carcinogenic risk of aromatic amines

(2009) Romualdo Benigni et al.   ENVIRONMENTAL AND MOLECULAR MUTAGENESIS

Benchmark Data Set for in Silico Prediction of Ames Mutagenicity

(2009) Katja Hansen et al.   Journal of Chemical Information and Modeling

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

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

EPR and ENDOR Characterization of the Reactive Intermediates in the Generation of NO by Cryoreduced Oxy-Nitric Oxide Synthase fromGeobacillus stearothermophilus§

(2009) Roman Davydov et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

CYP1A2 is the major isoform responsible for paeonolO-demethylation in human liver microsomes

(2009) H.-X. Liu et al.   XENOBIOTICA

Comparison of metabolite profiles generated in Aroclor-induced rat liver and human liver subcellular fractions: Considerations for in vitro genotoxicity hazard assessment

(2008) R. Scott Obach et al.   ENVIRONMENTAL AND MOLECULAR MUTAGENESIS

Comparison of some representative density functional theory and wave function theory methods for the studies of amino acids

(2008) Wenbo Yu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Carcinogenic carbocyclic and heterocyclic aromatic amines: A DFT study concerning their mutagenic potency

(2008) Gabriela L. Borosky   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS