bluuebunny/crossref_metadata_2025_split huggingface dataset:
On the stability of metal–aminoacid complexes in water based on water–ligand exchange reactions and electronic properties: Detailed study on iron–glycine hexacoordinated complexes
Authors: Mandado Marcos , Cordeiro M. Natália D. S. 
Published: May 2010

AbstractThermodynamic stability of metal–aminoacid complexes in water is discussed in terms of the Gibbs free energy of water–ligand exchange processes, and the electronic stabilizing factors thoroughly investigated by means of 1‐electron and 2‐electron density properties. Hexacoordinated complexes formed between iron cations and glycine molecules acting as monodentate or bidentate ligands have been chosen as targets for the current study. Results agree with experimental findings, and complexes formed with bidentate ligands are found to be more stable than those formed with monodentate ones. The larger the number of the coordinated glycine molecules the more stable is the complex. Fe(III) complexes are more stable than Fe(II) ones, but differences are small and the Fe3+/Fe2+exchange process appears to be energetically feasible for these complexes. Formation of the second glycine–iron interaction involving the amino nitrogen in the bidentate ligands is enthalpycally unfavorable but takes place due to the large entropy rise of the process. The larger stability of Fe(III) complexes is due however to the balance between energetic and solvation terms, which is favorable to these complexes. Electron density properties account satisfactorily for the electronic energy changes along the complex formation in terms of ligand–metal electron transfer and covalent bond orders. © 2010 Wiley Periodicals, Inc. J Comput Chem 2010
Theoretical studies on the reactions CH3SCH3 with OH, CF3, and CH3 radicals
Authors: Zhang Hui , Zhang Gui‐Ling , Liu Jing‐Yao , Sun Miao , Liu Bo , Li Ze‐Sheng 
Published: May 2010

AbstractThe multiple‐channel reactions OH + CH3SCH3 → products, CF3 + CH3SCH3 → products, and CH3 + CH3SCH3 → products are investigated by direct dynamics method. The optimized geometries, frequencies, and minimum energy path are all obtained at the MP2/6‐31+G(d,p) level, and energetic information is further refined by the MC‐QCISD (single‐point) method. The rate constants for eight reaction channels are calculated by the improved canonical variational transition state theory with small‐curvature tunneling contribution over the temperature range 200–3000 K. The total rate constants are in good agreement with the available experimental data and the three‐parameter expressions k1 = 4.73 × 10−16T1.89 exp(−662.45/T), k2 = 1.02 × 10−32T6.04 exp(933.36/T), k3 = 3.98 × 10−35T6.60 exp(660.58/T) (in unit of cm3 molecule−1 s−1) over the temperature range of 200–3000 K are given. Our calculations indicate that hydrogen abstraction channels are the major channels and the others are minor channels over the whole temperature range. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010
vmdICE: A plug‐in for rapid evaluation of molecular dynamics simulations using VMD
Authors: Knapp Bernhard , Lederer Nadja , Omasits Ulrich , Schreiner Wolfgang 
Published: May 2010

AbstractMolecular dynamics (MD) is a powerful in silico method to investigate the interactions between biomolecules. It solves Newton's equations of motion for atoms over a specified period of time and yields a trajectory file, containing the different spatial arrangements of atoms during the simulation. The movements and energies of each single atom are recorded. For evaluating of these simulation trajectories with regard to biomedical implications, several methods are available. Three well‐known ones are the root mean square deviation (RMSD), the root mean square fluctuation (RMSF) and solvent accessible surface area (SASA). Herein, we present a novel plug‐in for the software “visual molecular dynamics” (VMD) that allows an interactive 3D representation of RMSD, RMSF, and SASA, directly on the molecule. On the one hand, our plug‐in is easy to handle for inexperienced users, and on the other hand, it provides a fast and flexible graphical impression of the spatial dynamics of a system for experts in the field. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010
Combat experience and the acquired capability for suicide
Authors: Bryan Craig J. , Cukrowicz Kelly C. , West Christopher L. , Morrow Chad E. 
Published: May 2010

AbstractRising suicide rates are an increasing concern among military personnel. The interpersonal‐psychological theory of suicide proposes that three necessary factors are needed to die by suicide: feelings that one does not belong with other people, feelings that one is a burden on others or society, and an acquired capability to overcome the fear and pain associated with suicide. The current study tests the theory's proposal that acquired capability may be particularly influenced by military experience, because combat exposure may cause habituation to fear of painful experiences such as suicide. Utilizing clinical and nonclinical samples of military personnel deployed to Iraq, results of the current study indicate that a greater range of combat experiences predicts acquired capability above and beyond depression and post‐traumatic stress disorder symptoms, previous suicidality, and other common risk factors for suicide. Combat experiences did not, however, predict perceived burdensomeness or thwarted belongingness. The authors discuss how combat experiences might serve as a mechanism for elevating suicide risk and implications for clinical interventions and suicide prevention efforts. © 2010 Wiley Periodicals, Inc. J Clin Psychol: 66:1–13, 2010.
Evaluation of antioxiodant drugs for the treatment of ochronotic alkaptonuria in an in vitro human cell model
Authors: Tinti Laura , Spreafico Adriano , Braconi Daniela , Millucci Lia , Bernardini Giulia , Chellini Federico , Cavallo Giovanni , Selvi Enrico , Galeazzi Mauro , Marcolongo Roberto , Gallagher James A. , Santucci Annalisa 
Published: May 2010

