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Journal of Neurochemistry Dec 2023The aim of this study was to systematically review prior research investigating the effects of contact/collision sport participation on neurometabolite levels in the... (Meta-Analysis)
Meta-Analysis Review
The effect of contact/collision sport participation without concussion on neurometabolites: A systematic review and meta-analysis of magnetic resonance spectroscopy studies.
The aim of this study was to systematically review prior research investigating the effects of contact/collision sport participation on neurometabolite levels in the absence of concussion. Four online databases were searched to identify studies that measured neurometabolite levels in contact/collision sport athletes (without concussion) using proton ( H) or phosphorus ( P) magnetic resonance spectroscopy (MRS). All study designs were acceptable for inclusion. Meta-analytic procedures were used to quantify the effect of contact/collision sport participation on neurometabolite levels and explore the impact of specific moderating factors (where sufficient data were available). Narrative synthesis was used to describe outcomes that could not be meta-analysed. Nine observational studies involving 300 contact/collision sport athletes were identified. Six studies (providing 112 effect estimates) employed longitudinal (cohort) designs and three (that could not be meta-analysed) employed case-control designs. N-acetylaspartate (NAA; g = -0.331, p = 0.013) and total creatine (tCr; creatine + phosphocreatine; g = -0.524, p = 0.029), but not glutamate-glutamine (Glx), myo-inositol (mI) or total choline (tCho; choline-containing compounds; p's > 0.05), decreased between the pre-season and mid-/post-season period. Several moderators were statistically significant, including: sex (Glx: 6 female/23 male, g = -0.549, p = 0.013), sport played (Glx: 22 American football/4 association football [soccer], g = 0.724, p = 0.031), brain region (mI: 2 corpus callosum/9 motor cortex, g = -0.804, p = 0.015), and the MRS quantification approach (mI: 18 absolute/3 tCr-referenced, g = 0.619, p = 0.003; and tCho: 18 absolute/3 tCr-referenced, g = 0.554, p = 0.005). In case-control studies, contact/collision sport athletes had higher levels of mI, but not NAA or tCr compared to non-contact sport athletes and non-athlete controls. Overall, this review suggests that contact/collision sport participation has the potential to alter neurometabolites measured via H MRS in the absence of concussion. However, further research employing more rigorous and consistent methodologies (e.g. interventional studies with consistent H MRS pulse sequences and quantifications) is required to confirm and better understand the clinical relevance of observed effects.
Topics: Humans; Male; Female; Creatine; Brain Concussion; Magnetic Resonance Spectroscopy; Choline; Receptors, Antigen, T-Cell; Aspartic Acid; Inositol
PubMed: 37908148
DOI: 10.1111/jnc.16000 -
Journal of Physics. Condensed Matter :... Sep 2023Rashba spin-orbit coupled systems are an important class of materials noted for diverse fundamental and applied phenomena. Recently, the emergence of non-linear Hall...
Rashba spin-orbit coupled systems are an important class of materials noted for diverse fundamental and applied phenomena. Recently, the emergence of non-linear Hall effect under conditions of time-reversal symmetry has been discovered in materials with broken inversion symmetry. In this work, we study the second- and third-order Hall response in Rashba systems with hexagonal warping. Starting with a low-energy model, we obtain the analytic expressions and discover the unique dipole profile in Rashba systems with hexagonal warping. Furthermore, we extend the analysis using a realistic tight-binding model. Next, we predict the existence of a third-order Hall effect in these systems, and calculate the Berry connection polarizability tensor analytically. We also show how the model parameters affect the third-order conductivity. Our predictions can help in the experimental realization of Berry curvature multipole physics in Rashba materials with hexagonal warping, and provide a new platform for engineering the non-linear Hall effects.
PubMed: 37595610
DOI: 10.1088/1361-648X/acf1eb -
Journal of Chemical Theory and... Jul 2023Dynamics simulations of high-energy O-O collisions play an important role in simulating thermal energy content and heat flux in flows around hypersonic vehicles. To...
Dynamics simulations of high-energy O-O collisions play an important role in simulating thermal energy content and heat flux in flows around hypersonic vehicles. To carry out such dynamics simulations efficiently requires accurate global potential energy surfaces and (in most algorithms) state couplings for many energetically accessible electronic states. The ability to treat collisions involving many coupled electronic states has been a challenge for decades. Very recently, a new diabatization method, the parametrically managed diabatization by deep neural network (PM-DDNN), has been developed. The PM-DDNN method uses a deep neural network architecture with an activation function parametrically dependent on input data to discover and fit the diabatic potential energy matrix (DPEM) as a function of geometry, and the adiabatic potential energy surfaces are obtained by diagonalization of a small matrix with analytic matrix elements. Here, we applied the PM-DDNN method to the six lowest-energy potential energy surfaces in the ' manifold of O to perform simultaneous diabatization and fitting; the data are obtained by extended multistate complete-active-space second-order perturbation theory. We then used the adiabatic surfaces for dynamics calculations with three methods: coherent switching with decay of mixing (CSDM), curvature-driven CSDM (κCSDM), and electronically curvature-driven CSDM (eκCSDM). The κCSDM calculations require only adiabatic potential energies and gradients. The three dynamical methods are in good agreement. We then calculated electronically nonadiabatic, electronically inelastic, and dissociative cross sections for seven initial collision energies, five initial vibrational levels, and four initial rotational levels. Trends in the electronically inelastic cross sections as functions of the initial collision energy and vibrational level were rationalized in terms of the coordinate ranges where the gaps between the second and third potential energy surfaces are small.
PubMed: 37441750
DOI: 10.1021/acs.jctc.3c00517 -
Nanomaterials (Basel, Switzerland) Sep 2023Herein, we present a new heterogeneous catalyst active toward glucose to formic acid methyl ester oxidation. The catalyst was fabricated via electrostatic immobilization...
Herein, we present a new heterogeneous catalyst active toward glucose to formic acid methyl ester oxidation. The catalyst was fabricated via electrostatic immobilization of the inorganic polyoxometalate HPA-5 catalyst H[PMoVO] onto the pore surface of amphiphilic block copolymer membranes prepared via non-solvent-induced phase separation (NIPS). The catalyst immobilization was achieved via wet impregnation due to strong coulombic interactions between protonated tertiary amino groups of the polar poly(2-(dimethylamino)ethyl methacrylate) block and the anionic catalyst. Overall, three sets of five consecutive catalytic cycles were performed in an autoclave under 90 °С and 11.5 bar air pressure in methanol, and the corresponding yields of formic acid methyl ester were quantified via head-space gas chromatography. The obtained results demonstrate that the membrane maintains its catalytic activity over multiple cycles, resulting in high to moderate yields in comparison to a homogeneous catalytic system. Nevertheless, presumably due to leaching, the catalytic activity declines over five catalytic cycles. The morphological and chemical changes of the membrane during the prolonged catalysis under harsh conditions were examined in detail using different analytic tools, and it seems that the underlying block copolymer is not affected by the catalytic process.
PubMed: 37764527
DOI: 10.3390/nano13182498 -
Journal of Biochemical and Molecular... Oct 2023Multidrug resistance (MDR) causes difficulties in the treatment of infections and cancer. Research and development studies have become increasingly important for the...
Multidrug resistance (MDR) causes difficulties in the treatment of infections and cancer. Research and development studies have become increasingly important for the strategy of preventing MDR. There is a need for new multitarget drug research and advancement to reduce the development of drug resistance in drug-drug interactions and reduce cost and toxic effects. This study aimed to determine the effects of multi-target triazene compounds on antibacterial, antifungal, antiviral, cytotoxic, and larvicidal activities were investigated in vitro. A series of 12 novel of 1,3-diaryltriazene-substituted sulfadiazine (SDZ) derivatives were synthesized, and the obtained pure products characterized in detail by spectroscopic and analytic methods (FT-IR, H-NMR, C-NMR, and melting points). The antibacterial and antifungal activities of these derivatives (AH1-12) were determined by broth microdilution method. All derivatives have been evaluated in cell-based assays for cytotoxic and antiviral activities against Modified Vaccinia Virus Ankara. The larvicidal efficacy of these chemical compounds was also investigated by using Lucilia sericata (L. sericata) larvae. Twelve 1,3-diaryltriazene-substituted SDZ derivatives (AH1-12) were designed and developed as potent multitargeted compounds. Among them, the AH1 derivative showed the most antibacterial and antifungal activity. Besides, synthesized derivatives AH2, AH3, AH5, and AH7 showed higher antiviral activity than SDZ. All synthesized derivatives showed higher cytotoxic activity than SDZ. Also, they showed larvicidal activity at 72 h of the experiment. As a result, these compounds might be great leads for the development of next-generation multitargeted agents.
Topics: Sulfadiazine; Antifungal Agents; Triazenes; Spectroscopy, Fourier Transform Infrared; Antineoplastic Agents; Anti-Bacterial Agents; Antiviral Agents; Microbial Sensitivity Tests; Structure-Activity Relationship
PubMed: 37466109
DOI: 10.1002/jbt.23467 -
Journal of Magnetic Resonance (San... Aug 2023Nuclear magnetic resonance (NMR) has been instrumental in deciphering the structure of proteins. Here we show that transverse NMR relaxation, through its time-dependent...
Nuclear magnetic resonance (NMR) has been instrumental in deciphering the structure of proteins. Here we show that transverse NMR relaxation, through its time-dependent relaxation rate, is distinctly sensitive to the structure of complex materials or biological tissues at the mesoscopic scale, from micrometers to tens of micrometers. Based on the ideas of universality, we show analytically and numerically that the time-dependent transverse relaxation rate approaches its long-time limit in a power-law fashion, with the dynamical exponent reflecting the universality class of mesoscopic magnetic structure. The spectral line shape acquires the corresponding non-analytic power law singularity at zero frequency. We experimentally detect the change in the dynamical exponent as a result of the transition into maximally random jammed state characterized by hyperuniform correlations. The relation between relaxational dynamics and magnetic structure opens the way for noninvasive characterization of porous media, complex materials and biological tissues.
PubMed: 37392588
DOI: 10.1016/j.jmr.2023.107476 -
Journal of Molecular Graphics &... Dec 2023Protein tyrosine phosphatase 1B (PTP1B) has proven to be an attractive target for the treatment of cancer, diabetes and other diseases. Although many PTP1B inhibitors...
Protein tyrosine phosphatase 1B (PTP1B) has proven to be an attractive target for the treatment of cancer, diabetes and other diseases. Although many PTP1B inhibitors with various scaffolds have been developed, there is still a lack of PTP1B inhibitor with high specificity and acceptable pharmacological properties. Therefore, it is urgent to develop more methods to explore complex action mode of PTP1B and ligands for designing ideal PTP1B modulators. In this work, we developed a potential molecular dynamics (MD) analytic mode to analyze the mechanism of active compounds 6a and 6e against PTP1B from different perspectives, including the stable ability, interactions and binding site of ligand and protein, the binding energy, relative movement between residues and changes in protein internal interactions. The simulated results demonstrated that compound 6a bound more stably to the active pocket of PTP1B than 6e due to its smaller molecular volume (326 Å), matched electronegativity, and enhanced the positive correlation motion of residues, especially for WPD loop and P loop. Lastly, compound 6a as a competitive inhibitor for PTP1B was verified by enzyme kinetic assay. This work successfully studied the mechanism of compound 6a against PTP1B from various aspects, enriched the analysis of interaction mode between PTP1B and inhibitors. In summary, we hope that this work could provide more theoretical information for designing and developing more novel and ideal PTP1B inhibitors in the future.
Topics: Humans; Molecular Dynamics Simulation; Binding Sites; Enzyme Inhibitors; Protein Binding; Neoplasms; Protein Tyrosine Phosphatase, Non-Receptor Type 1
PubMed: 37544021
DOI: 10.1016/j.jmgm.2023.108585 -
Medicina Oral, Patologia Oral Y Cirugia... Sep 2023A new classification for periodontitis has been adopted in clinical practice. However, there are still discussions regarding this new classification and difficulties in... (Meta-Analysis)
Meta-Analysis
BACKGROUND
A new classification for periodontitis has been adopted in clinical practice. However, there are still discussions regarding this new classification and difficulties in its adoption, both by professionals and researchers. Thus, this study aimed to evaluate which salivary biomarkers are present in periodontitis, following the new classification of periodontal diseases through meta-analysis.
MATERIAL AND METHODS
A literature search was carried out in the scientific databases: PubMed, Scielo and Google scholar to select studies. The selection of studies was followed by two authors upon reading of the title, abstract and full text. The necessary data were collected and statistical analyses were performed using the Review Manager statistical software version 5.4, with calculation of Mean Difference, heterogeneity (I²) and funnel plot with P < 0.05.
RESULTS
After following the selection criteria, 9 articles were selected for comparison. The studies address the presence of biomarkers in the saliva of patients with periodontitis and their possible use in the monitoring and diagnosis of the disease. For the meta-analytic comparison, a sample size of 1,983 individuals was used. Statistical analyses showed that nitric oxide, IL-6, IL-1B and osteoprotegerin are substances that are significantly present in patients with periodontitis (P < 0.05).
