Population-level changes to promote cardiovascular health.

Background: Cardiovascular diseases (CVD) cause 1.8 million premature (<75 years) death annually in Europe. The majority of these deaths are preventable with the most efficient and cost-effective approach being on the population level.

Implementation of a beam deflection system for studies of liquid interfaces on beamline I07 at Diamond.

X-ray optics, based on a double-crystal deflection scheme, that enable reflectivity measurements from liquid surfaces/interfaces have been designed, built and commissioned on beamline I07 at Diamond Light Source. This system is able to deflect the beam onto a fixed sample position located at the centre of a five-circle diffractometer. Thus the incident angle can be easily varied without moving the sample, and the reflected beam is tracked either by a moving Pilatus 100K detector mounted on the diffractometer arm or by a stationary Pilatus 2M detector positioned appropriately for small-angle scattering.

Protein-ligand-based pharmacophores: generation and utility assessment in computational ligand profiling.

Ligand profiling is an emerging computational method for predicting the most likely targets of a bioactive compound and therefore anticipating adverse reactions, side effects and drug repurposing. A few encouraging successes have already been reported using ligand 2-D similarity searches and protein-ligand docking. The current study describes the use of receptor-ligand-derived pharmacophore searches as a tool to link ligands to putative targets.

N-O bond homolysis of an iron(II) TEMPO complex yields an iron(III) oxo intermediate.

The reaction of TEMPO with the iron(I) synthon PhB(MesIm)(3)Fe(COE) leads to formation of the κ(1)-TEMPO complex PhB(MesIm)(3)Fe(TEMPO). Structural and spectroscopic data establish the complex contains divalent iron bound to a nitroxido anion and is isoelectronic to an iron(II) peroxo complex. Thermolysis of the complex results in N-O bond homolysis, leading to the formation of an iron(III) oxo intermediate.

PF-4var/CXCL4L1 predicts outcome in stable coronary artery disease patients with preserved left ventricular function.

Background: Platelet-derived chemokines are implicated in several aspects of vascular biology. However, for the chemokine platelet factor 4 variant (PF-4var/CXCL4L1), released by platelets during thrombosis and with different properties as compared to PF-4/CXCL4, its role in heart disease is not yet studied. We evaluated the determinants and prognostic value of the platelet-derived chemokines PF-4var, PF-4 and RANTES/CCL5 in patients with stable coronary artery disease (CAD).

Screening for silent myocardial ischaemia in patients with type 2 diabetes mellitus: a quest to improve selection of the target screening population.

Objective: Despite the association of diabetes mellitus type 2 (DM2) with silent myocardial ischaemia (SMI) and a high prevalence of death due to coronary artery disease (CAD), screening for CAD in patients with DM2 remains controversial because of a lack of proof that it improves cardiac outcome. The aim of this study was to improve the diagnostic yield of the exercise stress test (EST) by introducing recently published life expectancy tables in selecting DM2 patients for coronary screening.

Methods: 359 patients with DM2 without history or symptoms of CAD were included to perform an EST after a clinical history and brief physical examination.

Tuning of the emission efficiency and HOMO-LUMO band gap for ester-functionalized {Al(salophen)(H2O)2}+ blue luminophors.

A series of [AlL(H(2)O)(2)(NO(3))] complexes, with L standing for an ester substituted salophen-type ligand, has been synthesized, and the luminescence properties have been investigated. These derivatives differ by the nature of the ester-R group introduced at the C5 position of their salicylidene rings (i.e.

Three-dimensional porous metal-radical frameworks based on triphenylmethyl radicals.

Lanthanide coordination polymers {[Ln(PTMTC)(EtOH)(2)H(2)O]·x H(2)O, y EtOH} [Ln=Tb (1), Gd (2), and Eu (3)] and {[Ln(αH-PTMTC)(EtOH)(2)H(2)O]·x H(2)O, y EtOH} [Ln=Tb (1'), Gd (2'), and Eu (3')] have been prepared by reacting Ln(III) ions with tricarboxylate-perchlorotriphenylmethyl/methane ligands that have a radical (PTMTC(3-)) or closed-shell (αH-PTMTC(3-)) character, respectively. X-ray diffraction analyses reveal 3D architectures that combine helical 1D channels and a fairly rare (6,3) connectivity described with the (4(2).8)·(4(4).

Category priming with aliens: analysing the influence of targets' prototypicality on the centre surround inhibition mechanism.

Marginally perceptible prototypes as primes lead to slowed reactions to related category exemplars as compared to unrelated ones. This at first glance counterintuitive finding has been interpreted as evidence for a particular mechanism of lateral inhibition, namely the centre surround inhibition mechanism. We investigated the semantic surround of category labels by experimentally manipulating the prototypicality of stimuli.

Exploring the impact of an automated prescription-filling device on community pharmacy technician workflow.

Objective: To explore community pharmacy technician workflow change after implementation of an automated robotic prescription-filling device.

Methods: At an independent community pharmacy in rural Mayville, WI, pharmacy technicians were observed before and 3 months after installation of an automated robotic prescription-filling device. The main outcome measures were sequences and timing of technician workflow steps, workflow interruptions, automation surprises, and workarounds.

Redox control of a polymerization catalyst by changing the oxidation state of the metal center.

The activity of cerium alkoxide complexes supported by a Schiff base ligand was controlled using redox reagents during the ring-opening polymerization of L-lactide. The rate of L-lactide polymerization was modified by switching in situ between the cerium(III) and cerium(IV) species.

Where does the interplay between cholesterol absorption and synthesis in the context of statin and/or ezetimibe treatment stand today?

The evidence of the different concepts underlying the interplay between cholesterol absorption and synthesis in the context of statin and ezetimibe treatment were reviewed in the light of the eight major trials where cholesterol absorption and synthesis were analyzed on a large scale using the plasma levels of precursors of cholesterol and plant sterols. The only concept supported in all studies is a significant and consistent increase of cholesterol absorption with statin (correlated with the inhibition of synthesis) and of cholesterol synthesis with ezetimibe, whereas in combination, statin and ezetimibe reduce both cholesterol synthesis and absorption. In contrast, most of the other concepts failed to be clearly proven.

New features that improve the pharmacophore tools from Accelrys.

Generating a pharmacophore is often the first step towards understanding the interactions between a receptor and a ligand and can be pivotal to a successful drug discovery project. The pharmacophore tools at Accelrys have been used to assist in many different projects over the years, such as lead generation, scaffold hopping, mining ligand databases as well as many more. In this article, we will review the pharmacophore tools that have been developed at Accelrys.

Study of the luminescent and magnetic properties of a series of heterodinuclear [Zn(II)Ln(III)] complexes.

Herein, we report the synthesis, structural investigation, and magnetic and photophysical properties of a series of 13 [Zn(II)Ln(III)] heterodinuclear complexes, which have been obtained employing a Schiff-base compartmental ligand derived from o-vanillin [H(2)valpn = 1,3-propanediylbis(2-iminomethylene-6-methoxy-phenol)]. The complexes have been synthesized starting from the [Zn(valpn)(H(2)O)] mononuclear compound and the corresponding lanthanide nitrates. The crystallographic investigation indicated two structural types: the first one, [Zn(H(2)O)(valpn)Ln(III)(O(2)NO)(3)], contains 10-coordinated Ln(III) ions, while in the second one, [Zn(ONO(2))(valpn)Ln(III)(H(2)O)(O(2)NO)(2)]·2H(2)O, the rare earth ions are nine-coordinated.

Preparation, crystal structures, and magnetic features for a series of dinuclear [Ni(II)Ln(III)] Schiff-base complexes: evidence for slow relaxation of the magnetization for the Dy(III) derivative.