AbstractAlkaptonuria (AKU) is a rare autosomal recessive disease, associated with deficiency of homogentisate 1,2‐dioxygenase activity in the liver. This leads to an accumulation of homogentisic acid (HGA) and its oxidized derivatives in polymerized form in connective tissues especially in joints. Currently, AKU lacks an appropriate therapy. Hence, we propose a new treatment for AKU using the antioxidant N‐acetylcysteine (NAC) administered in combinations with ascorbic acid (ASC) since it has been proven that NAC counteracts the side‐effects of ASC. We established an in vitro cell model using human articular primary chondrocytes challenged with an excess of HGA (0.33 mM). We used this experimental model to undertake pre‐clinical testing of potential antioxidative therapies for AKU, evaluating apoptosis, viability, proliferation, and metabolism of chondrocytes exposed to HGA and treated with NAC and ASC administered alone or in combination addition of both. NAC decreased apoptosis induced in chondrocytes by HGA, increased chondrocyte growth reduced by HGA, and partially restored proteoglycan release inhibited by HGA. A significantly improvement in efficacy was found with combined addition of the two antioxidants in comparison with NAC and ASC alone. Our novel in vitro AKU model allowed us to demonstrate the efficacy of the co‐administration of NAC and ASC to counteract the negative effects of HGA for the treatment of ochronotic arthropathy. J. Cell. Physiol. 225: 84–91, 2010. © 2010 Wiley‐Liss, Inc.
Dauricine induces apoptosis, inhibits proliferation and invasion through inhibiting NF‐κB signaling pathway in colon cancer cells
Authors: Yang Zhengfeng , Li Chenghai , Wang Xiu , Zhai Chunyan , Yi Zhengfang , Wang Lei , Liu Bisheng , Du Bing , Wu Huihui , Guo Xizhi , Liu Mingyao , Li Dali , Luo Jian 
Published: May 2010

AbstractDauricine, a bioactive component of Asiatic Moonseed Rhizome, has been widely used to treat a large number of inflammatory diseases in traditional Chinese medicine. In our study, we demonstrated that dauricine inhibited colon cancer cell proliferation and invasion, and induced apoptosis by suppressing nuclear factor‐kappaB (NF‐κB) activation in a dose‐ and time‐dependent manner. Addition of dauricine inhibited the phosphorylation and degradation of IκBα, and the phosphorylation and translocation of p65. Moreover, dauricine down‐regulated the expression of various NF‐κB‐regulated genes, including genes involved cell proliferation (cyclinD1, COX2, and c‐Myc), anti‐apoptosis (survivin, Bcl‐2, XIAP, and IAP1), invasion (MMP‐9 and ICAM‐1), and angiogenesis (VEGF). In athymic nu/nu mouse model, we further demonstrated that dauricine significantly suppressed colonic tumor growth. Taken together, our results demonstrated that dauricine inhibited colon cancer cell proliferation, invasion, and induced cell apoptosis by suppressing NF‐κB activity and the expression profile of its downstream genes. These findings provide evidence for a novel role of dauricine in preventing or treating colon cancer through modulation of NF‐κB singling pathway. J. Cell. Physiol. 225: 266–275, 2010. © 2010 Wiley‐Liss, Inc.
Potential of ultraviolet wide‐field imaging and multiphoton microscopy for analysis of dehydroergosterol in cellular membranes
Authors: Wüstner Daniel , Brewer Jonathan R. , Bagatolli Luis , Sage Daniel 
Published: May 2010

