Towards the Methodological Harmonization of Passive Testing Across ICT Communities

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Crystal Structure of S-adenosyl-L-homocysteine Hydrolase from Cytophaga hutchinsonii, a Case of Combination of Crystallographic and Non-crystallographic Symmetry

The majority of living organisms utilize S-adenosyl-L-homocysteine hydrolase (SAHase) as a key regulator of cellular methylation reactions. The unusual evolution history of SAHase genes is reflected in the phylogeny of these proteins, which are grouped into two major domains: mainly archaeal and eukaryotic/bacterial. Such a phylogeny is in contradiction to the three-domain topology of the tree of life, commonly based on 16S rRNA sequences. Within the latter domain, SAHases are classified as eukaryotic-only or bacterial-only clades depending on their origin and sequence peculiarities. A rare exception in this classification is SAHase from a cellulose-utilizing soil bacterium Cytophaga hutchinsonii (ChSAHase), as the phylogenetic analyses indicate that ChSAHase belongs to the animal clade. Here, the P21212 crystal structure of recombinant ChSAHase in ternary complex with the oxidized form of the NAD+ cofactor and a reaction product/substrate (adenosine) is presented. Additionally, a sodium cation was identified in close proximity of the active site. The crystal contains two translational NCS-related intimate dimers of ChSAHase subunits in the asymmetric unit. Two complete tetrameric enzyme molecules are generated from these dimers within the crystal lattice through the operation of crystallographic twofold axes in the z direction. This work is licensed under a Creative Commons Attribution 4.0 International License

6-Hy­droxy-2,5,7,8-tetra­methyl-3,4-dihydro-2H-1-benzopyran-2-carbonitrile, from synchrotron data

The crystal structure of the title compound, C14H17NO2, solved and refined against synchrotron diffraction data, contains one formula unit in an asymmetric unit. In the crystal, mol­ecules form right-handed helices located at the 21 screw axis parallel to the a-axis direction, generated by O—H⋯N hydrogen bonding between the hy­droxy group and carbonitrile group of an adjacent mol­ecule

rac-6-Hy­droxy-2,5,7,8-tetra­methyl­chroman-2-carboxamide from synchrotron data

The crystal structure of the title water-soluble analogue of vitamin E, trolox amide, C14H19NO3, solved and refined against synchrotron diffraction data, contains two mol­ecules in the asymmetric unit. In both molecules, the heterocyclic ring is in a half-chair conformation. The crystal packing features a herring-bone pattern generated by N—H⋯O hydrogen bonds between the hy­droxy and amide groups. O—H⋯O hydrogen bonds also occur

(1RS,2SR,5SR)-9-Benzyl-2-[(1RS)-1-hy­droxy­benz­yl]-9-aza­bicyclo­[3.3.1]nonan-3-one from synchrotron data

In the crystal structure of the racemic title compound, C22H25NO2, solved and refined against sychrotron diffraction data, the hy­droxy group and the carbonyl O atom participate in the formation of O—H⋯O hydrogen bonds between pairs of enanti­omers related by a crystallographic centre of symmetry

Mid-term follow-up after suture-less aortic heart valve implantation

Background: Aortic stenosis (AS) is the most common valve disease in the adult population and its prevalence increases with age. Unfortunately, older age and comorbidities significantly increase mortality, operative risk and worsen prognosis. In recent years, sutureless bioprosthesis [sutureless-aortic valve replacement (SU-AVR)] has become an alternative to standard AVR or TAVI in high-risk patients. Compared to standard AVR, the advantages of SU-AVR include shorter valve implantation, shorter aortic cross clamp (ACC) and cardiopulmonary bypass (CPB) times and higher valve EOA with more favorable hemodynamic parameters. Good early clinical and hemodynamic outcomes have been reported in several studies. However, although early SU-AVR results reported in the literature are encouraging, there are few results of long term follow-up. The aim of this study is to present long term echocardiographic hemodynamic outcomes of the Enable sutureless bioprosthesis. Methods: The first human implantation of the Enable sutureless bioprosthesis was performed on the 13th January, 2005 by the authors of this manuscript. From that time until July 2008, 25 patients underwent isolated SU-AVR implantation. The median preoperative logistic EuroSCORE was 1.92±0.17 [standard deviation (SD)] and the STS score was 2.96±2.73. Preoperatively, 65.4% of patients were in NYHA class III or IV, the peak/mean gradient transaortic gradient was 84.6/52.1 mmHg. Results: After the SU-AVR procedure, the average peak/mean aortic gradients were respectively: 12.9/7.1 mmHg at the intraoperative time; 18.1/9.5 mmHg at 3–6 months; 18.3/9.6 mmHg at 11–14 months; 16.9/9.3 mmHg at 2 years; 15.3/8 mmHg at 3 years; 13.4/7.1 mmHg at 4 years; 16.7/8.9 mmHg at 5 years follow-up. Other hemodynamic echocardiographic parameters such as LVOT diameter, LVOT peak velocity, LVOT TVI, valve peak velocity and valve TVI were stable during the follow-up period. Conclusions: In summary, sutureless bioprostheses are safe and effective treatments for valve stenosis with excellent outcomes and hemodynamic profile which remained stable during the follow-up period. The peak and mean gradients were 16.7 and 8.9 mmHg, respectively, over a 5-year follow-up period

