Sulfuretin (SFR), which is isolated from , , is one of the most important natural flavonoids. This compound is known to have numerous biological activities; among these, the antioxidant activity has not been thoroughly studied yet. In this study, the hydroperoxyl scavenging activity of SFR was examined by using density functional theory calculations. SFR is predicted to be an excellent HOO scavenger in water at pH = 7.40 with = 4.75 × 10 M s, principally due to an increase in the activity of the anionic form following the single-electron transfer mechanism. Consistently, the activity of the neutral form is more prominent in the non-polar environment with = 1.79 × 10 M s following the formal hydrogen transfer mechanism. Thus, it is predicted that SFR exhibits better HOO antiradical activity than typical antioxidants such as resveratrol, ascorbic acid or Trolox in the lipid medium. The hydroperoxyl radical scavenging of SFR in the aqueous solution is approximately 530 times faster than that of Trolox and similar to ascorbic acid or resveratrol. This suggests that SFR is a promising radical scavenger in physiological environments.
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http://dx.doi.org/10.1098/rsos.210626 | DOI Listing |
Int J Mol Sci
January 2025
Institute for Information Technologies Kragujevac, Department of Science, University of Kragujevac, Jovana Cvijića bb, 34000 Kragujevac, Serbia.
In this study, the antioxidant and prooxidant potency of protocatechuic aldehyde (PCA) was evaluated using density functional theory (DFT). The potency of direct scavenging of hydroperoxyl (HOO) and lipid peroxyl radicals (modeled by vinyl peroxyl, HC=CHOO) involved in lipid peroxidation was estimated. The repair of oxidative damage in biomolecules (lipids, proteins and nucleic acids) and the prooxidant ability of PCA phenoxyl radicals were considered.
View Article and Find Full Text PDFEnviron Sci Technol
January 2025
State Key Laboratory of Pollution Control and Resource Reuse, School of Environment, Nanjing University, Nanjing 210023, P. R. China.
Beyond their roles in adsorbing and transporting pollutants, microplastics (MPs) and nanoplastics (NPs), particularly polystyrene variants (PS-M/NPs), have emerged as potential accelerators for the transformation of coexisting contaminants. This study uncovered a novel environmental phenomenon induced by aged PS-M/NPs and delved into the underlying mechanisms. Our findings revealed that the aged PS-M/NP particles significantly amplified the photodegradation of common cephalosporin antibiotics, and the extent of enhancement was tightly correlated to the molecular structures of cephalosporin antibiotics.
View Article and Find Full Text PDFRSC Adv
January 2025
Department of Chemistry and Biochemistry, Thapar Institute of Engineering and Technology Patiala-147004 Punjab India
Inorg Chem
December 2024
Department of Medicinal and Applied Chemistry, Kaohsiung Medical University, Kaohsiung 80708, Taiwan.
Density functional theory (DFT) calculations indicate that [Co(HO)] reacts with two HO molecules to form [(HO)Co(OOH)(HO)] reactant complexes, which decompose through three distinct pathways depending on the relative orientation between the coordinated OOH and HO ligands. The reactive intermediates produced via these activation pathways include hydroperoxyl (OOH)/superoxide (O) radicals, singlet oxygen (O), and Co(III) species [(HO)Co(O)], [(HO)Co(OH)], and [(HO)Co(OH)]. The Co(III) species display from moderate to strong oxidizing abilities that have long been overlooked.
View Article and Find Full Text PDFEnviron Sci Process Impacts
December 2024
Department of Environment and Geography, University of York, York, UK.
In the indoor environment, occupants are exposed to air pollutants originating from continuous indoor sources and exchange with the outdoor air, with the highest concentration episodes dominated by activities performed indoors such as cooking and cleaning. Here we use the INdoor CHEMical model in Python (INCHEM-Py) constrained by measurements from the House Observations of Microbial and Environmental Chemistry (HOMEChem) campaign, to investigate the impact of a bleach cleaning event and cooking on indoor air chemistry. Measurements of the concentrations of longer-lived organic and inorganic compounds, as well as measured photolysis rates, have been used as input for the model, and the modelled hydroxyl (OH) radicals, hydroperoxyl radicals, and nitrous acid (HONO) concentrations compared to the measured values.
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