A pulsar in a binary with a compact object in the mass gap between neutron stars and black holes.

Some compact objects observed in gravitational wave events have masses in the gap between known neutron stars (NSs) and black holes (BHs). The nature of these mass gap objects is unknown, as is the formation of their host binary systems. We report pulsar timing observations made with the Karoo Array Telescope (MeerKAT) of PSR J0514-4002E, an eccentric binary millisecond pulsar in the globular cluster NGC 1851. We found a total binary mass of 3.887 ± 0.004 solar masses (M⊙), and multiwavelength observations show that the pulsar's binary companion is also a compact object. The companion's mass (2.09 to 2.71 M⊙, 95% confidence interval) is in the mass gap, indicating either a very massive NS or a low-mass BH. We propose that the companion formed in a merger between two earlier NSs.

Anxiolytic and anticonvulsant effect of Ibuprofen derivative through GABAergic neuromodulation in adult Zebrafish.

Anxiety and epilepsy affect millions of people worldwide, and the treatment of these pathologies involves the use of Benzodiazepines, drugs that have serious adverse effects such as dependence and sedation, so the discovery of new anxiolytic and antiepileptic drugs are necessary. Many routes for synthesizing ibuprofen derivatives have been developed, and these derivatives have shown promising pharmacological effects. Therefore, this study aims to evaluate its anxiolytic and anticonvulsant effect against the adult Zebrafish animal model of Ibuprofen (IBUACT) and its interaction with the GABAergic receptor through in silico studies. The light/dark preference test (Scototaxis test) was used to evaluate the anxiolytic behavior of adult Zebrafish acutely treated with IBUACT and Diazepam, and their anticonvulsant effects were investigated through the pentylenetetrazol (PTZ)-induced seizure model. Animals treated with IBUACT showed anxiolytic behavior similar to Diazepam, and pretreatment with flumazenil reversed this behavior. PTZ-induced seizures were delayed by IBUACT in all three stages and were shown to bind strongly in the Diazepam region of GABAA. In addition, this work presents evidence of new pharmacological applications of ibuprofen derivative in pathologies of the central nervous system (CNS), opening the horizon for new studies.Communicated by Ramaswamy H. Sarma.

Elucidating the phase transitions of decanoic-acid crystal by XRD, Raman, group theory and Gibbs energy analyses combined with DFT calculations.

This research reports a series of phase transitions in the decanoic-acid (DA) crystal under low-temperature conditions, which were elucidated by XRD, Raman scattering and DFT calculations in a dimer of DA in the C form (monoclinic structure). The first phase change was noticed within the 210-190 K interval duly characterized as a transition of second-order type, as indicated by Gibbs energy behavior, suggesting that the monoclinic structure (P21/c) of the crystal is not changed. The second change was observed nearly 110-90 K, whose transition is first-order type occurring from the C form to an A form (triclinic), possibly belonging to the P1 space group. This new polymorphic phase was duly predicted through DFT calculations. According to Gibbs energy behavior, the third phase change (∼30-10 K) is proposed to be a transition from the A form to a new polymorphic phase that probably is a first-order transition, likely associated with a change from the P1 space group to P-1. Furthermore, group theory and wavenumber vs temperature plots' analyses corroborated the phase transitions undergone by DA crystal. In addition, anharmonicity effects in several Raman bands' behavior were noticed during the cooling. A correct assignment for the Raman and IR modes via DFT calculations at room-temperature conditions is also provided herein.

Physicochemical properties calculated using DFT method and changes of 5-methyluridine hemihydrate crystals at high temperatures.

5-methyluridine hemihydrate (5 mU) single crystals were synthesized by the slow solvent evaporation method. The physicochemical properties, such as frontier molecular orbitals, global reactivity indices and vibrational were computationally studied through density functional theory (DFT). In addition, structural, vibrational, and thermal properties were obtained by powder X-ray diffraction (PXRD), Raman spectroscopy, thermogravimetric (TG) analysis and differential scanning calorimetry (DSC). PXRD evaluated the structural behavior of 5 mU crystal in the temperature range of 300-460 K. The high-temperature PXRD results suggested that the crystal undergoes two dehydration processes, being a first occurring from the orthorhombic structure (P21212) to triclinic (P1), in which the water losses occurred around 380 K. A second dehydration triggers the change from the triclinic structure to monoclinic (P21) within the 420-435 K temperature range. Furthermore, after this temperature, the anhydrous 5 mU suffers a melting process near 460 K, which is remarkably characterized as an irreversible process. Raman spectroscopy was carried out to identify the vibrational modes linked to the water molecule and the noticeable changes in these bands due to high-temperature effects around 380 K and 410 K. Indeed, changes on Raman bands, such as intensity inversion, the disappearance of bands associated with the hydrogen bonds formed from the water molecules and uracil group, and the ribose group were observed. Finally, this study provided details on the structural and vibrational changes caused by the dehydration of 5 mU crystals and the importance of hydrogen bonds for understanding the intermolecular interactions of the 5 mU, a methylated nucleoside with important biological functions.