AbstractDehydroergosterol (DHE) is an intrinsically fluorescent sterol with absorption/emission in the ultraviolet (UV) region and biophysical properties similar to those of cholesterol. We compared the potential of UV‐sensitive low‐light‐level wide‐field (UV‐WF) imaging with that of multiphoton (MP) excitation microscopy to monitor DHE in living cells. Significantly reduced photobleaching in MP microscopy of DHE enabled us to acquire three‐dimensional z‐stacks of DHE‐stained cells and to obtain high‐resolution maps of DHE in surface ruffles, nanotubes, and the apical membrane of epithelial cells. We found that the lateral resolution of MP microscopy is ∼1.5‐fold higher than that of UV‐WF deconvolution microscopy, allowing for improved spatiotemporal analysis of plasma membrane sterol distribution. Surface intensity patterns of DHE with a diameter of 0.2 μm persisting over several minutes could be resolved by MP time‐lapse microscopy. Diffusion coefficients of 0.25‐μm‐diameter endocytic vesicles containing DHE were determined by MP spatiotemporal image correlation spectroscopy. The requirement of extremely high laser power for visualization of DHE by MP microscopy made this method less potent for multicolor applications with organelle markers like green fluorescent protein–tagged proteins. The signal‐to‐noise ratio obtainable by UV‐WF imaging could be significantly improved by pixelwise bleach rate fitting and calculation of an amplitude image from the decay model and by frame averaging after pixelwise bleaching correction of the image stacks. We conclude that UV‐WF imaging and MP microscopy of DHE provide complementary information regarding membrane distribution and intracellular targeting of sterols. Microsc. Res. Tech. 74:92‐108, 2011. © 2010 Wiley‐Liss, Inc.
Amino acids–nucleotides biomolecular recognition: from biological occurrence to affinity chromatography
Authors: Sousa F. , Cruz C. , Queiroz J. A. 
Published: May 2010

AbstractIn this review, the protein–DNA interactions are discussed considering different perspectives, and the biological occurrence of this interaction is explained at atomic level. The evaluation of the amino acid–nucleotide recognition has been investigated analysing datasets for predicting the association preferences and the geometry that favours the interaction.Based on this knowledge, an affinity chromatographic method was developed also exploiting this biological favoured contact. In fact, the implementation of this technique brings the possibility to apply the concept of molecular interactions to the development of new purification methodologies. In addition, the integration of the information recovered by all the different perspectives can bring new insights about some biological mechanisms, though not totally clarified. Copyright © 2010 John Wiley & Sons, Ltd.
Adipose tissue distribution in children: Automated quantification using water and fat MRI
Authors: Kullberg Joel , Karlsson Ann‐Katrine , Stokland Eira , Svensson Pär‐Arne , Dahlgren Jovanna 
Published: May 2010

AbstractPurpose:To develop and validate a method for rapid acquisition and automated processing of magnetic resonance (MR) images for analysis of abdominal adipose tissue distribution in children.Materials and Methods:The study included 21 (10 girls, 11 boys) healthy 5‐year‐old children. Rapid water and fat MR imaging (6 sec) was performed using a 2‐point‐Dixon technique on a 1.5T MR scanner using an 8‐channel cardiac coil. An automated image processing algorithm was developed for automated segmentation of visceral adipose tissue (VAT) and subcutaneous adipose tissue (SAT), respectively. The results from the fully automated analysis were compared to those from a semiautomated analysis, performed by three operators, from the same images.Results:The automated analysis was seen to give results with strong correlation to the reference measurements (r ≥ 0.997); however, the SAT volume was underestimated by 9.4 ± 3.8%. The accuracy of the automated segmentation of VAT and SAT (TP: true positive, FP: false positive, mean ± SD, %) was TP: 83.6 ± 8.5, FP: 12.7 ± 6.8; and TP: 89.9 ± 3.6, FP: 0.7 ± 0.3, respectively.Conclusion:A method for rapid imaging and fully automated postprocessing of abdominal adipose tissue distribution is presented. The method allows robust and time‐efficient measurement of adipose tissue distribution in young children. J. Magn. Reson. Imaging 2010. © 2010 Wiley‐Liss, Inc.
Dynamic visualization of arachnoid adhesions in a patient with idiopathic syringomyelia using high‐resolution cine magnetic resonance imaging at 3T
Authors: Gottschalk Andreas , Schmitz Bernd , Mauer Uwe M. , Bornstedt Axel , Steinhoff Silke , Danz Burkhardt , Schlötzer Wiebke , Rasche Volker 
Published: May 2010