A series of dinuclear [Ni(II)Ln(III)] Schiff-base complexes (using a Schiff-base dicompartmental ligand derived from o-vanillin [H(2)valpn = 1,3-propanediylbis(2-iminomethylene-6-methoxy-phenol)]) with Ln = La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, and a hydroxo-bridged tetranuclear [Ni(II)Yb(III)] are reported. The crystal structures have been solved for 10 dinuclear complexes revealing four arrangements for the dinuclear units, which are modulated by the coordinated solvent molecules and the nitrato-anion interactions. The magnetic behaviors have been investigated, and the nature of the Ni(II)-Ln(III) exchange interaction has been emphasized by comparison with the behavior of the related [Zn(II)Ln(III)] derivatives.

Redox control of a ring-opening polymerization catalyst.

The activity of an yttrium alkoxide complex supported by a ferrocene-based ligand was controlled using redox reagents during the ring-opening polymerization of L-lactide. The oxidized complex was characterized by X-ray crystallography and (1)H NMR, XANES, and Mössbauer spectroscopy. Switching in situ between the oxidized and reduced yttrium complexes resulted in a change in the rate of polymerization of L-lactide.

Myocardial perfusion reserve after a PET-driven revascularization procedure: a strong prognostic factor.

Unlabelled: Not all patients treated on the basis of PET-proven viability benefit from revascularization. Myocardial perfusion reserve (MPR) predicts survival in patients not undergoing revascularization. In the present study, we investigated whether MPR is related to survival in ischemic heart disease (IHD) patients after a PET-driven intervention.

Circulating lymphocyte subsets in normal adults are variable and can be clustered into subgroups.

Background: Flow cytometry is used to monitor lymphocyte subsets in both the clinical and research settings. An understanding of the degree of inter- and intrasubject variability of these populations is critical for data interpretation.

Methods: Peripheral blood lymphocytes of 18 healthy adults were analyzed on two separate occasions using a multicolor flow cytometric panel with B, T, and NK cell markers.

Spin crossover in a four-coordinate iron(II) complex.

The four-coordinate iron(II) phosphoraniminato complex PhB(MesIm)(3)Fe-N═PPh(3) undergoes an S = 0 to S = 2 spin transition with T(C) = 81 K, as determined by variable-temperature magnetic measurements and Mössbauer spectroscopy. Variable-temperature single-crystal X-ray diffraction revealed that the S = 0 to S = 2 transition is associated with an increase in the Fe-C and Fe-N bond distances and a decrease in the N-P bond distance. These structural changes have been interpreted in terms of electronic structure theory.

Synthesis and characterization of cerium and yttrium alkoxide complexes supported by ferrocene-based chelating ligands.

Two series of Schiff base metal complexes were investigated, where each series was supported by an ancillary ligand incorporating a ferrocene backbone and different N=X functionalities. One ligand is based on an imine, while the other is based on an iminophosphorane group. Cerium(IV), cerium(III), and yttrium(III) alkoxide complexes supported by the two ligands were synthesized.

Three-dimensional open-frameworks based on Ln(III) ions and open-/closed-shell PTM ligands: synthesis, structure, luminescence, and magnetic properties.

A series of isostructural open-framework coordination polymers formulated as [Ln(dmf)(3)(ptmtc)] (Ln = Sm (1), Eu (2), Gd (3), Tb (4), Dy (5); PTMTC = polychlorotriphenylmethyl tricarboxylate) and [Ln(dmf)(2)H(2)O(αH-ptmtc)] (Ln = Sm (1'), Eu (2'), Gd (3'), Tb (4'), Dy (5')) have been obtained by treating Ln(III) ions with PTMTC ligands with a radical (PTMTC(3-)) or a closed-shell character (αH-PTMTC(3-)). X-ray diffraction analyses reveal that these coordination polymers possess 3D architectures that combine large channels and fairly rare lattice complex T connectivity. In addition, these compounds show selective framework dynamic sorption properties.