Article
Engineering, Environmental
Xianhu Qi, Dandan Rao, Jian Zhang, Bo Sun
Summary: The bisulfite-activated permanganate (S(IV)/Mn(VII)) process is a promising method for degrading micropollutants. This study investigated the influence of chloride, a common water constituent, on the S(IV)/Mn(VII) process. It was found that chloride decreased the removal of certain pollutants but increased the removal of others. The study also identified the reactive species involved in the process and observed the formation of reactive chlorine species in the presence of chloride.
JOURNAL OF HAZARDOUS MATERIALS
(2023)
Article
Engineering, Chemical
Xia Peng, Mario Urso, Martin Pumera
Summary: Mass transfer plays a crucial role in heterogeneous reactions. Micro/nanomachines, as a promising technology for environmental applications, can greatly improve the performance of purification treatments due to their active motion ability and enhanced diffusion. In this study, we developed Pt-free single-component light-powered WO3 micromotors with enhanced diffusion and effective degradation capability for nitroaromatic contaminants in water.
Article
Environmental Sciences
Dongyang Li, Yi Xiao, Beidou Xi, Tiancheng Gong, Ting Zhang, Nannan Huang, Wenxuan Li, Tianxue Yang
Summary: Increased biogas residue is causing environmental concerns, and the pyrolysis of biogas residue into biochar is a promising solution. This study prepared biochar from biogas residue, which significantly improved the degradation efficiency of phenol when combined with permanganate (KMnO4). The reaction formed manganese dioxide (MnO2) and activated the biochar, resulting in enhanced removal of phenol and other organic pollutants. These findings provide a novel technology for biogas residue utilization and improved organic pollutant removal efficiency.
Article
Chemistry, Physical
Yin Chen, Zhuofan Chen, Chaoyue Zhang, Lin Chen, Jiehong Tang, Yanfen Liao, Xiaoqian Ma
Summary: This study investigates the role and reaction mechanism of Mo/Ni in the MPC process by modifying the WVTiOX catalyst with Mo/Ni. The results show that Mo/Ni doping significantly improves the MPC performance of the catalyst, increasing the number of acid sites and active oxygen ratio on the surface. In addition, the NH3-SCR process of the catalyst is mainly governed by the L-H mechanism, as confirmed by computational and experimental results.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Inorganic & Nuclear
Nuray Yilmaz Baran, Melike caliskan, Talat Baran
Summary: Catalytic reduction of toxic pollutants in water/wastewater by nano-structured metallic catalysts shows promise for wastewater treatment. This study successfully developed a Pd@MgAl LDH/2-ThCA catalyst system for the removal of these contaminants. The catalyst exhibited high efficiency and reusability in degrading various toxic compounds.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Multidisciplinary Sciences
Beata Kizior, Jaroslaw J. Panek, Bartlomiej M. Szyja, Aneta Jezierska
Summary: Intra- and inter-molecular interactions were studied in 2,3-dichloro-5,8-dihydroxy-1,4-naphthoquinone and 1,4-dihydroxy-anthraquinone using Density Functional Theory, Time-Dependent extension, and Car-Parrinello Molecular Dynamics. It was found that the presence of a polar solvent decreased the energy barrier for bridged proton transfer, but did not significantly affect aromaticity and electronic structure. The mutual polarization of monomers in the dimers was weak, with dispersion being responsible for most of the intermolecular attraction.
Article
Chemistry, Physical
Shadi Molaei, Abbas Dadkhah Tehrani, Hamidreza Shamlouei
Summary: The biocompatibility, biodegradability, low-cost, and rich chemistry of carbohydrates make them promising materials for biomedical applications. Recent research has focused on exploring new polymeric antioxidants based on natural and synthetic carbohydrates. In this study, the antioxidant activity of two glucose conjugated derivatives of gallic acid was investigated using density functional theory (DFT) method. The results showed that the BDE mechanism is the best descriptor for evaluating antioxidant activities, and GG was found to be the most reactive antioxidant compound.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Biochemistry & Molecular Biology
Atef M. Abdel Hamid, Asmaa H. Amer, Mohamed G. Assy, Wael A. Zordok, Samar M. Mouneir, Samar El-Kalyoubi, Wesam S. Shehab
Summary: Polycyclic structures fused at a central carbon have attracted great interest due to their appealing conformational features and structural implications in biological systems. However, the stereo selective construction of quaternary stereo centers remains a significant challenge in the total synthesis of natural products.
