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The globally widespread perfluorooctanoic acid (PFOA) is a concerning environmental contaminant, with a possible toxic long-term effects on the environment and human health The development of sensible, rapid, and low-cost detection systems is a current change in modern environmental chemistry. In this context, two triamine-based chemosensors, L1 and L2, containing a fluorescent pyrene unit, and their Zn(II) complexes are proposed as fluorescent probes for the detection of PFOA in aqueous media. Binding studies carried out by means of fluorescence and NMR titrations highlight that protonated forms of the receptors can interact with the carboxylate group of PFOA, thanks to salt bridge formation with the ammonium groups of the aliphatic chain. This interaction induces a decrease in the fluorescence emission of pyrene at neutral and slightly acidic pH values. Similarly, emission quenching has also been observed upon coordination of PFOA by the Zn(II) complexes of the receptors. These results evidence that simple polyamine-based molecular receptors can be employed for the optical recognition of harmful pollutant molecules, such as PFOA, in aqueous media.

Metal-Organic Frameworks (MOFs) are extended three-dimensional metal–organic clusters created by the self-assembly of metal ions with organic ligands, whose repeated unit spreads in space very orderly. Yttrium based 3D network structure, have been synthesized using the tritopic organic linker 1,3,5-benzenetricarboxylic acid (H3-BTC) adopting a one-pot, green approach through a fine tuning of the process parameters like temperature and time. The syntheses have been carried out at various temperatures and reaction times, in order to correlate the morphological and structural features to the synthetic conditions. The synthesized Y-BTC samples have been studied in detail through powder X-ray diffraction (PXRD) and FT-IR spectroscopy in order to analyse the 3D structure arrangements. Specifically, the Y-BTC PXRD patterns have been compared with patterns derived from literature data. The Y-BTC sample synthesized at room temperature for 24 h has the same structure of the known Y(BTC)(H2O)6 compound, while the Y-BTC produced at high temperature for 24 h has a new structure, whose cell parameters are a = 14.668(2) Å, b = 16.316(2) Å, and c = 6.9650(4) Å. Field emission scanning electron microscopy (FE-SEM) has allowed to investigate the morphological evolution of the MOF as a function of operative parameters. Additionally, thermal analyses (TGA and DSC) have assessed the thermal stability and structural modifications of the Y-BTC samples.

Pannexins are an interesting new target in medicinal chemistry, as they are involved in many pathologies such as epilepsy, ischemic stroke, cancer and Parkinson’s disease, as well as in neuropathic pain. They are a family of membrane channel proteins consisting of three members, Panx-1, Panx-2 and Panx-3, and are expressed in vertebrates. In the present study, as a continuation of our research in this field, we report the design, synthesis and pharmacological evaluation of new quinoline-based Panx-1 blockers. The most relevant compounds 6f and 6g show an IC50 = 3 and 1.5 µM, respectively, and are selective Panx-1 blockers. Finally, chemical stability, molecular modelling and X-ray crystallography studies have been performed providing useful information for the realization of the project.

Very few sodium complexes are available as precursors for the syntheses of sodium-based nanostructured materials. Herein, the diglyme, triglyme, and tetraglyme (CH3O(CH2CH2O)nCH3, n = 2–4) adducts of sodium hexafluoroacetylacetonate were synthesized in a single-step reaction and characterized by IR spectroscopy, 1H, and 13C NMR. Single-crystal X-ray diffraction studies provide evidence of the formation of the ionic oligomeric structure [Na4(hfa)6]2−•2[Na(diglyme2]+ when the diglyme is coordinated, while a mononuclear seven-coordinated complex Na(hfa)•tetraglyme is formed with the tetraglyme. Reaction with the monoglyme (CH3OCH2CH2OCH3) does not occur, and the unadducted polymeric structure [Na(hfa)]n forms, while the triglyme gives rise to a liquid adduct, Na(hfa)•triglyme•H2O. Thermal analysis data reveal great potentialities for their applications as precursors in metalorganic chemical vapor deposition (MOCVD) and sol-gel processes. As a proof-of-concept, the Na(hfa)•tetraglyme adduct was successfully applied to both the low-pressure MOCVD and the sol-gel/spin-coating synthesis of NaF films.

We report the synthesis and biological evaluation of a new series of 3- or 4-(substituted)phenylisoxazolones as HNE inhibitors. Due to tautomerism of the isoxazolone nucleus, two isomers were obtained as final compounds (2-NCO and 5-OCO) and the 2-NCO derivatives were the most potent with IC50 values in the nanomolar range (20–70 nM). Kinetic experiments indicated that 2-NCO 7d and 5-OCO 8d are both competitive HNE inhibitors. Molecular modelling on 7d and 8d suggests for the latter a more crowded region about the site of the nucleophilic attack, which could explain its lowered activity. In addition molecular dynamics (MD) simulations showed that the isomer 8d appears more prone to form H-bond interactions which, however, keep the reactive sites quite distant for the attack by Ser195. By contrast the amide 7d appears more mobile within the active pocket, since it makes single H-bond interactions affording a favourable orientation for the nucleophilic attack.

The title compound, {[Ba{Co(H-2L1)}(ClO4)(H2O)]ClO4}n, L1 = 4,10-bis[(3-hydroxy-4-pyron-2-yl)methyl]-1,7-dimethyl-1,4,7,10-tetraazacyclododecane, is a one-dimensional coordination polymer. The asymmetric unit consists of a {Ba[Co(H–2L1)](ClO4)(H2O)}+ cationic fragment and a non-coordinating ClO4− anion. In the neutral [Co(H–2L1)] moiety, the cobalt ion is hexacoordinated in a trigonal–prismatic fashion by the surrounding N4O2 donor set. The Ba2+ ion is nine-coordinated and exhibits a distorted [BaO9] monocapped square-antiprismatic geometry, the six oxygen atoms coming from three distinct [Co(H–2L1)] moieties, while the remaining three vertices are occupied by the oxygen atoms of a bidentate perchlorate anion and a water molecule. A barium–μ2-oxygen motif develops along the a axis, connecting symmetry-related dinuclear BaII–CoII cationic fragments in a wave-like chain, forming a one-dimensional metal coordination polymer. Non-coordinating ClO4− anions are located in the space between the chains. Weak C—H...O hydrogen bonds involving both coordinating and non-coordinating perchlorate anions build the whole crystal architecture. To our knowledge, this is the first example of a macrocyclic ligand forming a BaII-based one-dimensional coordination polymer, containing CoII ions surrounded by a N4O2 donor set.

The title compound, [CaCo2(C22H30N4O6)2](ClO4)2·1.36H2O or {Ca[Co(H–2L1)]2}·2ClO4·1.36H2O {where L1 is 4,10-bis[(3-hydroxy-4-pyron-2-yl)methyl]-1,7-dimethyl-1,4,7,10-tetraazacyclododecane}, is a trinuclear complex whose asymmetric unit comprises a quarter of the {Ca[Co(H–2L1)]2}2+ trinuclear complex, half of a perchlorate ion and 0.34-water molecules. In the neutral [Co(H–2L1)] moiety, the cobalt ion is hexacoordinated in a trigonal–prismatic fashion by the surrounding N4O2 donor set. A Ca2+ cation holds together two neutral [Co(H–2L1)] moieties and is octacoordinated in a distorted trigonal–dodecahedral fashion by the surrounding O atoms belonging to the deprotonated oxide and carbonyl groups of two [Co(H–2L1)] units. The coordination of the CoII cation preorganizes L1 and an electron-rich area forms, which is able to host hard metal ions. The comparison between the present structure and the previously published ones suggests a high versatility of this ligand; indeed, hard metal ions with different nature and dimensions lead to complexes having different stoichiometry (mono- and dinuclear monomers and trinuclear dimers) or even a polymeric structure. The heterotrinuclear CoII–CaII–CoII complexes are connected in three dimensions via weak C—H...O hydrogen bonds, which are also responsible for the interactions with the perchlorate anions and the lattice water molecules. The perchlorate anion is disordered about a twofold rotation axis and was refined giving the two positions a fixed occupancy factor of 0.5. The crystal studied was refined as a two-component inversion twin [BASF parameter = 0.14 (4)].

