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References from Mechanistic insight into Metabolic Activation Mechanism of Aniline Disinfection Byproducts catalyzed by P450 Enzymes from Distinct Species: N-hydroxylation Mechanism. Local targets link to admitted publications; unresolved targets remain external evidence.
Green synthesized Zinc oxide nanoparticles mediated by Thymus pannonicus extract as a novel catalyst in the reduction of aromatic nitro compounds
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Interactions between CYP3A4 and Dietary Polyphenols. Oxidative Med
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Mechanism and structure–reactivity relationships for aromatic hydroxylation by cytochrome P450
10.1039/b410729b · 2004 · External reference
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Quantitative prediction of toxicological points of departure using two-stage machine learning models: A new approach methodology (NAM) for chemical risk assessment
10.1016/j.jhazmat.2024.137071 · 2025 · External reference
Database and review of disinfection by-products since 1974: Constituent elements, molecular weights, and structures
10.1016/j.jhazmat.2023.132792 · 2024 · External reference
Anaerobic Microbial Transformation of Halogenated Aromatics and Fate Prediction Using Electron Density Modeling
10.1021/acs.est.5b00303 · 2015 · External reference
A smooth particle mesh Ewald method
10.1063/1.470117 · 1995 · External reference
Choose Your Own Adventure: A Comprehensive Database of Reactions Catalyzed by Cytochrome P450 BM3 Variants
10.1021/acscatal.4c00086 · 2024 · External reference
Tuning P450 Enzymes as Oxidation Catalysts
10.1021/cs300001x · 2012 · External reference
Unresolved reference
External reference
New Insight into Molecular Mechanism of P450-Catalyzed Metabolism of Emerging Contaminants and Its Consequence for Human Health: A Case Study of Preservative Methylparaben
10.1016/j.envint.2023.107890 · 2023 · External reference
Mechanisms of Cytochrome P450-Catalyzed Oxidations
10.1021/acscatal.8b03401 · 2018 · External reference
Applying Mechanisms of Chemical Toxicity to Predict Drug Safety
10.1021/tx600260a · 2007 · External reference
Formation and Cytotoxicity of Halophenylacetamides: A New Group of Nitrogenous Aromatic Halogenated Disinfection Byproducts in Drinking Water
10.1021/acs.est.1c08419 · 2022 · External reference
Molecular Mechanism of Phase I and Phase II Drug‐Metabolizing Enzymes: Implications for Detoxification
10.1016/s0074-7696(06)60002-8 · 2007 · External reference
Model and Mechanism: N‐Hydroxylation of Primary Aromatic Amines by Cytochrome P450
10.1002/anie.201204116 · 2013 · External reference
CYTOCHROME P450 ACTIVATION OF ARYLAMINES AND HETEROCYCLIC AMINES
10.1146/annurev.pharmtox.45.120403.100010 · 2005 · External reference
Sample-size dependence of validation parameters in linear regression models and in QSAR
10.1080/1062936x.2021.1890208 · 2021 · External reference
How Does Product Isotope Effect Prove the Operation of a Two-State “Rebound” Mechanism in C−H Hydroxylation by Cytochrome P450?
10.1021/ja036906x · 2003 · External reference
Characterization and Engineering of a Fungal Poly(ethylene terephthalate) Hydrolyzing Enzyme fromAspergillus fumigatiaffinis
10.1021/acscatal.4c00299 · 2024 · External reference
Down-regulation of TET2 inhibits testosterone synthesis in offspring mice exposed to DBP during pregnancy through LH/cAMP/PKA/StAR signaling mediated by LHR
10.1016/j.ecoenv.2025.118025 · 2025 · External reference
Detoxification of 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP) by cytochrome P450 enzymes: A theoretical investigation
10.1016/j.jinorgbio.2015.10.009 · 2016 · External reference
The occurrence, characteristics, transformation and control of aromatic disinfection by-products: A review
10.1016/j.watres.2020.116076 · 2020 · External reference
Occurrence, stability and cytotoxicity of halobenzamides: A new group of nitrogenous disinfection byproducts in drinking water
10.1016/j.watres.2023.120670 · 2023 · External reference
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10.1201/9781420007282-1 · External reference
The mechanisms of self-inhibited reactions during hydroxyl radical-induced degradation of aniline disinfection by products
10.1016/j.jhazmat.2025.138568 · 2025 · External reference
10.1145/3125571.3125585
10.1145/3125571.3125585 · External reference
ChemShell-a modular software package for QM/MM simulations
10.1002/wcms.1163 · 2014 · External reference
Mechanism of Oxidation Reactions Catalyzed by Cytochrome P450 Enzymes
10.1021/cr020443g · 2004 · External reference
Prioritization of unregulated disinfection by-products in drinking water distribution systems for human health risk mitigation: A critical review
10.1016/j.watres.2018.09.054 · 2018 · External reference
Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects
10.1016/0301-0104(81)85090-2 · 1981 · External reference
Mechanism-Based Inactivation of Cytochrome P450 Enzymes: Computational Insights
10.1021/acs.chemrestox.0c00483 · 2021 · External reference
Mordred: a molecular descriptor calculator
10.1186/s13321-018-0258-y · 2018 · External reference
Human cytochrome-P450 enzymes metabolize N-(2-methoxyphenyl)hydroxylamine, a metabolite of the carcinogens o-anisidine and o-nitroanisole, thereby dictating its genotoxicity
