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The title compound, C20H22O2, crystallizes with two independent molecules in the asymmetric unit. In each molecule, all the non-H atoms lie in a common plane (r.m.s. deviations of 0.098 and 0.079 Å). There is a [pi]-[pi] stacking interaction in the crystal structure. The central aromatic rings of the two molecules, which are stacked head-to-tail one above the other, are separated by centroid-to-centroid distances of 3.872 (13) and 3.999 (10) Å. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.003 A° ; R factor = 0.044; wR factor = 0.101; data-to-parameter ratio = 14.6.
The title compound, C14H20O3, is a synthetic analogue with a long aliphatic side chain of the important food additive and flavoring agent, vanillin. There are two independent molecules in the asymmetric unit, each having an essentially planar conformation (r.m.s. deviations of 0.023 and 0.051Å for all non-H atoms of the two molecules in the asymmetric unit). Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.002 A°; R factor = 0.049; wR factor = 0.144; data-to-parameter ratio = 15.9.
Modelling protein flexibility and plasticity is computationally challenging but important for understanding the function of biological systems. Furthermore, it has great implications for the prediction of (macro) molecular complex formation. Recently, coarse-grained normal mode approaches have emerged as efficient alternatives for investigating large-scale conformational changes for which more accurate methods like MD simulation are limited due to their computational burden. We have developed a Normal Mode based Simulation (NMSim) approach for efficient conformation generation of macromolecules. Combinations of low energy normal modes are used to guide a simulation pathway, whereas an efficient constraints correction approach is applied to generate stereochemically allowed conformations. Non-covalent bonds like hydrogen bonds and hydrophobic tethers and phi-psi favourable regions are also modelled as constraints. Conformations from our approach were compared with a 10 ns MD trajectory of lysozyme. A 2-D RMSD plot shows a good overlap of conformational space, and rms fluctuations of residues show a correlation coefficient of 0.78 between the two sets of conformations. Furthermore, a comparison of NMSim simulations starting from apo structures of different proteins show that ligand-bound conformations can be sampled for those cases where conformational changes are mainly correlated, e.g., domain-like motion in adenylate kinase. Efforts are currently being made to also model localized but functionally important motions for protein binding pockets and protein-protein interfaces using relevant normal mode selection criteria and implicit rotamer basin creation.
Background Endothelium-derived nitric oxide plays an important role for the bone marrow microenvironment. Since several important effects of nitric oxide are mediated by cGMP-dependent pathways, we investigated the role of the cGMP downstream effector cGMP-dependent protein kinase I (cGKI) on postnatal neovascularization. Methodology/Principal Findings In a disc neovascularization model, cGKI -/- mice showed an impaired neovascularization as compared to their wild-type (WT) littermates. Infusion of WT, but not cGKI -/- bone marrow progenitors rescued the impaired ingrowth of new vessels in cGKI-deficient mice. Bone marrow progenitors from cGKI -/- mice showed reduced proliferation and survival rates. In addition, we used cGKI alpha leucine zipper mutant (LZM) mice as model for cGKI deficiency. LZM mice harbor a mutation in the cGKI alpha leucine zipper that prevents interaction with downstream signaling molecules. Consistently, LZM mice exhibited reduced numbers of vasculogenic progenitors and impaired neovascularization following hindlimb ischemia compared to WT mice. Conclusions/Significance Our findings demonstrate that the cGMP-cGKI pathway is critical for postnatal neovascularization and establish a new role for cGKI in vasculogenesis, which is mediated by bone marrow-derived progenitors.
4-(4-Nitrophenoxy)biphenyl
(2009)
The two phenyl rings of the biphenyl unit of the title compound, C18H13NO3, are almost coplanar [dihedral angle 6.70 (9)°]. The nitrophenyl ring, on the other hand, is significantly twisted out of the plane of the these two rings, making dihedral angles of 68.83 (4)° with the middle ring and 62.86 (4)° with the end ring. The nitro group is twisted by 12.1 (2)° out of the plane of the phenyl ring to which it is attached. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.002 A° ; R factor = 0.040; wR factor = 0.118; data-to-parameter ratio = 12.8.
We report the case of a 62-year-old man with chronic pancreatitis who presented with increasing abdominal pain. Sonography, magnetic resonance imaging, contrast-enhanced computed tomography, and ultimately catheter angiography demonstrated a pancreatic pseudocyst that had eroded into the splenoportal venous confluence, mimicking an arterial aneurysm. The diagnostic was confirmed at the time of surgical treatment. This case demonstrates the use of imaging to diagnose complications of pancreatitis, and the difficulty of distinguishing an eroding pseudocyst from an arterial aneurysm.
