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The Science of the Total Environment Jan 2024Charge-assisted hydrogen bond (CAHB) is a key mechanism that affects the environmental behavior of pharmaceutical pollutants (PCs). However, the strength and stability...
Charge-assisted hydrogen bond (CAHB) is a key mechanism that affects the environmental behavior of pharmaceutical pollutants (PCs). However, the strength and stability of various CAHBs, and their effects on the co-sorption behavior of PCs are still unclear. Herein, DFT calculation with different solvent models including two implicit solvent model (PCM and SMD), and one explicit solvent model (ESM) were applied in this study, to investigate the effects of different CAHBs on the sorption and co-sorption behavior of four PCs (e.g., clofibric acid, p-aminobenzoic acid, acetaminophen, and sulfamerazine) on three model carbonaceous materials. First, the appearance of new peaks in the very low field of H NMR, and the blue shift of OH and NH peaks in FTIR indicated that CAHBs were indeed formed between PCs and carbonaceous materials. Next, according to the principal component analysis and correlation analysis of parameters (e.g., ΔE, bond length, bond angle, E, and ΔG) of these CAHBs calculated by the DFT with different solvent models, the results showed that SMD is the optimal model for calculating the strength and stability of CAHBs by DFT, and the strength and stability of CAHBs formed between PCs and carbonaceous materials in this study were in the order of homonuclear [O⋯H⋯O] CAHB > heteronuclear [O⋯HN]/[N⋯HO] type of CAHB > homonuclear [N⋯H⋯N]. Also, the co-sorption behavior of different PCs co-existing in binary systems further confirmed that, all above types of CAHBs formed between PCs and carbonaceous materials can produce obvious competition effect on the co-existing PCs that only OHB formed between them. This study not only reveals the environmental behavior of co-existing PCs, but also provides a theoretical basis for the design of obligate sorption materials for PCs in the natural environment.
PubMed: 37952672
DOI: 10.1016/j.scitotenv.2023.168375 -
Journal of Veterinary Research Mar 2024The article presents a rapid and simple analytical procedure for determination of four sulfonamides (sulfadiazine, sulfamerazine, sulfamethazine and sulfamethoxazole),...
INTRODUCTION
The article presents a rapid and simple analytical procedure for determination of four sulfonamides (sulfadiazine, sulfamerazine, sulfamethazine and sulfamethoxazole), trimethoprim, tylosin and amoxicillin in animal medicated feed.
MATERIAL AND METHODS
Eighteen medicated feed samples were analysed for active substances. The analytical protocol used a mixture of acetonitrile and 0.05 M phosphoric buffer, pH 4.5 for the extraction of seven antibacterial substances. After extraction, the samples were diluted in Milli-Q water and analysed by liquid chromatography with mass spectrometry. The developed procedure was subjected to validation in terms of linearity, selectivity, limits of quantification and determination, repeatability, reproducibility and uncertainty.
RESULTS
The validation of the method was carried out in accordance with the criteria set out in Commission Implementing Regulation (EU) 2021/808 and ICH guidelines. This method provided average recoveries of 90.8 to 104.5% with coefficients of variation for repeatability and reproducibility in the ranges of 3.2-6.9% and 5.2-8.3%, respectively for all analysed antibacterial substances. The limit of detection and limit of quantification for all seven analytes ranged from 5.4 mg/kg to 48.3 mg/kg and from 10.4 mg/kg to 119.3 mg/kg, respectively. The uncertainty of the method depending on the compound varied from 14.0% to 24.0%. The validated method was successfully applied to the 18 medicated feeds.
CONCLUSION
The developed method can be successfully used to routinely control the content and homogeneity of seven antibacterial substances in medicated feed.
PubMed: 38525232
DOI: 10.2478/jvetres-2024-0011 -
International Journal of Biological... Dec 2023Acid hydrotropes was considered a green medium for efficient wood fractionation at mild conditions. This study reported a comparative study on the dissolution of lignin...
Acid hydrotropes was considered a green medium for efficient wood fractionation at mild conditions. This study reported a comparative study on the dissolution of lignin in different acid hydrotropes, including p-toluenesulfonic acid (p-TsOH), 4-hydroxybenzenesulfonic acid (4-HSA), 5-sulfosalicylic acid (5-SSA), and maleic acid (MA). Under identical treatment conditions (80 °C, 60 min, and 70 % acid concentration), the removal of wood lignin varied significantly among four acid hydrotropes, 4-HSA exhibited the highest removal rate at 88.0 %, followed by p-TsOH at 81.2 %, 5-SSA at 51.1 %, and MA at 26.2 %. The molecular mechanism of the lignin dissolution was analyzed by quantum chemistry (QC) calculation and molecular dynamics (MD) simulation. The higher absorb free energy (E(absorb)) of the 4-HSA and veratrylglycerol-β-guaiacyl ether (VG) complex (E(absorb) = 17.97 kcal/mol), and the p-TsOH and VG complex (E(absorb) = 17.16 kcal/mol) contributed to a higher efficiency of lignin dissolution. Under the same level of lignin removal (~ 60 %), the four acid hydrotropes showed variations in the β-O-4 content of the extracted lignin: 4-HSA (3.1 %) < 5-SSA (10.4 %) < p-TsOH (15.9 %) < MA (63.7 %). The acidity and critical aggregation concentrations of acid hydrotropes were found to influence the content of β-O-4 bonds in the extracted lignin.