10.1016/j.mrgentox.2011.09.010 · 2011 · External reference
Structural basis for plant lutein biosynthesis from α-carotene
10.1073/pnas.2001806117 · 2020 · External reference
A Caution Regarding Rules of Thumb for Variance Inflation Factors
10.1007/s11135-006-9018-6 · 2007 · External reference
The Experimentally Elusive Oxidant of Cytochrome P450: A Theoretical “Trapping” Defining More Closely the “Real” Species
10.1002/1439-7633(20011105)2:11<848::aid-cbic848>3.0.co;2-0 · 2001 · External reference
PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pK a Predictions
10.1021/ct100578z · 2011 · External reference
Hydrocarbon Hydroxylation by Cytochrome P450 Enzymes
10.1021/cr9002193 · 2010 · External reference
Toxicology laboratory analysis and human exposure to p-chloroaniline
10.1080/15563650801971390 · 2009 · External reference
Electronic properties of pentacoordinated heme complexes in cytochrome P450 enzymes: search for an Fe(i) oxidation state
10.1039/b911966c · 2009 · External reference
Perspective on Quantitative Structure–Toxicity Relationship (QSTR) Models to Predict Hepatic Biotransformation of Xenobiotics
10.3390/livers3030032 · 2023 · External reference
Survey of Human Oxidoreductases and Cytochrome P450 Enzymes Involved in the Metabolism of Xenobiotic and Natural Chemicals
10.1021/tx500444e · 2015 · External reference
Be aware of error measures. Further studies on validation of predictive QSAR models
10.1016/j.chemolab.2016.01.008 · 2016 · External reference
Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes
10.1021/cr030722j · 2005 · External reference
DL_POLY_2.0: A general-purpose parallel molecular dynamics simulation package
10.1016/s0263-7855(96)00043-4 · 1996 · External reference
Monocyclic aromatic amines as potential human carcinogens: old is new again
10.1093/carcin/bgp267 · 2010 · External reference
Spin-Forbidden Ligand Binding to the Ferrous−Heme Group: Ab Initio and DFT Studies
10.1021/jp064091j · 2007 · External reference
Beware of External Validation! - A Comparative Study of Several Validation Techniques used in QSAR Modelling
10.2174/1573409914666180426144304 · 2018 · External reference
Novel o-Toluidine Metabolite in Rat Urine Associated with Urinary Bladder Carcinogenesis
10.1021/acs.chemrestox.0c00098 · 2020 · External reference
AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
10.1002/jcc.21334 · 2010 · External reference
Increased Adverse Effects During Metabolic Transformation of Short-Chain Chlorinated Paraffins by Cytochrome P450: A Theoretical Insight into 1-Chlorodecane
2020 · External reference
Sulfadiazine chlorination disinfection by-products in constructed wetlands: Identification of biodegradation products and inference of transformation pathways
10.1016/j.envpol.2024.123310 · 2024 · External reference
Degradation products and transformation pathways of sulfamethoxazole chlorination disinfection by-products in constructed wetlands
10.1016/j.envres.2024.118343 · 2024 · External reference
New Insights into Trihalomethane and Haloacetic Acid Formation Potentials: Correlation with the Molecular Composition of Natural Organic Matter in Source Water
10.1021/acs.est.6b04817 · 2017 · External reference
A Review of Biomonitoring of Phthalate Exposures
10.3390/toxics7020021 · 2019 · External reference
Mechanism of unprecedented hydroxyl radical production and site-specific oxidative DNA damage by photoactivation of the classic arylhydroxamic acid carcinogens
2019 · External reference
Occurrence and degradation characteristics of dibutyl phthalate (DBP) and di-(2-ethylhexyl) phthalate (DEHP) in typical agricultural soils of China
10.1016/j.scitotenv.2008.01.001 · 2008 · External reference
Identification, Formation, and Predicted Toxicity of Halogenated DBPs Derived from Tannic Acid and Its Biodegradation Products
10.1021/acs.est.9b03073 · 2019 · External reference
First Insight into the Formation ofIn Vivo Transformation Products of 2-Ethylhexyl diphenyl phosphate in Zebrafish and Prediction of Their Potential Toxicities
10.1021/acs.est.2c05506 · 2023 · External reference
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
10.1103/physrevb.37.785 · 1988 · External reference
System-Size Dependence of Diffusion Coefficients and Viscosities from Molecular Dynamics Simulations with Periodic Boundary Conditions
10.1021/jp0477147 · 2004 · External reference
Identification, Occurrence, and Cytotoxicity of Haloanilines: A New Class of Aromatic Nitrogenous Disinfection Byproducts in Chloraminated and Chlorinated Drinking Water
10.1021/acs.est.1c07375 · 2022 · External reference
QSAR-enhanced machine learning for mechanistic insights and real-time prediction of DBPs in drinking water distribution systems
10.1016/j.watres.2025.125241 · 2026 · External reference
In Silico simulation of Cytochrome P450-Mediated metabolism of aromatic amines: A case study of N-Hydroxylation
10.1016/j.ecoenv.2022.113544 · 2022 · External reference
Mechanistic Insights into Interactions between Bacterial Class I P450 Enzymes and Redox Partners
10.1021/acscatal.8b02913 · 2018 · External reference
Biotransformation and toxicity attenuation of 2,6-Dichlorobenzoquinone in simulated human gastrointestinal conditions: Insights from a systematic in vitro study
10.1016/j.jhazmat.2025.139663 · 2025 · External reference
