Binding Mechanism of Nitro Musks to Human Lactoferrin: Multispectral Approach, Docking and Molecular Dynamics Simulation DOI Open Access

Zemeng Li,

Mengjie Shi,

Hongyan Liu

et al.

Chemistry & Biodiversity, Journal Year: 2024, Volume and Issue: 21(12)

Published: Aug. 28, 2024

Abstract Nitro musks are highly bioaccumulative and potentially carcinogenic, commonly used as additives in fabric softeners, detergents, other household products. Furthermore, these substances have been detected breast milk human adipose tissue, posing a risk of direct exposure to pregnant women infants. Human lactoferrin (HLF) is abundant colostrum, plays an important role the non‐specific immune system body. In this study, mechanisms action two nitro musk compounds, typical examples synthetic musks, with HLF were investigated using molecular docking, dynamics simulation multispectral methods. The fluorescence findings demonstrated that quenched intrinsic through static quenching. Thermodynamic analysis binding parameters suggested hydrophobic interactions acted synergistically formation complex. Moreover, analyses utilizing techniques, such Fourier transform infrared (FTIR) spectroscopy, validated microenvironment structure altered presence musks. Finally, docking simulations employed explore specific mode assess stability These may provide reference for assessing health risks

Language: Английский

An overview of the enantioselective determination of musk fragrances in environmental samples DOI
Laura Martín-Pozo, Carmen Mejías, Marina Arenas

et al.

Comprehensive analytical chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

Language: Английский

Citations

0

Advances in the application of covalent organic frameworks as solid phase microextraction coating materials for environmental organic pollutant detection DOI
Yingying Wang,

Lan He,

Weijie Wei

et al.

Chemical Engineering Science, Journal Year: 2025, Volume and Issue: unknown, P. 121758 - 121758

Published: April 1, 2025

Language: Английский

Citations

0

Comprehensive screening of the contaminants in feeds and gilthead sea Bream (Sparus aurata) fillets by GC and LC coupled to HRMS technique DOI Creative Commons
M. P. González-Hernández, Tania Portolés, Samia Mokh

et al.

Microchemical Journal, Journal Year: 2025, Volume and Issue: unknown, P. 113854 - 113854

Published: May 1, 2025

Language: Английский

Citations

0

AQUA-GAPS/MONET-Derived Concentrations and Trends of PAHs and Polycyclic Musks across Global Waters DOI
Rainer Lohmann, Branislav Vrana, Derek C. G. Muir

et al.

Environmental Science & Technology, Journal Year: 2024, Volume and Issue: unknown

Published: July 20, 2024

Polycyclic aromatic hydrocarbons (PAHs), released from petrogenic, pyrogenic or diagenetic sources (degradation of wood materials), are global concern due to their adverse effects, and potential for long-range transport. While dissolved PAHs have been frequently reported in the literature, there has no consistent approach sampling across water bodies. Passive samplers AQUA/GAPS-MONET initiative were deployed at 46 sites (28 marine 18 freshwater), analyzed 28 six polycyclic musks (PCMs) centrally. Freely PAH concentrations dominated by phenanthrene (mean concentration 1500 pg L–1; median 530 L–1) other low molecular weight compounds. Greatest phenanthrene, fluoranthene, pyrene typically same sites, mostly Europe North America. Of PCMs, only galaxolide (72% samples) tonalide (61%) regularly detected, significantly cross-correlated. Benchmarking relative penta- hexachlorobenzene confirmed that most remote (Arctic, Antarctic, mountain lakes) displayed below average concentrations. Concentrations 11 PAHs, positively correlated (P < 0.05) with population density within a radius 5 km site. Characteristic ratios gave conflicting results, likely reflecting multiple postemission changes.

Language: Английский

Citations

3

Wide Distribution of Synthetic Musks in Estuarine Sediment Along the Southeastern Chinese Coast: Exploring the Influencing Factors DOI
Liang Wu,

Xiangpu Zhang,

Bo Peng

et al.

Published: Jan. 1, 2024

Synthetic musks (SMs) are a class of commercial chemicals with massive consumption, but data on their occurrence and geographical distribution in estuarine environment large-scale scarce. Herein, sediment samples from 18 main estuaries along the southeastern Chinese coast were collected, including annual two river outlets Yangtze River Delta over 13-year period. The detection frequency SMs was 98%, concentrations ranged < reporting limit to 28 ng g-1 (mean: 3.5 g-1; median: 1.8 g-1). From 2007 2019, ubiquitous all taken outlets, however, no obvious temporal trend observed. Spatially, significant correlations found between indicators local human activity, such as population density gross domestic product per unit area. Wet deposition PM2.5 serves an important potential source sediment. assessed risk quotients dominant SMs, galaxolide tonalide, indicated that ecological associated warrants attention situated near densely populated regions. To best our knowledge, this is first study pinpoint wide determine influencing factors sediments large scale. More studies needed identify sources fate coastal ecosystems.