Na-TiNT Nanocrystals: Synthesis, Characterization, and Antibacterial Properties.

Titanium nanotubes have attractive morphological and physicochemical properties for several applications, such as high surface area, mesoporous structure, good stability, ion exchange capacity, and antibacterial property. Therefore, the field of nanotube applications is increasingly expanding, such as in solar cells sensitized by dye, photocatalysis, and antibacterial activity, among others. Therefore, a study of the antibacterial properties of sodium titanate nanotubes (Na-TiNTs) was carried out together with physicochemical characterizations, such as Raman spectroscopy which shows a peak characteristic of Na-O-Ti from nanotube-agglomerated regions. The XRD diffractogram confirmed the Raman spectra and evidenced the crystalline structure associated to Na-TiNT, which showed the characteristic peaks of the sodium trititanate crystal. SEM and TEM images showed the morphology of hollow nanotubes and forming semispherical particles. EDS shows the percentage values of each of the compounds in the Na-TiNT. The bacterial activity of the Na-TiNT was analyzed in Escherichia coli, Staphylococcus aureus, and Pseudomonas aeruginosa. Na-TiNT modified the activity of the gentamicin and norfloxacin antibiotics against multiresistant strains. Synergistic effects against Gram-positive S. aureus 10 and Gram-negative P. aeruginosa 15 bacteria were observed when the Na-TiNT was associated with gentamicin, reducing the concentration of this antibiotic that is required to inhibit bacterial growth. Another synergic effect was observed for S. aureus 10 with norfloxacin.

Characterization and Evaluation of Layered Bi2WO6 Nanosheets as a New Antibacterial Agent.

Background: Pathogenic microorganisms are causing increasing cases of mortality and morbidity, along with alarming rates of ineffectiveness as a result of acquired antimicrobial resistance. Bi2WO6 showed good potential to be used as an antibacterial substance when exposed to visible light. This study demonstrates for the first time the dimension-dependent antibacterial activity of layered Bi2WO6 nanosheets. Materials and methods: The synthesized layered Bi2WO6 nanosheets were prepared by the hydrothermal method and characterized by powder X-ray diffraction (XRD), scanning electron microscopy (SEM), atomic force microscopy (AFM), and Raman and Fourier transform infrared spectroscopy (FTIR). Antibacterial and antibiotic-modulation activities were performed in triplicate by the microdilution method associated with visible light irradiation (LEDs). Results: Bi2WO6 nanosheets were effective against all types of bacteria tested, with MIC values of 256 µg/mL against Escherichia coli standard and resistant strains, and 256 µg/mL and 32 µg/mL against Staphylococcus aureus standard and resistant strains, respectively. Two-dimensional (2D) Bi2WO6 nanosheets showed antibacterial efficiency against both strains studied without the presence of light. Conclusions: Layered Bi2WO6 nanosheets revealed dimension-dependent antibacterial activity of the Bi2WO6 system.

Aminophenyl chalcones potentiating antibiotic activity and inhibiting bacterial efflux pump.