Topics: Lignin; Wood; Sulfamerazine
PubMed: 37673170
DOI: 10.1016/j.ijbiomac.2023.126696 -
Brazilian Journal of Microbiology :... Mar 2024Sulfonamide derivatives have numerous pharmaceutical applications having antiviral, antibacterial, antifungal, antimalarial, anticancer, and antidepressant activities....
Sulfonamide derivatives have numerous pharmaceutical applications having antiviral, antibacterial, antifungal, antimalarial, anticancer, and antidepressant activities. The structural flexibility of sulfonamide derivatives makes them an excellent candidate for the development of new multi-target agents, although long-time exposure to sulfonamide drugs results in many toxic impacts on human health. However, sulfonamides may be functionalized for developing less toxic and more competent drugs. In this work, sulfonamides including Sulfapyridine (a), Sulfathiazole (b), Sulfamethoxazole (c), and Sulfamerazine (d) are used to synthesize Schiff bases of 7-hydroxy-4-methyl-2-oxo-2H-chromene-8-carbalde-hyde (1a-1d). The synthesized compounds were spectroscopically characterized and tested against hospital isolates of three Gram-positive (Methicillin-resistant Staphylococcus aureus PH217, Ampicillin-resistant Coagulase-negative Staphylococcus aureus, multidrug-resistant (MDR) Enterococcus faecalis PH007) and two Gram-negative bacteria (multidrug-resistant Escherichia coli, and Salmonella enterica serovar Typhi), compared to the quality control strains from ATCC (S. aureus 29213, E. faecalis 25922, E. coli 29212) and MTCC (S. Typhi 734). Two of the four Schiff bases 1a and 1b are found to be more active than their counterpart 1c and 1d; while 1a have showed significant activity by inhibiting MRSA PH217 and MDR isolates of E. coli at the minimum inhibitory concentration (MIC) of 150 μg/mL and 128 μg/mL with MBC of 1024 µg/mL, respectively. On the other hand, the MIC of 1b was 150 μg/mL against both S. aureus ATCC 29213 and Salmonella Typhi MTCC 734, compared to the control antibiotics Ampicillin and Gentamycin. Scanning electron microscopy demonstrated the altered surface structure of bacterial cells as a possible mechanism of action, supported by the in-silico molecular docking analysis.
Topics: Humans; Staphylococcus aureus; Methicillin-Resistant Staphylococcus aureus; Molecular Docking Simulation; Chromones; Escherichia coli; Schiff Bases; Anti-Bacterial Agents; Sulfanilamide; Ampicillin; Sulfonamides; Microbial Sensitivity Tests
PubMed: 38066229
DOI: 10.1007/s42770-023-01194-w -
Chemosphere Jun 2024The peroxynitrite photocatalytic degradation system was considered a green, convenient, and efficient water treatment process, but not satisfying against some...
The peroxynitrite photocatalytic degradation system was considered a green, convenient, and efficient water treatment process, but not satisfying against some antibiotics, e.g. sulfonamides (SAs). To improve the photocatalytic degradation efficiency of SAs, sulfur was introduced to a magnetic Fe-MOF (Fe-metal organic framework) Prussian blue analog to achieve a heteroatomic material CuFeO@S, which was applied in heterogeneous visible light photo-assisted catalytic process with persulfate (PS) as an oxidant. The characterization results of CuFeO@S by XRD and XPS confirmed the presence of FeO (for magnetic separation), Cu (for activation of PS) and S (for narrowing the energy band and prolonging the lifetime of photo-generated electronics). Through systematic optimization of reaction conditions in CuFeO@S + PS + hv system, efficient degradation of four tested SAs was achieved in 30 min (removal rate of 97-100% for the tested 4 SAs). Moreover, the material could be magnetically recycled and reused for over 7 cycles with a removal rate of >90% for sulfamerazine. Furthermore, the removal rate of sulfamerazine in pond water reached 99% at a mineralization rate of about 34% (decrease in total organic matter), demonstrating its potential in the treatment of antibiotic-containing wastewater.
Topics: Ferrocyanides; Water Pollutants, Chemical; Oxidation-Reduction; Sulfonamides; Catalysis; Sulfur; Water Purification; Sulfates; Light; Metal-Organic Frameworks
PubMed: 38631498
DOI: 10.1016/j.chemosphere.2024.141938