With regard to the harmful effects of heavy metals on human health and the environment, the demand for synthesis and investigation of macromolecules with large capacity of harmful substances sorption is ever greater. Quantum-chemical methods may be applied in structural modeling, prediction, and characterization of such molecules and reactions. Sorption of metal ions (Cu, Cd, Co, and Ni) to triethylenetetramine-functionalized copolymer poly(GMA-co-EGDMA)-teta was successfully modeled by quantum chemical calculations, at the B3LYP//6-311++G**/lanl2dz level. Optimized structures of metal complexes were used for calculation of real binding energy of metal ion within the complex (ΔEr). Solvent and hydrolyzation effects were essential for obtaining the objective values. Solvent effect was included in ΔEr by using the total solvation energy for reaction of formation of tetaOH complex (ΔEs1, the first approach) or by using dehydration energy of free metal ion (ΔEs2, the second approach). Experimental results were confirmed in our theoretical analyses (using the second approach). Graphical abstract Theoretical modeling of divalent metal ions sorption on triethylenetetramine-functionalized copolymer poly(GMA-co-EGDMA)-teta.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1007/s00894-019-4053-0 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Efficacy of malic and tartaric acid in mitigation of cadmium stress in Spinacia oleracea L. via modulations in physiological and biochemical attributes.
Sci Rep
January 2025
Department of Biochemistry, College of Science, King Saud University, P.O.Box 2455, Riyadh, 11451, Saudi Arabia.
The increasing level of cadmium (Cd) contamination in soil due to anthropogenic actions is a significant problem. This problem not only harms the natural environment, but it also causes major harm to human health via the food chain. The use of chelating agent is a useful strategy to avoid heavy metal uptake and accumulation in plants.
View Article and Find Full Text PDFCu-Mn Nanocomposite for Enhanced Tumor Cuproptosis achieved by Remodeling the Tumor Microenvironment and Activating the Antitumor Immunogenic Responses.
Acta Biomater
January 2025
College of Basic Medical Sciences, Chongqing Medical University, Chongqing 400016, China. Electronic address:
Cuproptosis is a newly discovered mode of cell death, which is caused by excess copper and results in cell death via the mitochondrial pathway. However, the complex tumor microenvironment (TME) is characterized by many factors, including high levels of glutathione and lack O, limit the application of traditional cuproptosis agents in antitumor therapy. Herein, we report a hyaluronic acid modified copper-manganese composite nanomedicine (CMCNs@HA) to remodel the TME and facilitate efficient cuproptosis in tumor.
View Article and Find Full Text PDFDynamic responses and adsorption mechanisms of Chlamydomonas reinhardtii extracellular polymeric substances under Cd, Cu, Pb, and Zn exposure.
Environ Pollut
January 2025
College of Resources and Environmental Sciences, Nanjing Agricultural University, Nanjing 210095, China.
Extracellular polymeric substances (EPS) can effectively attenuate heavy metal mobility in aquatic ecosystems and reduce metal toxicity to cells. However, a systematic study of microalgae EPS responses and their adsorption behaviors, characteristics, and mechanisms under different heavy metal exposures has not been performed. In this study, EPS extracted from Chlamydomonas reinhardtii CC-125 was analyzed for compositional changes (monosaccharides and proteins) under Cd, Cu, Pb, and Zn treatments.
View Article and Find Full Text PDFEnhanced metals precipitation in acid mine drainage by thermal activation magnesite-pine shavings dispersed alkaline substrate.
Environ Technol
January 2025
Chengdu Center, China Geological Survey (Geosciences Innovation Center of Southwest China), Chengdu, People's Republic of China.
The acid mine drainage (AMD) is characterized by its highly acidic nature and elevated concentrations of metal ions, thereby exerting significant impacts on both human health and the environment. This study employed a dispersed alkaline substrate (DAS) consisting of thermal activation magnesite and pine shavings for the treatment of AMD. The investigation focused on determining the optimal thermal activation conditions of magnesite, evaluating the effectiveness of the DAS in regulating acidity and removing metal ions from AMD, identifying critical factors influencing treatment efficiency, and conducting toxicity assessment on the effluent.
View Article and Find Full Text PDFCharacterization of a novel D-sorbitol dehydrogenase from Faunimonas pinastri A52C2.
Appl Microbiol Biotechnol
January 2025
Key Laboratory of Industrial Biotechnology, Ministry of Education, Jiangnan University, 1800 Lihu Avenue, Wuxi, 214122, China.
The enzyme D-sorbitol dehydrogenase (SLDH) facilitates the conversion of D-sorbitol to L-sorbose. While current knowledge of this enzyme class predominantly centers on Gluconobacter oxydans, the catalytic properties of enzymes from alternative sources, particularly their substrate specificity and coenzyme dependency, remain ambiguous. In this investigation, we conducted BLASTp analysis and screened out a novel SLDH (Fpsldh) from Faunimonas pinastri A52C2.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!