Chalcones and their derivatives are substances of great interest for medicinal chemistry due to their antibacterial activities. As the bacterial resistance to clinically available antibiotics has become a worldwide public health problem, it is essential to search for compounds capable of reverting the bacterial resistance. As a possibility, the chalcone class could be an interesting answer to this problem. The chalcones (2E)-1-(4'-aminophenyl)-3-(phenyl)­prop-2-en-1-one (APCHAL), and (2E)-1-(4'-aminophenyl)-3-(4-chlorophenyl)­prop-2-en-1-one (ACLOPHENYL) were synthesized by the Claisen-Schmidt condensation and characterized by 1H and 13C nuclear magnetic resonance (NMR), Fourier-transform infrared (FT-IR), and mass spectrometry (MS), In addition, microbiological tests were performed to investigate the antibacterial activity, modulatory potential, and efflux pump inhibition against Staphylococcus aureus (S. aureus) multi-resistant strains. Regarding the S. aureus Gram-positive model, the APCHAL presented synergism with gentamicin and antagonism with penicillin. APCHAL reduced the Minimum inhibitory concentration (MIC) of gentamicin by almost 70%. When comparing the effects of the antibiotic modifying activity of ACLOPHENYL and APCHAL, a loss of synergism is noted with gentamicin due to the addition of a chlorine to the substance structure. For Escherichia coli (E. coli) a total lack of effect, synergistic or antagonistic, was observed between ACLOPHENYL and the antibiotics. In the evaluation of inhibition of the efflux pump, both chalcones presented a synergistic effect with norfloxacin and ciprofloxacin against S. aureus, although the effect is much less pronounced with ACLOPHENYL. The effect of APCHAL is particularly notable against the K2068 (MepA overexpresser) strain, with synergistic effects with both ciprofloxacin and ethidium bromide. The docking results also show that both compounds bind to roughly the same region of the binding site of 1199B (NorA overexpresser), and that this region overlaps with the preferred binding region of norfloxacin. The APCHAL chalcone may contribute to the prevention or treatment of infectious diseases caused by multidrug-resistant S. aureus.

High pressure Raman spectra and DFT calculation of glyphosate.

Glyphosate, N-(phosphonomethyl)glycine, (C3H8NO5P), was obtained through the method of slow evaporation method from aqueous solution and its structure analyzed through X-ray diffraction and the Rietveld method. The normal modes of the crystal were investigated using Raman spectroscopy and Density Functional Theory to obtain the assignment of most of the normal modes in the spectral range between 3070 and 45 cm-1. The crystal was compressed to high pressure through a diamond anvil cell, up to 6.2 GPa. From the behavior of the modes corresponding to both internal modes and lattice modes it was possible to discovery two phase transitions undergone by glyphosate, one between 0.97 and 1.5 GPa and other in the pressure interval 4.29-4.63 GPa. The analysis of the Raman spectra also indicates a certain disorder and conformational changes of the molecules in the unit cell at high pressure. Additionally, the phase transitions revealed to be reversible, with no cracking of the sample in the compression - decompression run.

Physicochemical investigation of shrimp fossils from the Romualdo and Ipubi formations (Araripe Basin).

The Ipubi and Romualdo Formations are Cretaceous units of the Araripe Basin (Santana Group). The first and most ancient was deposited in a lake environment, and some fossils were preserved in shales deposited under blackish conditions. The second was deposited in a marine environment, preserving a rich paleontological content in calcareous concretions. Considering that these two environments preserved their fossils under different processes, in this work we investigated the chemical composition of two fossilized specimens, one from each of the studied stratigraphic units, and compared them using vibrational spectroscopy techniques (Raman and IR), X-ray diffraction and large-field energy-dispersive X-ray spectroscopy (EDS) mappings. Calcite was observed as the dominant phase and carbon was observed in the fossils as a byproduct of the decomposition. The preservation of hydroxide calcium phosphate (Ca10(PO4)6(OH)2, hydroxyapatite) was observed in both fossils. In addition, it was observed that there was a smaller amount of pyrite (pyritization) in the Romualdo Formation sample than in the Ipubi one. Large-field EDS measurements showed the major presence of the chemical elements calcium, oxygen, iron, aluminum and fluoride in the Ipubi fossil, indicating a greater influence of inorganic processes in its fossilization. Our results also suggest that the Romualdo Formation fossilization process involved the substitution of the hydroxyl group by fluorine, providing durability to the fossils.

Response to comment on 'Hydrogen bonds in crystalline d-alanine: diffraction and spectroscopic evidence for differences between enantiomers'.

A response is given to comments by Bürgi & Macchi [IUCrJ (2018), 5, 654-657] about Belo et al. [IUCrJ (2018), 5, 6-12.].

Raman studies of nanocomposites catalysts: temperature and pressure effects of CeAl, CeMn and NiAl oxides.