We developed a Monte Carlo event generator for production of nucleon configurations in complex nuclei consistently including effects of nucleon–nucleon (NN) correlations. Our approach is based on the Metropolis search for configurations satisfying essential constraints imposed by short- and long-range NN correlations, guided by the findings of realistic calculations of one- and two-body densities for medium-heavy nuclei. The produced event generator can be used for Monte Carlo (MC) studies of pA and AA collisions. We perform several tests of consistency of the code and comparison with previous models, in the case of high energy proton–nucleus scattering on an event-by-event basis, using nucleus configurations produced by our code and Glauber multiple scattering theory both for the uncorrelated and the correlated configurations; fluctuations of the average number of collisions are shown to be affected considerably by the introduction of NN correlations in the target nucleus. We also use the generator to estimate maximal possible gluon nuclear shadowing in a simple geometric model.
Introduction Complex psychopathological and behavioral symptoms, such as delusions and aggression against care providers, are often the primary cause of acute hospital admissions of elderly patients to emergency units and psychiatric departments. This issue resembles an interdisciplinary clinically highly relevant diagnostic and therapeutic challenge across many medical subjects and general practice. At least 50% of the dramatically growing number of patients with dementia exerts aggressive and agitated symptoms during the course of clinical progression, particularly at moderate clinical severity. Methods Commonly used rating scales for agitation and aggression are reviewed and discussed. Furthermore, we focus in this article on benefits and limitations of all available data of anticonvulsants published in this specific indication, such as valproate, carbamazepine, oxcarbazepine, lamotrigine, gabapentin and topiramate. Results To date, most positive and robust data are available for carbamazepine, however, pharmacokinetic interactions with secondary enzyme induction limit its use. Controlled data of valproate do not seem to support the use in this population. For oxcarbazepine only one controlled but negative trial is available. Positive small series and case reports have been reported for lamotrigine, gabapentin and topiramate. Conclusions So far, data of anticonvulsants in demented patients with behavioral disturbances are not convincing. Controlled clinical trials using specific, valid and psychometrically sound instruments of newer anticonvulsants with a better tolerability profile are mandatory to verify whether they can contribute as treatment option in this indication.
Plants respond to grazing by herbivorous insects by emitting a range of volatile organic compounds, which attract parasitoids to their insect hosts. However, a positive outcome for the host plant is a necessary precondition for making the attraction beneficial or even adaptive. Parasitoids benefit plants by killing herbivorous insects, thus reducing future herbivore pressure, but also by curtailing the feeding intensity of the still living, parasitised host. In this study, the effect of parasitism on food consumption of the 5th instar larvae of the autumnal moth (Epirrita autumnata) was examined under laboratory conditions. Daily food consumption, as well as the duration of the 5th instar, was measured for both parasitised and non-parasitised larvae. The results showed that parasitism by the solitary endoparasitoid Zele deceptor not only reduced leaf consumption significantly but also hastened the onset of pupation in autumnal moth larvae. On the basis of the results, an empirical model was derived to assess the affects on the scale of the whole tree. The model suggests that parasitoids might protect the tree from total defoliation at least at intermediate larval densities. Consequently, a potential for plant–parasitoid chemical signalling appears to exist, which seems to benefit the mountain birch (Betula pubescens ssp. czerepanovii) by reducing the overall intensity of herbivore defoliation due to parasitism by this hymenopteran parasitoid.
New data on the distribution were the reported: Buksendya river (153º15’E, 59º12’N), Yama valley (152º59’E, 60º00’N) and Nayakhan river (158º15’E, 62º33’N), mostly single birds in late summer, autumn or early winter. Resident breeding pairs regularly occur only in the Chelomdzha and further to the west – in Inya and Ulbeya valleys, and upper heads of the Kava valley (Fig. 1). New observations in the Inya valley (July-August 1999) and in the Chelomdzha valley (July 2003) have proved that the Blakiston’s Fish Owl dwells in lush flood-plain woods along the middle and lower streams of both of these valleys. Currently, the Blakiston’s Fish Owl steadily occurs within the limits of Kava-Chelomdza forestry of the Magadansky State Reserve (Tarkhov & Potapov 1986), and, most likely, the Chelomdzha valley forms currently the north-eastern limit of the species range. In the Chelomdzha valley the regular duet singing of the Blakiston’s Fish Owl begins from early February. Usually the birds display in the evenings, 20-40 min after sunset. The longevity of evening vocalizations increases from 3-5 min in first week of February to 30-50 min in mid-March. The intervals between strophes vary from 14-55 s, 27 s on average (n = 48). The chicks hatched between 2nd and 5th of May. Daytime hours the parents spend nearby the nest in the crowns of larches. During intense chick’s growth the parents visit the nest 4-5 times in a night. Search for food and hunting takes from 40-60 min. According to photo documents, the parents feed the chicks with sculpins and graylings (18–30 cm in length). The parents spend midnight hours nearby the nest. Becoming 50 days old the chicks leave the nest and roams around supervised by the parents.