Strategies for Assessing Acceptable Intakes for Novel N-Nitrosamines Derived from Active Pharmaceutical Ingredients

DJ Ponting, KL Dobo, MO Kenyon… - Journal of Medicinal …, 2022 - ACS Publications
The detection of N-nitrosamines, derived from solvents and reagents and, on occasion, the
active pharmaceutical ingredient (API) at higher than acceptable levels in drug products, has …

What makes a potent nitrosamine? Statistical validation of expert-derived structure–activity relationships

R Thomas, RE Tennant, AAF Oliveira… - Chemical research in …, 2022 - ACS Publications
The discovery of carcinogenic nitrosamine impurities above the safe limits in
pharmaceuticals has led to an urgent need to develop methods for extending structure …

Cytotoxicity of nitrogenous disinfection byproducts: A combined experimental and computational study

H Hong, Y Lu, X Zhu, Q Wu, L Jin, Z Jin, X Wei… - Science of The Total …, 2023 - Elsevier
Nitrogenous disinfection byproducts (N-DBPs), such as halocetamides (HAcAms),
haloacetonitriles (HANs) and halonitromethanes (HNMs), are emerging DBPs in drinking …

Effects of surface morphology on alginate adhesion: molecular insights into membrane fouling based on XDLVO and DFT analysis

R Li, Y Lou, Y Xu, G Ma, BQ Liao, L Shen, H Lin - Chemosphere, 2019 - Elsevier
While surface morphology is the key parameter affecting membrane performance, its exact
roles on membrane fouling have not well unveiled. In this study, effects of membrane surface …

Predicting DNA-reactivity of N-nitrosamines: a quantum chemical approach

J Wenzel, F Schmidt, M Blumrich… - Chemical research in …, 2022 - ACS Publications
N-Nitrosamines (NAs) are a class of reactive organic chemicals that humans may be
exposed to from environmental sources, food but also impurities in pharmaceutical …

[HTML][HTML] New insight into molecular mechanism of P450-Catalyzed metabolism of emerging contaminants and its consequence for human health: A case study of …

Y Gao, X Hu, C Deng, M Wang, X Niu, N Luo, Y Ji… - Environment …, 2023 - Elsevier
Hydroxylated metabolites in the living body are considered as a potential biomarker of
exposure to emerging contaminations (ECs) and breast cancer, but their formation …

Insight into the interaction mechanism of nicotine, NNK, and NNN with cytochrome P450 2A13 based on molecular dynamics simulation

J Neves Cruz, M Santana de Oliveira… - Journal of Chemical …, 2019 - ACS Publications
Tobacco smoke contains various cancer-causing toxic substances, including nicotine and
nitrosamines 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK) and N …

Mechanistic aspects of reactive metabolite formation in clomethiazole catalyzed biotransformation by cytochrome P450 enzymes

EM Kamel, AM Tawfeek, AA El-Bassuony… - Organic & …, 2023 - pubs.rsc.org
Clomethiazole (CLM), a sedative and anticonvulsant drug, is commonly employed for the
treatment of alcohol withdrawal syndrome because it suppresses cytochrome P450 (P450) …

Enantioselective metabolism of novel chiral insecticide Paichongding by human cytochrome P450 3A4: A computational insight

G Ma, Q Wang, K Ma, Y Chen, J Lu, J Zhang… - Environmental …, 2023 - Elsevier
As a novel chiral neonicotinoid insecticide, Paichongding (IPP) has been widely applied in
agriculture due to its excellent insecticidal activity. However, the enantioselective …

Increased adverse effects during metabolic transformation of short-chain chlorinated paraffins by cytochrome P450: A theoretical insight into 1-chlorodecane

M Wang, Y Gao, G Li, T An - Journal of Hazardous Materials, 2021 - Elsevier
Short-chain chlorinated paraffins (SCCPs), frequently detected in human tissues or organs,
can result in threat to human health by disturbing normal metabolism. However, their …