Anisotropic lattice expansion could be a source of misunderstanding in powder pattern recognitions, especially in the case of organic crystals where for the interpretation of room temperature patterns single crystal data at low temperature are usually used. Trying to rationalize the thermal lattice expansion, we studied two close related β-blocker molecules with similar packing in the solid state but with different thermal behavior. Solid state calculations, using the fast and accurate HF-3c method and the quasi harmonic approximation for the simulation of the lattice expansion, were able to reproduce the experimental trends with good accuracy. The complete analysis of the calculated thermal expansion of the two structures, as well as of other structures with similar packing found in a database survey, revealed the primary role of the hydrogen bonds. Secondary non-covalent interactions in the plane perpendicular to the hydrogen bond system could also play a role.

Betaxolol belongs to the class of β1-adrenergic blocking agent. Several polymorphs of racemic betaxolol have been reported in the literature, but only one of them (BE_I) had the crystal structure determined from single-crystal X-ray diffraction. Here, we present a new crystalline phase of betaxolol (BE_IV). Its solid-state structure has been obtained from single-crystal X-ray diffraction data. The molecular and crystal arrangements of betaxolol in BE_IV have been further investigated by molecular modelling, by Cambridge Structural Database (CSD) surveys and by Hirshfeld surface analysis. A comparison with the solid-state structure of BE_I have been carried out. In the two polymorphs the 2-hydroxy-3-(isopropylamino)-propoxy chain, which is common to other β-blocker drugs, adopts a different conformation. In addition, the rotational isomer found in BE_IV is different with respect to the four already observed in the solid-state structure of analogous compounds. In both the polymorphs, the most significant interaction is due to the H-bonds involving the OH group as donor and the NH as acceptor, while the interaction where OH works as acceptor (NH acts as donor) is definitely less important. The resulting H-bond patterns are however different: Alternate R2,2(10) a > a (OH donors) and R2,2(10) b > b (OH acceptors) in BE_I vs. alternate R4,4 (8) a > b > a > b (OH donors) and R2,2 (10) b > b (OH acceptor) in BE_IV.

In the title compound, C12H10BrClN2O2S, the sulfonamide group adopts a staggered conformation about the N—S bond [the C—S—N—H torsion angle is 97 (3)°] with the N-atom lone pair bisecting the O=S=O angle. For the C(Ar)—S bond, the ortho-substituted C atom bisects one of O=S–N angles [the C—C—S—N torsion angle is −57.7 (3)°]. The mean planes of the aromatic rings form a dihedral angle of 75.1 (1)°. In the crystal, molecules form inversion dimers through pairs of N—H...NH2 hydrogen bonds. The molecules are further consolidated into layers along the bc plane by weaker N—H...O interactions.

In the title hydrated salt, C36H66N8O6+·6ClO4−·1.5H2O, the asymmetric unit consists of a hexaprotonated [H6L]6+ cation, five perchlorate anions in general positions, two on twofold rotation axes (one of which is disordered), and two water molecules of crystallization in general positions, one of them disordered around a twofold crystallographic axis. In the [H6L]6+ cation, two strong intramolecular N—H...N hydrogen bonds occur, involving the N atoms of the oxadiazole ring as acceptors and the closest NH+ groups of each dipropylenetriamine unit. In the crystal, the [H6L]6+ cations form channels along the a-axis direction, in which the perchlorate counter-ions and the water molecules are lodged. The crystal packing features a network of N—H...O and O—H...O hydrogen bonds involving the NH+ groups of the [H6L]6+ cation, the perchlorate anions and the water molecules.