CONCLUSIONS
IL-6, nitric oxide, IL-1B, TNF-α and osteoprotegerin are among the most present biomarkers in patients with periodontitis, and may be used in the future as a monitoring of periodontal disease. The present study also revealed that there was no statistically significant difference in the concentration of these biomarkers for clinical distinction from periodontitis.
Topics: Humans; Osteoprotegerin; Nitric Oxide; Interleukin-6; Periodontitis; Biomarkers; Saliva; Chronic Periodontitis
PubMed: 37026605
DOI: 10.4317/medoral.25876 -
Reproductive Toxicology (Elmsford, N.Y.) Oct 2023RTH258 (brolucizumab) is a humanized single chain antibody fragment, the smallest functional unit of an antibody designed to target vascular endothelial growth factor in...
RTH258 (brolucizumab) is a humanized single chain antibody fragment, the smallest functional unit of an antibody designed to target vascular endothelial growth factor in angiogenic retinal disease. To further understand the safe use of RTH258, this study assessed the potential impact of intravitreal RTH258 on pre- and postnatal development in the offspring of cynomolgus monkeys following administration to the mother. Three groups of 16 pregnant females were included: a low dose group (RTH258 3 mg/50 µl [60 mg/ml]), a high dose group (RTH258 6 mg/50 µl [120 mg/ml]), and a control group. Maternal animals were administered a single injection of 50 µl in the right eye once every four weeks. Animals were observed daily and detailed observations were collected before and after the first dose, and then weekly thereafter. Following parturition, observations of infants included external, morphological, and ophthalmic examinations; neurobehavioral test battery; grip strength; and skeletal development. Blood samples for hematology, coagulation, and clinical chemistry were collected from non-fasted maternal and infant animals. No RTH258-related deaths occurred in maternal dams or infants. No RTH258-related clinical observations were noted in maternal animals or in surviving infants - there were no changes in gestation length; pregnancy loss; deaths; body weight/weight change; infant grip strength; infant external, morphological, or skeletal evaluations; ophthalmoscopy or neurobehavioral observations; or clinical pathology parameters. RTH258 had no impact on pregnancy or parturition; embryo-fetal development; or survival, growth, or postnatal development of offspring when administered via repeated intravitreal administration.
Topics: Humans; Pregnancy; Animals; Female; Macaca fascicularis; Vascular Endothelial Growth Factor A; Antibodies, Monoclonal, Humanized; Parturition
PubMed: 37666285
DOI: 10.1016/j.reprotox.2023.108468 -
Physical Chemistry Chemical Physics :... Sep 2023The non-additive three-body interaction potential for helium was computed using the coupled-cluster theory and the full configuration interaction method. The obtained...
The non-additive three-body interaction potential for helium was computed using the coupled-cluster theory and the full configuration interaction method. The obtained potential comprises an improved nonrelativistic Born-Oppenheimer energy and the leading relativistic and nuclear-motion corrections. The mean absolute uncertainty of our calculations due to the incompleteness of the orbital basis set was determined employing complete-basis-set extrapolation techniques and was found to be 1.2%. For three helium atoms forming an equilateral triangle with the side length of 5.6 bohr - a geometry close to the minimum of the total potential energy surface - our three-body potential amounts to -90.6 mK, with an estimated uncertainty of 0.5 mK. An analytic function, developed to accurately fit the computed three-body interaction energies, was chosen to correctly describe the asymptotic behavior of the three-body potential for trimer configurations corresponding to both the three-atomic and the atom-diatom fragmentation channels. For large triangles with sides , , and , the potential takes correctly into account all angular terms decaying as -l12 -m23 -n21 with + + ≤ 14 for the nonrelativistic Born-Oppenheimer energy and + + ≤ 9 for the post-Born-Oppenheimer corrections. We also developed a short-range analytic function describing the local behavior of the total uncertainty of the computed three-body interaction energies. Using both fits we calculated the third pressure and acoustic virial coefficients for helium and their uncertainties for a wide range of temperatures. The results of these calculations were compared with available experimental data and with previous theoretical determinations. The estimated uncertainties of present calculations are 3-5 times smaller than those reported in the best previous works.
PubMed: 37548243
DOI: 10.1039/d3cp01794j