Giant field dependence of the low temperature relaxation of the magnetization in a dysprosium(III)-DOTA complex

The square antiprismatic Na[Dy(DOTA)(H(2)O)]·4H(2)O complex was characterised by single crystal X-ray diffraction and ac magnetic susceptometry. Two competing mechanisms for magnetic relaxation as well as the remarkable increase of six orders of magnitude in the relaxation time upon application of a static magnetic field were detected.     

Surface models and reaction barrier in Eley-Rideal formation of H2 on graphitic surfaces

The exothermic, collinearly-dominated Eley-Rideal hydrogen formation on graphite is studied with electronic structure and quantum dynamical means. In particular, the focus is on the importance of the model used to describe the graphitic substrate, in light of the marked discrepancies present in available literature results. To this end, the collinear reaction is considered and the potential energy surface is computed for a number of different graphitic surface models using Density Functional Theory (DFT) for different dynamical regimes. Quantum dynamics is performed with wavepacket techniques down to the cold collision energies relevant for the chemistry of the interstellar medium. Results show that the reactivity at moderate-to-high collision energies sensitively depends on the shape of the PES in the entrance channel, which in turn is related to the adopted surface model. At low energies we rule out the presence of any barrier to reaction, thereby highlighting the importance of quantum reflection in limiting the reaction efficiency.     

How to embed three-dimensional flexible electrodes in microfluidic devices for cell culture applications

This communication describes a simple, rapid and cost effective method of embedding a conductive and flexible material within microfluidic devices as a means to realize uniform electric fields within cellular microenvironments. Fluidic channels and electrodes are fabricated by traditional soft-lithography in conjunction with chemical etching of PDMS. Devices can be deformable (thus allowing for a combination of electro-mechanical stimulation), they are made from inexpensive materials and easily assembled by hand; this method is thus accessible to a wide range of laboratories and budgets.     

Strain induced strengthening of soft thermoplastic polyurethanes under cyclic deformation

We investigate the cyclic mechanical behavior in uniaxial tension of three different commercial thermoplastic polyurethane elastomers (TPU) often considered as a sustainable replacement for common filled elastomers. All TPU have similar hard segment contents and linear moduli but sensibly different large strain properties as shown by X-ray analysis. Despite these differences, we found a stiffening effect after conditioning in step cyclic loading which greatly differs from the common softening (also referred as Mullins effect) observed in chemically crosslinked filled rubbers. We propose that this self-reinforcement is related to the fragmentation of hard domains, naturally present in TPU, in smaller but more numerous sub-units that may act as new physical crosslinking points. The proposed stiffening mechanism is not dissimilar to the strain-induced crystallization observed in stretched natural rubber, but it presents a persistent nature. In particular, it may cause a local reinforcement where an inhomogeneous strain field is present, as is the case of a crack propagating in cyclic fatigue, providing a potential explanation for the well-known toughness and wear resistance of TPU.     

NMR-Based Approaches in the Study of Foods

In this review, the three different NMR-based approaches usually used to study foodstuffs are described, reporting specific examples. The first approach starts with the food of interest that can be investigated using different complementary NMR methodologies to obtain a comprehensive picture of food composition and structure; another approach starts with the specific problem related to a given food (frauds, safety, traceability, geographical and botanical origin, farming methods, food processing, maturation and ageing, etc.) that can be addressed by choosing the most suitable NMR methodology; finally, it is possible to start from a single NMR methodology, developing a broad range of applications to tackle common food-related challenges and different aspects related to foods.     

Regioselective Synthesis and Molecular Docking Studies of 1,5-Disubstituted 1,2,3-Triazole Derivatives of Pyrimidine Nucleobases

1,2,3-triazoles are versatile building blocks with growing interest in medicinal chemistry. For this reason, organic chemistry focuses on the development of new synthetic pathways to obtain 1,2,3-triazole derivatives, especially with pyridine moieties. In this work, a novel series of 1,5-disubstituted-1,2,3-triazoles functionalized with pyrimidine nucleobases were prepared via 1,3-dipolar cycloaddition reaction in a regioselective manner for the first time. The N1-propargyl nucleobases, used as an alkyne intermediate, were obtained in high yields (87–92%) with a new two-step procedure that selectively led to the monoalkylated compounds. Then, FeCl₃ was employed as an efficient Lewis acid catalyst for 1,3-dipolar cycloaddition between different aryl and benzyl azides and the N1-propargyl nucleobases previously synthesized. This new protocol allows the synthesis of a series of new 1,2,3-triazole derivatives with good to excellent yields (82–92%). The ADME (Absorption, Distribution, Metabolism, and Excretion) analysis showed good pharmacokinetic properties and no violations of Lipinsky’s rules, suggesting an appropriate drug likeness for these new compounds. Molecular docking simulations, conducted on different targets, revealed that two of these new hybrids could be potential ligands for viral and bacterial protein receptors such as human norovirus capsid protein, SARS-CoV-2 NSP13 helicase, and metallo-β-lactamase.     

Evidence of the Beneficial Effects of Ursolic Acid against Lung Cancer

Lung cancer is the leading cause of cancer-related deaths globally. Despite current treatment approaches that include surgery, chemotherapy, radiation and immunotherapies, lung cancer accounted for 1.79 million deaths worldwide in 2020, emphasizing the urgent need to find novel agents and approaches for more effective treatment. Traditionally, chemicals derived from plants, such as paclitaxel and docetaxel, have been used in cancer treatment, and in recent years, research has focused on finding other plant-derived chemicals that can be used in the fight against lung cancer. Ursolic acid is a polyphenol found in high concentrations in cranberries and other fruits and has been demonstrated to have anti-inflammatory, antioxidant and anticancer properties. In this review, we summarize recent research examining the effects of ursolic acid and its derivatives on lung cancer. Data from in vitro cell culture and in vivo animal studies show potent anticancer effects of ursolic acid and indicate the need for clinical studies.