BIOORGANIC CHEMISTRY
(2023)
Article
Engineering, Chemical
Huaxun Luo, Weida Chen, Jiaming Hu, Feng Zhang, Xingbang Hu
Summary: The biggest challenge in the selective oxidation of toluene to benzaldehyde is to prevent further oxidation of benzaldehyde as toluene conversion increases. By using benzyl benzoate as a solvent and adding benzoate as an alkalinity regulator, the formation of benzoyl radical can be inhibited, but the oxidation of toluene is weakened. The mechanism of alkaline regulation and selective oxidation of toluene was investigated by in situ infrared spectroscopy experiments.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Chemistry, Physical
Aneta Jezierska, Beata Kizior, Bartlomiej M. Szyja, Jaroslaw J. Panek
Summary: The inter- and intramolecular interactions of benzo[h]quinoline and 10-hydroxybenzo[h]quinoline were studied using quantum-chemical methods. Results showed that spontaneous proton transfer phenomenon was not preferred in the electronic ground state, but noticed in the excited state. The presence of a polar environment lowered the energy profile of the proton reaction path and slightly influenced the electronic structure and aromaticity of the compounds.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Environmental Sciences
Deepika Verma, Shobhana Sharma, Manish Vashishtha
Summary: This study extensively investigated the synthesis, reactivity, structure, antimicrobial potential, and antioxidant property of several Schiff bases. The results showed that these Schiff bases exhibited strong antimicrobial activity and potential antioxidant activity.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
Article
Spectroscopy
Guherguel Ulucam, Ufuk Bagci, Aysen Suekinci Yilmaz, Busra Yenturk
Summary: Three new phenanthroline-derived ligands were synthesized using the Schiff base condensation method and their structures and properties were characterized by spectral techniques and calculations. These ligands exhibited antimicrobial and anticancer activities, as well as good docking interactions with bovine serum albumin.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Chemistry, Physical
Karima Boudhar, Mahdi Debieche, Ahcene Serhane, Abdelhamid Zeghdaoui
Summary: The N-phenyl-3-para nitro phenyl isoxazolidine-5-carbonitrile compound has been synthesized and characterized via single-crystal X-ray diffraction, with investigations into Raman spectroscopy and density functional theory.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Biochemistry & Molecular Biology
Zuhal Karagoz Genc, Murat Genc, Bunyemin Cosut, Mehmet Turgut
Summary: A new organic amine compound was synthesized and characterized in this study, and its potential as an inhibitor for SARS-CoV-2 was explored through molecular docking analysis and evaluation of ADMET properties.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Chemistry, Physical
Tayyebeh Koneshlou, Morteza Rouhani, Hamid Saeidian, Javad Mokhtari Aliabad
Summary: Gas phase basicities (GBs) and proton affinities (PAs) of uncharged organo-superbases based on biguanide-dihydropyrimidine dual scaffolds with electron donating groups were evaluated computationally. Two strategies, intramolecular hydrogen bonds (IHBs) and aromatization of unsaturated rings, were utilized for designing superbases with high basicity properties. The designed structures exhibited a significant basicity range of 1089.45-1262.69 kJ mol-1. Aromaticity changes in the unsaturated rings upon protonation were examined using HOMA, HOMED, and NICS parameters. Electrostatic potential maps and NBO method were employed for electron density distribution and IHBs analysis in the structures 1-11.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Charlotte E. Bopp, Hans-Peter E. Kohler, Thomas B. Hofstetter
Article
Biochemistry & Molecular Biology
Wojciech Plonka, Agata Paneth, Piotr Paneth
Article
Biochemistry & Molecular Biology
Urszula Kosikowska, Monika Wujec, Nazar Trotsko, Wojciech Plonka, Piotr Paneth, Agata Paneth
Summary: In this study, a library of fluorobenzoylthiosemicarbazides and their cyclic analogues was created and tested for antibacterial activity. The trifluoromethyl derivatives showed optimum activity against Gram-positive bacteria strains, suggesting their potential as allosteric d-alanyl-d-alanine ligase inhibitors.
Article
Engineering, Environmental
Yiran Tong, Matthew J. Berens, Bridget A. Ulrich, Jakov Bolotin, Jennifer H. Strehlau, Thomas B. Hofstetter, William A. Arnold
Summary: The study evaluated the isotope fractionation of RDX under the influence of Fe minerals and natural sediments with Fe(II), finding that RDX can be reduced to nitroso compounds with N isotope enrichment. Analysis of groundwater samples in the ammunition plant showed an 85% extent of reductive transformation of RDX. However, limited accessibility to reactive Fe(II) in laboratory flow-through systems resulted in masking of N isotope fractionation after RDX reduction.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2021)
Article
Chemistry, Multidisciplinary
Katja-Sophia Csizi, Lina Eckert, Christoph Brunken, Thomas B. Hofstetter, Markus Reiher
Summary: In this study, the role of the substrate in the O2 activation process of Rieske dioxygenase was investigated theoretically. The results showed that the presence of substrate did not affect the reaction energies and structural effects at the non-heme FeII center, but played a role in regulating the reactivity of Rieske dioxygenase.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Engineering, Environmental
Clara Torrento, Violaine Ponsin, Christina Lihl, Thomas B. Hofstetter, Nicole Baran, Martin Elsner, Daniel Hunkeler
Summary: Although multielement isotope fractionation studies have been well-established for point-source pollution, they are only emerging for diffuse pollution by micropollutants like pesticides. This study found that chlorine isotope fractionation can be a robust indicator of chloroacetanilide degradation, with distinct patterns observed for different degradation pathways. The 3D isotope approach allows for differentiation of transformations that may not be distinguishable based on C and N isotope data alone.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2021)
Article
Multidisciplinary Sciences
Meret Aeppli, Sebastien Giroud, Sanja Vranic, Andreas Voegelin, Thomas B. Hofstetter, Michael Sander
Summary: This study demonstrates that the variation in reduction rates of different iron oxides and extracellular electron shuttles (EES) can be explained by relating these rates to the free energy of the first electron transfer from the fully reduced EES to ferric iron oxide. This approach enhances our understanding of the controls on microbial iron oxide reduction by EES in anaerobic respiration.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Chemistry, Physical
Sarah G. Pati, Charlotte E. Bopp, Hans-Peter E. Kohler, Thomas B. Hofstetter
Summary: Rieske dioxygenases play a crucial role in the initial steps of aromatic compound hydroxylation, but the mechanism behind O2 activation and substrate hydroxylation remains unclear. In this study, we focused on nitrobenzene dioxygenase and discovered that unproductive O2 activation is an important step in the catalytic cycle. By analyzing a series of substituted nitroaromatic compounds, we found that O2 uncoupling occurs after the formation of FeIII-(hydro)peroxo species, from which substrates are hydroxylated. Our findings provide a mechanistic basis for understanding the efficiency of substrate hydroxylation and unproductive O2 activation in reactions catalyzed by Rieske dioxygenases.