High temperature and pressure effects on the physicochemical properties of binary oxides catalysts were investigated. The nanocomposites catalysts comprising of CeAl, CeMn and NiAl were characterized through various physicochemical techniques. A study of the temperature and pressure induced phenomena monitored by Raman spectroscopy was proposed and discussed. Spectral modifications of the Raman modes belonging to the CeMn suggest structural changes in the solid due to the MnO2 phase oxidation with increasing temperature. The thermal expansion and lattice anharmonicity effects were observed on CeMn due to lack of stability of the lattice vacancies. The CeAl and NiAl composites presented crystallographic stability at low temperatures however, undertake a phase transformation of NiO/Al2O3 into NiAl2O4, mostly without any deformation in its structure with increasing the temperature. It was also inferred that the binary oxides are more stables in comparison with monoxides. Detailed pressure-dependent Raman measurements of the T2g phonon mode of CeMn and NiAl revealed that the pressure contributes to modify bonds length and reduces the particles sizes of the solids. On the contrary, high pressure on CeAl sample improved the stability with addition of Al2O3 in the CeO2 lattice. The results then suggest a good stability of CeAl and NiAl composite catalysts at high pressure and low temperature and show how to prospect of tuning the catalysis for surface reactions entirely through in situ spectroscopic investigations means.

Hydrogen bonds in crystalline d-alanine: diffraction and spectroscopic evidence for differences between enantiomers.

Enantiomeric amino acids have specific physiological functions in complex biological systems. Systematic studies focusing on the solid-state properties of d-amino acids are, however, still limited. To shed light on this field, structural and spectroscopic studies of d-alanine using neutron powder diffraction, polarized Raman scattering and ab initio calculations of harmonic vibrational frequencies were carried out. Clear changes in the number of vibrational modes are observed as a function of temperature, which can be directly connected to variations of the N-D bond lengths. These results reveal dissimilarities in the structural properties of d-alanine compared with l-alanine.

Pressure-induced phase transition and fracture in α-MoO3 nanoribbons.

MoO3 nanoribbons were studied under different pressure conditions ranging from 0 to 21GPa at room temperature. The effect of the applied pressure on the spectroscopic and morphologic properties of the MoO3 nanoribbons was investigated by means of Raman spectroscopy and scanning electron microscopy techniques. The pressure dependent Raman spectra of the MoO3 nanoribbons indicate that a structural phase transition occurs at 5GPa from the orthorhombic α-MoO3 phase (Pbnm) to the monoclinic MoO3-II phase (P21/m), which remains stable up to 21GPa. Such phase transformation occurs at considerably lower pressure than the critical pressure for α-MoO3 microcrystals (12GPa). We suggested that the applanate morphology combined with the presence of crystalline defects in the sample play an important role in the phase transition of the MoO3 nanoribbons. Frequencies and linewidths of the Raman bands as a function of pressure also suggest a pressure-induced morphological change and the decreasing of the nanocrystal size. The observed spectroscopic changes are supported by electron microscopy images, which clearly show a pressure-induced morphologic change in MoO3 nanoribbons.

Raman evidence for pressure-induced formation of diamondene.

Despite the advanced stage of diamond thin-film technology, with applications ranging from superconductivity to biosensing, the realization of a stable and atomically thick two-dimensional diamond material, named here as diamondene, is still forthcoming. Adding to the outstanding properties of its bulk and thin-film counterparts, diamondene is predicted to be a ferromagnetic semiconductor with spin polarized bands. Here, we provide spectroscopic evidence for the formation of diamondene by performing Raman spectroscopy of double-layer graphene under high pressure. The results are explained in terms of a breakdown in the Kohn anomaly associated with the finite size of the remaining graphene sites surrounded by the diamondene matrix. Ab initio calculations and molecular dynamics simulations are employed to clarify the mechanism of diamondene formation, which requires two or more layers of graphene subjected to high pressures in the presence of specific chemical groups such as hydroxyl groups or hydrogens.The synthesis of two-dimensional diamond is the ultimate goal of diamond thin-film technology. Here, the authors perform Raman spectroscopy of bilayer graphene under pressure, and obtain spectroscopic evidence of formation of diamondene, an atomically thin form of diamond.

Association between the location of colon polyps at baseline and surveillance colonoscopy - A retrospective study.

INTRODUCTION: Several factors are used to stratify the probability of polyp recurrence. However, there are no studies correlating the location of the initial polyps and the recurrent ones. The aim of this study was to verify whether the polyp location at the surveillance colonoscopy was correlated with the location of the previously excised polyps at the baseline colonoscopy. METHODS: A retrospective study of patients submitted to colonoscopy with presence and excision of all polyps, followed by a surveillance colonoscopy. Polyp location was divided into proximal/distal to splenic flexure and rectum. Characteristics and recurrent rates at the same colon location were also evaluated. RESULTS: Out of the 346 patients who underwent repeated colonoscopy, 268 (77.4%) had at least 1 polyp detected. For all the segments there was an increased risk of recurrent polyps in the same location and it was about four times higher in proximal (OR 3.5; CI 2.1-6.0) and distal colon segments (OR 3.8; CI 2.1-6.8), followed by three times higher in the rectum (OR 2.6; CI 1.5-4.6). No difference was found between the rates of recurrence at the same segment, taking into consideration the polyp morphology, size, polypectomy technique employed and histological classification. CONCLUSION: There seems to be a significant association between polyp location at baseline and surveillance colonoscopy.