In vitro cytotoxicity and catalytic evaluation of dioxidovanadium(V) complexes in an azohydrazone ligand environment

Three new anionic dioxidovanadium(V) complexes (HNEt3)[VO2(L)1–3] (1–3) of tridentate binegative aroylhydrazone ligands containing the azobenzene moiety were synthesized and structurally characterized. The aroylhydrazone ligands (H2L1–3) were derived from the condensation of 5-(arylazo) salicylaldehyde derivatives with the corresponding aroyl hydrazides. All the synthesized ligands and metal complexes were successfully characterized by several physicochemical techniques, namely, elemental analysis, electrospray ionization mass spectrometry, spectroscopic methods (IR, UV-vis and NMR), and cyclic voltammetry. Single-crystal X-ray diffraction crystallography of 1–3 revealed five-coordinate geometry, where the ligand coordinates to the metal centre in a binegative tridentate O, N, O coordinating anion and two oxido-O atoms, resulting in distortion towards the square pyramidal structure. The complexes were further evaluated for their in vitro cytotoxicity against HeLa and HT-29 cancer cell lines. All the complexes manifested a cytotoxic potential that was found to be comparable with that of clinically referred drugs, while complex 3 proved to be the most cytotoxic among the three complexes for both cell lines, which may be due to the synergistic effect of the naphthyl substituent in the azohydrazone ligand environment coordinated to the vanadium metal. The synthesized complexes 1–3 were probed as catalysts for the oxidative bromination of thymol and styrene as a functional mimic of vanadium haloperoxidases (VHPOs). All the reactions provided high percentages of conversion (>90%) with a high turnover frequency (TOF) in the presence of the catalysts 1–3. In particular, for the oxidative bromination of thymol, the percentage of conversion and TOF were in the ranges of 98–99% and 5380–7173 (h−1), respectively. Besides, 3 bearing the naphthyl substituent showed the highest TOF among all the complexes for the oxidative bromination of both thymol and styrene

2,2,5,7,8-Penta­methyl­chroman-6-yl 2,3,4,6-tetra-O-acetyl-α-d-glucopyran­oside from synchrotron data

The crystal structure of the title compound, C28H38O11, solved and refined against synchrotron diffraction data, contains two formula units in the asymmetric unit. In both mol­ecules, the dihydro­pyran ring along with its methyl substituents is disordered and adopts two alternative half-chair conformations. The occupancy of the major conformers of the two mol­ecules refined to 0.858 (5) and 0.523 (5)

Clinical factors predicting blood pressure reduction after catheter-based renal denervation

Introduction: Renal denervation (RD) can lead to a significant and sustained decrease in mean values of arterial blood pressure (BP). However, there is still a subset of patients without a significant BP drop after RD (non-responders). Aim: To compare characteristics of RD responders to RD non-responders and to identify the clinical predictors of BP reduction. Material and methods: Thirty-one patients with diagnosed resistant hypertension underwent RD. Three years after RD the analysis of BP reduction was performed in regard to the baseline patient characteristics. Results: After 3 years’ follow-up a 10% or more reduction of systolic baseline BP was observed in 74% of patients. Ten percent or more reduction of diastolic baseline BP was observed in 71% of patients. Among responders we observed the following risk factors: hypercholesterolemia in 70%, body mass index (BMI) > 30 kg/m2 in 55%, diabetes mellitus in 35%, current smoking in 5%. Comorbidity included coronary artery disease (CAD) in 30%, cardiomyopathy in 10%, chronic obstructive pulmonary disease (COPD) in 10%, renal insufficiency in 10%, and ventricular arrhythmia in 5%. Among non-responders we observed the following risk factors: hypercholesterolemia in 38%, diabetes mellitus type 2 in 38% and BMI > 30 kg/m2 in 86%. Comorbidity included CAD in 50% and cardiomyopathy in 13% of patients. Conclusions: A 10% reduction of systolic baseline BP was observed in 74% of patients 3 years after renal denervation. Clinical factors like COPD, chronic kidney disease 3a, female sex and hypercholesterolemia increase the chances of effective reduction of BP