Building symmetric polynomials to fit a potential energy surface: application to an A_2B_2 molecule

We present a method to build potential energy surfaces with the correct permutational symmetry of identical atoms. It is explained and applied to an A $_2$ B $_2$ molecular system. This method allows us to use different reference geometries, which are often needed in large molecules.     

Online Monitoring of Electrochemical Carbon Corrosion in Alkaline Electrolytes by Differential Electrochemical Mass Spectrometry

Carbon corrosion at high anodic potentials is a major source of instability, especially in acidic electrolytes and impairs the long‐term functionality of electrodes. In‐depth investigation of carbon corrosion in alkaline environment by means of differential electrochemical mass spectrometry (DEMS) is prevented by the conversion of CO₂ into CO₃^2?. We report the adaptation of a DEMS system for online CO₂ detection as the product of carbon corrosion in alkaline electrolytes. A new cell design allows for in situ acidification of the electrolyte to release initially dissolved CO₃^2? as CO₂ in front of the DEMS membrane and its subsequent detection by mass spectrometry. DEMS studies of a carbon‐supported nickel boride (Ni_xB/C) catalyst and Vulcan XC 72 at high anodic potentials suggest protection of carbon in the presence of highly active oxygen evolution electrocatalysts. Most importantly, carbon corrosion is decreased in alkaline solution.     

Parallel Homochiral and Anti‐Parallel Heterochiral Hydrogen‐Bonding Interfaces in Multi‐Helical Abiotic Foldamers

A hydrogen‐bonding interface between helical aromatic oligoamide foldamers has been designed to promote the folding of a helix‐turn‐helix motif with a head‐to‐tail arrangement of two helices of opposite handedness. This design complements an earlier helix‐turn‐helix motif with a head‐to‐head arrangement of two helices of identical handedness interface. The two motifs were shown to have comparable stability and were combined in a unimolecular tetra‐helix fold constituting the largest abiotic tertiary structure to date.     

From a Medicinal Mushroom Blend a Direct Anticancer Effect on Triple-Negative Breast Cancer: A Preclinical Study on Lung Metastases

Bioactive metabolites isolated from medicinal mushrooms (MM) used as supportive treatment in conventional oncology have recently gained interest. Acting as anticancer agents, they interfere with tumor cells and microenvironment (TME), disturbing cancer development/progression. Nonetheless, their action mechanisms still need to be elucidated. Recently, using a 4T1 triple-negative mouse BC model, we demonstrated that supplementation with Micotherapy U-Care, a MM blend, produced a striking reduction of lung metastases density/number, paralleled by decreased inflammation and oxidative stress both in TME and metastases, together with QoL amelioration. We hypothesized that these effects could be due to either a direct anticancer effect and/or to a secondary/indirect impact of Micotherapy U-Care on systemic inflammation/immunomodulation. To address this question, we presently focused on apoptosis/proliferation, investigating specific molecules, i.e., PARP1, p53, BAX, Bcl2, and PCNA, whose critical role in BC is well recognized. We revealed that Micotherapy U-Care is effective to influence balance between cell death and proliferation, which appeared strictly interconnected and inversely related (p53/Bax vs. Bcl2/PARP1/PCNA expression trends). MM blend displayed a direct effect, with different efficacy extent on cancer cells and TME, forcing tumor cells to apoptosis. Yet again, this study supports the potential of MM extracts, as adjuvant supplement in the TNBC management.     

Laquinimod Modulates Human Astrocyte Function and Dampens Astrocyte-Induced Neurotoxicity during Inflammation

Astrocytes greatly participate to inflammatory and neurotoxic reactions occurring in neurodegenerative diseases and are valuable pharmacological targets to support neuroprotection. Here we used human astrocytes generated from reprogrammed fibroblasts as a cellular model to study the effect of the compound Laquinimod and its active metabolite de-Laquinimod on astrocyte functions and the astrocyte–neuron interaction. We show that human iAstrocytes expressed the receptor for the inflammatory mediator IL1 and responded to it via nuclear translocation of NFκB, an event that did not occur if cells were treated with Laquinimod, indicating a direct anti-inflammatory activity of the drug on the human astrocyte. Similarly, while exposure to IL1 downregulated glial glutamate transporters GLAST and GLT1, treatment with Laquinimod supported maintenance of physiological levels of these proteins despite the inflammatory milieu. Laquinimod also induced nuclear translocation of the aryl hydrocarbon receptor (AHR), suggesting that drug action was mediated by activation of the AHR pathway. However, the drug was effective despite AHR inhibition via CH223191, indicating that AHR signaling in the astrocyte is dispensable for drug responses. Finally, in vitro experiments with rat spinal neurons showed that laquinimod did not exert neuroprotection directly on the neuron but dampened astrocyte-induced neurodegeneration. Our findings indicate that fibroblast-derived human astrocytes represent a suitable model to study astrocyte–neuron crosstalk and demonstrate indirect, partial neuroprotective efficacy for laquinimod.     