La disfunción patelofemoral (DPF) es causa frecuente de consulta clínica y se refiere, a grandes rasgos, a una patología en la cual la patela falla en la correcta entrada en la tróclea. Es un tema en el que la terminología suele ser ambigua y confusa, debido entre otras cosas a la discrepancia entre la clínica y la imaginología. Además, la etiología de la DPF es multifactorial, incluyendo factores anatómicos locales, rotacionales y dinámicos, no existiendo tampoco claridad acerca de su real influencia. Desde el punto de vista imaginológico, existen innumerables publicaciones, con diferentes clasificaciones y mediciones descritas para las distintas técnicas, sin embargo, no hay un consenso amplio en relación a cuáles son las alteraciones anatómicas o los valores normales que el reporte imaginológico debiera incluir. Se realiza una revisión de la literatura existente y se propone para los pacientes con DPF, un estudio radiológico que considera los factores etiológicos anatómicos y un estudio tomográfico de segunda línea, que incluye estudio rotacional de extremidades inferiores, sistematizando las mediciones y puntos relevantes en una plantilla de informe.Patellofemoral dysfunction (PFD) is a common cause for medical consultation and in a broad sense it refers to a condition in which the patella fails to engage securely in the trochlear groove. This is a topic in which terminology is often ambiguous and confusing due, inter alia, to the discrepancy between symptomatology, imaging findings and physical examination. In addition, PFD has a multifactorial etiology that includes local anatomical, rotational and dynamic factors, with no certainty about its real influence. From the imaging point of view, there are countless publications proposing different classifications and measurements obtained trough different imaging techniques; however, there is no consensus regarding what are the anatomical alterations or the normal values that imaging reports should include. A review of the existing literature is performed and we propose that patients with PFD should undergo both a radiological study comprising etiologic and anatomic factors and a second-line tomographic exploration including lower extremity rotational profiles. From the radiological and clinical viewpoints, relevant issues to be considered as well as assessments performed should be systematized and recorded in a report sheet.

La inestabilidad glenohumeral es una causa frecuente de dolor y limitación funcional del hombro, que implica subluxación o luxación sintomática de la cabeza humeral con respecto de la fosa glenoidea. Puede clasificarse considerando varios aspectos: grado, dirección, cronología, etiología y biomecánica de la luxación, entre otros. La imaginología juega un rol importante en la evaluación de la inestabilidad glenohumeral, siendo todos los métodos de imágenes útiles, complementarios entre sí y no necesariamente excluyentes. En el siguiente artículo presentamos una revisión de los principales tipos de inestabilidad glenohumeral y los hallazgos imaginológicos asociados.Glenohumeral instability is a common cause of pain and functional limitation of the shoulder, which involves symptomatic subluxation or dislocation of the humeral head with respect to the glenoid fossa. Glenohumeral instability may be classified according to several parameters: degree, direction, timing, etiology and biomechanics of the dislocation, among others. Imaging methods play an important role in the evaluation of glenohumeral instability, being all of them useful, complementary, and not necessarily mutually exclusive modalities. The following article presents a review of the main types of glenohumeral instability and related imaging findings.

La insuficiencia venosa se define como una alteración en el retorno venoso, que compromete el sistema superficial, profundo o ambos, cuya causa puede ser alteración en la bomba muscular, obstrucción venosa, incompetencia valvular o falla cardíaca derecha. Se traduce en una hipertensión venosa dinámica que se manifiesta a través del desarrollo de várices, o cambios tróficos de la piel. La insuficiencia superficial se debe a la presencia de shunts veno-venosos, que consisten en cortocircuitos en que se pierde flujo desde el sistema profundo a través de un punto de fuga y luego regresa por otro punto de entrada. El estudio se realiza de pie, estimulando la bomba muscular a través de distintas maniobras o aumentando la presión central con Valsalva. Elmapeo es la expresión gráfica del estudio, y debe demostrar el tipo de shunt, localización y patrón varicoso.Venous insufficiency is defined as an impaired venous return, which affects the superficial, or the deep system, or both. This condition may be caused either by an alteration in the muscle pump, a venous obstruction, a valvular incompetence or right-sided heart failure. It translates into a dynamic venous hypertension manifested through the development of varicose veins or trophic skin changes. The surface failure is due to the presence of veno-venous shunts that provoke a flow loss from the deep system through a vanishing point and then returns through another entry point. The study is performed with the patient in standing position, stimulating muscle pump through various exercises or increasing central pressure with Valsalva maneuver. The mapping is a graphic expression of the study, and it must show the type of shunt, location and pattern of varicose veins.