Article
Biochemical Research Methods
Charlotte E. Bopp, Jakov Bolotin, Sarah G. Pati, Thomas B. Hofstetter
Summary: Monitoring stable oxygen isotope ratios provides insights into fundamental processes in bio(geo)chemistry and environmental sciences. However, interference from argon can lead to overestimation of oxygen isotope signatures, requiring instrumental modifications and post-measurement corrections.
ANALYTICAL AND BIOANALYTICAL CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Agnieszka Krzeminska, Jose-Emilio Sanchez-Aparicio, Jean-Didier Marechal, Agata Paneth, Piotr Paneth
Summary: Disaccharide complexes have shown promise as drug encapsulation and delivery candidates, with strong non-covalent stabilization through electrostatic interactions and hydrogen bonds. They are also biocompatible and biodegradable, making them excellent candidates for self-assembly smart materials.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Engineering, Environmental
Joanna Houska, Laura Stocco, Thomas B. Hofstetter, Urs von Gunten
Summary: Mitigation of byproducts from ozonation of dissolved organic matter (DOM), such as aldehydes and ketones, is hindered by limited knowledge of their precursors and formation pathways. In this study, the stable oxygen isotope composition of H2O2 generated simultaneously with these byproducts was investigated to gain insights into their origins. Through analyzing the 618O values of H2O2, it was found that 16O-16O bonds are preferentially broken in the intermediate Criegee ozonide formed from olefins. Additionally, different reactions and equilibria were proposed to explain the lower 18O enrichment observed in H2O2 from the ozonation of acrylic acid and phenol at pH 7. These findings provide a first step towards understanding pH-dependent H2O2 precursors in DOM.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2023)
Review
Biochemistry & Molecular Biology
Anna Skoczynska, Andrzej Lewinski, Mateusz Pokora, Piotr Paneth, Elzbieta Budzisz
Summary: This review examines the potential applications of Ru(II)/(III) ion complexes in medicine or pharmacy, which have shown greater potential in cancer chemotherapy than Pt(II) complexes with known side effects. Research on cancer cell lines and clinical trials on ruthenium complexes have received much attention. In addition to their antitumor activity, ruthenium complexes have displayed potential in other diseases such as type 2 diabetes, Alzheimer's disease, and HIV. The review also briefly discusses theoretical approaches to studying the interactions of Ru(II)/Ru(III) complexes with biological receptors for the rational design of ruthenium-based drugs.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Biochemistry & Molecular Biology
Pawel Hikisz, Ewelina Namiecinska, Piotr Paneth, Elzbieta Budzisz
Summary: This study aims to investigate the biological aspects and anticancer activity of arene-ruthenium(II) complexes. Additional testing was conducted to better understand the potential mechanism of antitumor activity, including membrane permeability studies, ROS/RNS assays, and DNA analysis. Lipophilicity and molecular docking studies were also conducted. The presented data may have practical implications in cancer treatment.
Article
Oncology
Katarzyna Bogusiak, Marcin Kozakiewicz, Aleksandra Puch, Radoslaw Mostowski, Piotr Paneth, Jozef Kobos, Anita Kloss-Brandstaetter
Summary: By analyzing the isotopic composition of oral squamous cell carcinoma (OSCC) tissue, we can gain a better understanding of its biology, which may improve treatment outcomes.
Article
Engineering, Environmental
Charlotte E. Bopp, Nora M. Bernet, Hans-Peter E. Kohler, Thomas B. Hofstetter
Summary: This study investigates the mechanisms of O-2 activation and substrate hydroxylation of two nitroarene dioxygenases, revealing factors that determine the efficiency of oxygenated product formation. The results show that a significant portion of the enzyme's activity involves unproductive paths of O-2 activation, leading to the generation of reactive oxygen species.
ACS ENVIRONMENTAL AU
(2022)