Association between the location of colon polyps at baseline and surveillance colonoscopy - A retrospective study

Introduction: Several factors are used to stratify the probability of polyp recurrence. However, there are no studies correlating the location of the initial polyps and the recurrent ones. The aim of this study was to verify whether the polyp location at the surveillance colonoscopy was correlated with the location of the previously excised polyps at the baseline colonoscopy. Methods: A retrospective study of patients submitted to colonoscopy with presence and excision of all polyps, followed by a surveillance colonoscopy. Polyp location was divided into proximal/ distal to splenic flexure and rectum. Characteristics and recurrent rates at the same colon location were also evaluated. Results: Out of the 346 patients who underwent repeated colonoscopy, 268 (77.4%) had at least 1 polyp detected. For all the segments there was an increased risk of recurrent polyps in the same location and it was about four times higher in proximal (OR 3.5; CI 2.1-6.0) and distal colon segments (OR 3.8; CI 2.1-6.8), followed by three times higher in the rectum (OR 2.6; CI 1.5-4.6). No difference was found between the rates of recurrence at the same segment, taking into consideration the polyp morphology, size, polypectomy technique employed and histological classification. Conclusion: There seems to be a significant association between polyp location at baseline and surveillance colonoscopy (AU)

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NOD2 mutations and colorectal cancer - Where do we stand?

Due to the overwhelming burden of colorectal cancer (CRC), great effort has been placed on identifying genetic mutations that contribute to disease development and progression. One of the most studied polymorphisms that could potentially increase susceptibility to CRC involves the nucleotide-binding and oligomerization-domain containing 2 (NOD2) gene. There is growing evidence that the biological activity of NOD2 is far greater than previously thought and a link with intestinal microbiota and mucosal immunity is increasingly sought after. In fact, microbial composition may be an important contributor not only to inflammatory bowel diseases (IBD) but also to CRC. Recent studies have showed that deficient NOD2 function confers a communicable risk of colitis and CRC. Despite the evidence from experimental models, population-based studies that tried to link certain NOD2 polymorphisms and an increase in CRC risk have been described as conflicting. Significant geographic discrepancies in the frequency of such polymorphisms and different interpretations of the results may have limited the conclusions of those studies. Since being first associated to IBD and CRC, our understanding of the role of this gene has come a long way, and it is tempting to postulate that it may contribute to identify individuals with susceptible genetic background that may benefit from early CRC screening programs or in predicting response to current therapeutic tools. The aim of this review is to clarify the status quo of NOD2 mutations as genetic risk factors to chronic inflammation and ultimately to CRC. The use of NOD2 as a predictor of certain phenotypic characteristics of the disease will be analyzed as well.

Automatic iterative segmentation of multiple sclerosis lesions using Student's t mixture models and probabilistic anatomical atlases in FLAIR images.

Multiple sclerosis (MS) is a demyelinating autoimmune disease that attacks the central nervous system (CNS) and affects more than 2 million people worldwide. The segmentation of MS lesions in magnetic resonance imaging (MRI) is a very important task to assess how a patient is responding to treatment and how the disease is progressing. Computational approaches have been proposed over the years to segment MS lesions and reduce the amount of time spent on manual delineation and inter- and intra-rater variability and bias. However, fully-automatic segmentation of MS lesions still remains an open problem. In this work, we propose an iterative approach using Student's t mixture models and probabilistic anatomical atlases to automatically segment MS lesions in Fluid Attenuated Inversion Recovery (FLAIR) images. Our technique resembles a refinement approach by iteratively segmenting brain tissues into smaller classes until MS lesions are grouped as the most hyperintense one. To validate our technique we used 21 clinical images from the 2015 Longitudinal Multiple Sclerosis Lesion Segmentation Challenge dataset. Evaluation using Dice Similarity Coefficient (DSC), True Positive Ratio (TPR), False Positive Ratio (FPR), Volume Difference (VD) and Pearson's r coefficient shows that our technique has a good spatial and volumetric agreement with raters' manual delineations. Also, a comparison between our proposal and the state-of-the-art shows that our technique is comparable and, in some cases, better than some approaches, thus being a viable alternative for automatic MS lesion segmentation in MRI.