Mediterranean diet in a Sicilian student population. Second part: breakfast and its nutritional profile

Abstract

Breakfast habits affect the nutritional status and health of people, in particular children and adolescents. This is the second part a previous study about the adherence to the Mediterranean diet in a Sicilian (Italy) student population. The investigation analysed both normal weight and overweight subjects in order to understand how eating habits, number of meals and daily calorie intakes could affect their body mass indexes (BMI). The aim of this second part was to analyse the breakfast nutritional profiles of this student population. The results highlighted that breakfast was regularly consumed by a percentage ranging from a maximum of 84% (in normal subjects) to a minimum value of 57.4% (in overweight/obese students). Milk, yoghurt, sugar, bread/rusk and tea contributed as main foods to the breakfast composition. The results highlighted that subjects who consumed breakfast showed lower BMI values with significant differences between normal and overweight/obese students.     

Pyrolysis-gas chromatography/fourier-transform infrared spectrometry of poly(ester urethane) elastomers

Three types of industrial poly (ester urethane) elastomers were studied by Curie–point pyrolysis–gas chromatography/Fourier–Transform infrared spectrometry (Py–GC/FTIR) with a maximum pyrolysis temperature of 973 K. The samples chosen were the Urepans 600 and 641 from Bayer and Elastollan C 78 A from BASF/Elastogran. The poly(ester urethane) elastomers are composed of three units: a polyesterdiol, a short chain diol and a diisocyanate. Py–GC/FTIR allows a rapid and unambiguous identification of the polymer chains by key fragments.     

Potential Anti-Inflammatory Effect of Rosmarinus officinalis in Preclinical In Vivo Models of Inflammation

This systematic review aimed to evaluate the potential anti-inflammatory effect of Rosmarinus officinalis in preclinical in vivo models of inflammation. A search was conducted in the databases PubMed, Scopus, and Web of Science, with related keywords. The inclusion criteria were inflammation, plant, and studies on rats or mice; while, the exclusion criteria were reviews, studies with in vitro models, and associated plants. The predominant animal models were paw edema, acute liver injury, and asthma. Rosemary was more commonly used in its entirety than in compounds, and the prevalent methods of extraction were maceration and hydrodistillation. The most common routes of administration reported were gavage, intraperitoneal, and oral, on a route-dependent dosage. Treatment took place daily, or was single-dose, on average for 21 days, and it more often started before the induction. The most evaluated biomarkers were tumor necrosis factor (TNF)-α, interleukin (IL)-1β, IL-6, IL-10, myeloperoxidase (MPO), catalase (CAT), glutathione (GSH), glutathione peroxidase (GPx), malondialdehyde (MDA), and superoxide dismutase (SOD). The best results emerged at a dose of 60 mg/kg, via IP of carnosic acid, a dose of 400 mg/kg via gavage of Rosmarinus officinalis, and a dose of 10 mg/kg via IP of rosmarinic acid. Rosmarinus officinalis L. showed anti-inflammatory activity before and after induction of treatments.     

Spectroscopic and quantum-chemical study of molecular interactions of iso-quinolinium ylids in polar solutions

Abstract

Three iso-quinolinium ylids are studied by visible electron absorption spectroscopy from the point of view of their interactions with solvent molecules. The quantum mechanical calculations with Spartan 14 Program and solvatochromism of the intramolecular charge transfer visible absorption band of the studied molecules emphasized the prevalence of universal orientation-induction interactions in aprotic solvents and additionally the presence of hydrogen bond between the ylid molecules and the hydroxyl groups of the solvent molecules. The contribution of each type of interactions in the studied solutions is finally established by a multilinear regression applied to solvatochromic data.