In the current work, the authors analyzed and compared the chemical behavior of some (anti)aromatic compounds. The species selected are benzene and cyclobutadiene as the aromatic and antiaromatic classical examples, respectively. Next, the anion , which is the first all-metal molecule catalogued as aromatic and its non-metallic isoelectronic analog, were also analyzed. The antiaromatic clusters and were studied in form of lithium salts. And the end, the non-planar boron cluster and its isoelectronic analogs ( and ) were considered for being analyzed under the same criterium. The analysis was realized employing the following descriptors: molecular electrostatic potential and local hyper-softness to get insights concerning local reactivity when facing reagents leading to ionic or covalent interactions. The results show that all the molecules analyzed presented some specific variations in their respective local reactivity despite being labeled as aromatic compounds. This analysis provides a notion that the local reactivity is more based on the nature of the atoms and the molecular geometry than the aromatic character by itself.
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Front Endocrinol (Lausanne)
December 2024
Department of Anesthesiology, West China Hospital, Sichuan University, Chengdu, China.
Background: Evidence indicates a negative link between glucosamine and age-related cognitive decline and sarcopenia. However, the causal relationship remains uncertain. This study aims to verify whether glucosamine is causally associated with cognitive function and sarcopenia.
View Article and Find Full Text PDFLab Chip
January 2025
Nanobioelectronics Laboratory (NBEL), Department of Biomedical Engineering, Ilse Katz Institute for Nanoscale Science and Technology, Ben-Gurion University of the Negev, 8410501 Beer Sheva, Israel.
Dissolved oxygen is crucial for metabolism, growth, and other complex physiological and pathological processes; however, standard physiological models (such as organ-on-chip systems) often use ambient oxygen levels, which do not reflect the lower levels that are typically found . Additionally, the local generation of reactive oxygen species (ROS; a key factor in physiological systems) is often overlooked in biology-mimicking models. Here, we present a microfluidic system that integrates electrochemical dissolved oxygen sensors with lab-on-a-chip technology to monitor the physiological oxygen concentrations and generate hydrogen peroxide (HO; a specific ROS).
View Article and Find Full Text PDFJ Chem Inf Model
January 2025
Department of Chemistry, University of Rome, Sapienza, P.le A. Moro 5, 00185 Rome, Italy.
The oxidation of Met residues in proteins is a complex process, where protein-specific structural and dynamical features play a relevant role in determining the reaction kinetics. Aiming to a full-side perspective, we report here a comprehensive characterization of Met oxidation kinetics by hydrogen peroxide in a leptin protein case study. To do that, we estimated the reaction-free energy profile of the Met oxidation via a QM/MM approach, while the kinetics of the formation of the reactive species were calculated using classical molecular dynamics (MD) simulations.
View Article and Find Full Text PDFInfect Dis Ther
January 2025
Department of Orthopaedic Surgery, Institute of Medicine, University of Tsukuba, 1-1-1, Tennodai, Tsukuba, Ibaraki, 305-8575, Japan.
Introduction: Surgical site infection (SSI) is one of the most serious postoperative complications following instrumented spinal surgery. We previously reported the potential of continuous local antibiotic perfusion (CLAP) to retain implants for patients with SSI following instrumented spinal surgery. We conducted a retrospective multicenter study to elucidate the efficacy and limitations of CLAP for patients with SSI following instrumented spinal surgery.
View Article and Find Full Text PDFJ Phys Chem B
January 2025
Applied Theoretical Physics - Computational Physics, Physikalisches Institut, Albert-Ludwigs-Universität Freiburg, 79104 Freiburg, Germany.
The self-assembly of biological membraneless organelles can be mimicked by active droplets resulting from chemically fueled microphase separation. However, how the nonequilibrium, transient structure of these active droplets can be controlled through the physicochemical input parameters is not yet well understood. In our work, a chemically fueled two-state chemical reaction and subsequent droplet growth and decay are modeled with a reactive Brownian dynamics simulation in two spatial dimensions.
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