Language: Английский

Citations

0

Revealing the distribution of synthetic musks in Chinese estuarine sediments driven by natural and anthropogenic factors DOI
Liang Wu, Xiang-Pu Zhang, Bo Peng

et al.

Environmental Pollution, Journal Year: 2024, Volume and Issue: 363, P. 125202 - 125202

Published: Oct. 28, 2024

Language: Английский

Citations

0

Ultrasound-Assisted Remote Benzylic C(sp3)–H Alkylation of N-Fluoroamides with Enol Silanes DOI
Boyi Wang, Tianyu Lu, Ziyu Wang

et al.

The Journal of Organic Chemistry, Journal Year: 2024, Volume and Issue: 89(22), P. 16473 - 16484

Published: Nov. 7, 2024

We have developed an ultrasound-assisted remote benzylic C(sp3)–H alkylation of N-fluorobenzamides with enol silanes; a series β-aryl substituted propiophenones was generated in good to high yields. This reaction represents formal C(sp3)–C(sp3) coupling and features simplicity, efficiency, wide substrate scope multiple-step sequential process, which involves N–F homolysis, 1,5-hydrogen atom transfer, radical addition, oxidation by copper(II) salt, removal the trimethylsilyl group. Also, DFT theoretical calculations Marcus theory were employed consolidate proposed mechanism.

Language: Английский

Citations

0

Comparison of Sample Preparation and Detection Methods for the Quantification of Synthetic Musk Compounds (SMCs) in Carp Fish Samples DOI Creative Commons
Jungmin Jo, Eun Jin Lee, Na Rae Choi

et al.

Molecules, Journal Year: 2024, Volume and Issue: 29(22), P. 5444 - 5444

Published: Nov. 19, 2024

This study deals with the separation and detection methods for 12 synthetic musk compounds (SMCs), which are some of emerging contaminants in fish samples, widely present environmental media, can be considered serious risks due to their harmful effects. For co-extracted substances target SMCs samples after ultrasonic extraction, four solid-phase extraction (SPE) sorbents were investigated. The recoveries from 10 mL eluent, as optimized by elution profile, within acceptable range 80-120% all SPE types, it was found that nitro polycyclic separated more clearly Florisil than others (Aminopropyl, Alumina-N, PSA). Furthermore, results measuring matrix effects each through spiking experiments showed superior. comparison a gas chromatograph-single quadrupole mass spectrometer (GC-SQ/MS) selected ion monitoring (SIM) mode GC-triple (GC-QqQ-MS/MS) multiple reaction (MRM) modes regarding method limits (MDLs) on average ten times lower when GC-QqQ-MS/MS MRM used. differences between two provide essential information selecting an analytical related research fields require appropriate levels, such risk assessment or pollution control.

Language: Английский

Citations

0

Binding Mechanism of Nitro Musks to Human Lactoferrin: Multispectral Approach, Docking and Molecular Dynamics Simulation DOI Open Access

Zemeng Li,

Mengjie Shi,

Hongyan Liu

et al.

Chemistry & Biodiversity, Journal Year: 2024, Volume and Issue: 21(12)

Published: Aug. 28, 2024

Abstract Nitro musks are highly bioaccumulative and potentially carcinogenic, commonly used as additives in fabric softeners, detergents, other household products. Furthermore, these substances have been detected breast milk human adipose tissue, posing a risk of direct exposure to pregnant women infants. Human lactoferrin (HLF) is abundant colostrum, plays an important role the non‐specific immune system body. In this study, mechanisms action two nitro musk compounds, typical examples synthetic musks, with HLF were investigated using molecular docking, dynamics simulation multispectral methods. The fluorescence findings demonstrated that quenched intrinsic through static quenching. Thermodynamic analysis binding parameters suggested hydrophobic interactions acted synergistically formation complex. Moreover, analyses utilizing techniques, such Fourier transform infrared (FTIR) spectroscopy, validated microenvironment structure altered presence musks. Finally, docking simulations employed explore specific mode assess stability These may provide reference for assessing health risks

Language: Английский

Citations

0