Las reacciones del sistema músculo-esquelético frente al estrés agudo o crónico son variadas y pueden producir lesiones de distinta naturaleza. Este artículo revisa los hallazgos imagenológicos y discute la fisiopatología de estas lesionesThe musculoskeletal lesions related to acute or chronic stress are multiples and common clinical conditions. This article reviews the imaging findings and physiopathology in these conditions

Se revisan y describen las características de la Artro-RM de hombro que permite evaluar las estructuras internas de la articulación con lo cual se mejora el diagnóstico de algunas patologías específicas y optimiza la definición de variantes anatómicasThis review show, the characteristics of shoulder arthro magnetic resonance. The technique allows the evaluation of some joint internal structures, improving the diagnosis of specific pathologies and optimizing normal variants definition

El hígado graso es una entidad patológica que se caracteriza por acumulación de glóbulos de grasa dentro de los hepatocitos. Es una patología que en ultrasonido se diagnostica cada vez más, sin embargo es necesario usar algunos criterios para su diagnóstico. Nuestro objetivo fue estandarizar criterios ultrasonográficos, correlacionándolos con anatomía patológica, para diagnóstico de esteatosis y su cuantificación en grados de severidad (leve, moderado, severo). Este estudio mostró una concordancia moderada entre el ultrasonido y biopsiaAbstract: Fatty liver is a pathology characterized for accumulation of triglycerides within the hepatocytes. Today is diagnosed frequently by ultrasound and is important to know the ultrasonographic findings for the diagnosis. Our purpose was to correlate ultrasound and pathologic findings in the diagnosis of steatosis and propose grades of severity. This study demonstrated moderate concor-dance between ultrasound and biopsy findings

La inestabilidad glenohumeral es una causa frecuente de dolor y limitación funcional del hombro, que implica subluxación o luxación sintomática de la cabeza humeral con respecto de la fosa glenoidea. Puede clasificarse considerando varios aspectos: grado, dirección, cronología, etiología y biomecánica de la luxación, entre otros. La imaginología juega un rol importante en la evaluación de la inestabilidad glenohumeral, siendo todos los métodos de imágenes útiles, complementarios entre sí y no necesariamente excluyentes. En el siguiente artículo presentamos una revisión de los principales tipos de inestabilidad glenohumeral y los hallazgos imaginológicos asociados.

La disfunción patelofemoral (DPF) es causa frecuente de consulta clínica y se refiere, a grandes rasgos, a una patología en la cual la patela falla en la correcta entrada en la tróclea. Es un tema en el que la terminología suele ser ambigua y confusa, debido entre otras cosas a la discrepancia entre la clínica y la imaginología. Además, la etiología de la DPF es multifactorial, incluyendo factores anatómicos locales, rotacionales y dinámicos, no existiendo tampoco claridad acerca de su real influencia. Desde el punto de vista imaginológico, existen innumerables publicaciones, con diferentes clasificaciones y mediciones descritas para las distintas técnicas, sin embargo, no hay un consenso amplio en relación a cuáles son las alteraciones anatómicas o los valores normales que el reporte imaginológico debiera incluir. Se realiza una revisión de la literatura existente y se propone para los pacientes con DPF, un estudio radiológico que considera los factores etiológicos anatómicos y un estudio tomográfico de segunda línea, que incluye estudio rotacional de extremidades inferiores, sistematizando las mediciones y puntos relevantes en una plantilla de informe.

Se revisan y describen las características de la Artro-RM de hombro que permite evaluar las estructuras internas de la articulación con lo cual se mejora el diagnóstico de algunas patologías específicas y optimiza la definición de variantes anatómicas

Las reacciones del sistema músculo-esquelético frente al estrés agudo o crónico son variadas y pueden producir lesiones de distinta naturaleza. Este artículo revisa los hallazgos imagenológicos y discute la fisiopatología de estas lesiones

El hígado graso es una entidad patológica que se caracteriza por acumulación de glóbulos de grasa dentro de los hepatocitos. Es una patología que en ultrasonido se diagnostica cada vez más, sin embargo es necesario usar algunos criterios para su diagnóstico. Nuestro objetivo fue estandarizar criterios ultrasonográficos, correlacionándolos con anatomía patológica, para diagnóstico de esteatosis y su cuantificación en grados de severidad (leve, moderado, severo). Este estudio mostró una concordancia moderada entre el ultrasonido y biopsia