AbstractA 39‐year‐old female patient with thoracic syringomyelia underwent routine magnetic resonance imaging (MRI) and 3 T MRI to investigate the value of retrospectively cardiac‐gated cine steady‐state free precession (SSFP) MRI in the preoperative and postoperative diagnosis of arachnoid membranes in the spinal subarachnoid space. Therefore, 3T MRI included sagittal and transverse retrospectively cardiac‐gated cine balanced fast‐field echo (balanced‐FFE) sequences both preoperatively and after microsurgical lysis of arachnoid adhesions and expansive duraplasty. Arachnoid membranes were detected and this result was correlated with intraoperative findings and the results of routine cardiac‐gated phase‐contrast cerebrospinal fluid (CSF) flow MRI. Retrospectively cardiac‐gated cine SSFP MRI enabled imaging of arachnoid membranes with high spatial resolution and sufficient contrast to delineate them from hyperintense CSF preoperatively and postoperatively. The images were largely unaffected by artifacts. Surgery confirmed the presence of arachnoid adhesions in the upper thoracic spine. Not all arachnoid membranes that were seen on cine balanced‐FFE sequences caused significant spinal CSF flow blockages in cardiac‐gated phase‐contrast CSF flow studies. In conclusion, retrospectively cardiac‐gated cine SSFP MRI may become a valuable tool for the preoperative detection of arachnoid adhesions and the postoperative evaluation of microsurgical adhesiolysis in patients with idiopathic syringomyelia. J. Magn. Reson. Imaging 2010. © 2010 Wiley‐Liss, Inc.
Reducing the impact of white matter lesions on automated measures of brain gray and white matter volumes
Authors: Chard Declan T. , Jackson Jonathan S. , Miller David H. , Wheeler‐Kingshott Claudia A.M. 
Published: May 2010

AbstractPurpose:To develop an automated lesion‐filling technique (LEAP; LEsion Automated Preprocessing) that would reduce lesion‐associated brain tissue segmentation bias (which is known to affect automated brain gray [GM] and white matter [WM] tissue segmentations in people who have multiple sclerosis), and a WM lesion simulation tool with which to test it.Materials and Methods:Simulated lesions with differing volumes and signal intensities were added to volumetric brain images from three healthy subjects and then automatically filled with values approximating normal WM. We tested the effects of simulated lesions and lesion‐filling correction with LEAP on SPM‐derived tissue volume estimates.Results:GM and WM tissue volume estimates were affected by the presence of WM lesions. With simulated lesion volumes of 15 mL at 70% of normal WM intensity, the effect was to increase GM fractional (relative to intracranial) volumes by ≈2.3%, and reduce WM fractions by ≈3.6%. Lesion filling reduced these errors to ≈0.1%.Conclusion:The effect of WM lesions on automated GM and WM volume measures may be considerable and thereby obscure real disease‐mediated volume changes. Lesion filling with values approximating normal WM enables more accurate GM and WM volume measures and should be applicable to structural scans independently of the software used for the segmentation. J. Magn. Reson. Imaging 2010. © 2010 Wiley‐Liss, Inc.
VUV photon‐induced ionization/dissociation of antipyrine and propyphenazone: mass spectrometric and theoretical insights
Authors: Deng Liulin , Zhang Lidong , Guo Huijun , Jia Liangyuan , Pan Yang , Yin Hao , Qi Fei 
Published: May 2010

AbstractTwo analgesic and anti‐inflammatory drugs, antipyrine and propyphenazone, were investigated with infrared laser desorption/tunable synchrotron vacuum ultraviolet (VUV) photoionization mass spectrometry (IR LD/VUV PIMS) and theoretical calculations. Mass spectra of the two drugs were measured at various photon energies. Fragment ions were gradually produced as photon energy increases. The structural assignment of the dominant fragment ions was supported by the results from a commercial electron impact time‐of‐flight mass spectrometer (EI‐TOF MS). Primary fragmentation pathways were established from experimental observations combining with theoretical calculations. Methyl radical elimination is a common fragmentation pathway for two analytes. However, for propyphenazone cation, isopropyl group elimination to form antipyrine cation is another competitive pathway. Copyright © 2010 John Wiley & Sons, Ltd.
Appearance of phagocytic microglia adjacent to motoneurons in spinal cord tissue from a presymptomatic transgenic rat model of amyotrophic lateral sclerosis
Authors: Sanagi Tomomi , Yuasa Shigeki , Nakamura Yasuko , Suzuki Eri , Aoki Masashi , Warita Hitoshi , Itoyama Yasuto , Uchino Shigeo , Kohsaka Shinichi , Ohsawa Keiko 
Published: May 2010

AbstractMicroglial activation occurs early during the pathogenesis of amyotrophic lateral sclerosis (ALS). Recent evidence indicates that the expression of mutant Cu2+/Zn2+ superoxide dismutase 1 (SOD1) in microglia contributes to the late disease progression of ALS. However, the mechanism by which microglia influence the neurodegenerative process and disease progression in ALS remains unclear. In this study, we revealed that activated microglia aggregated in the lumbar spinal cord of presymptomatic mutant SOD1H46R transgenic rats, an animal model of familial ALS. The aggregated microglia expressed a marker of proliferating cell, Ki67, and phagocytic marker proteins ED1 and major histocompatibility complex (MHC) class II. The motoneurons near the microglial aggregates showed weak choline acetyltransferase (ChAT) immunoreactivity and contained reduced granular endoplasmic reticulum and altered nucleus electron microscopically. Furthermore, immunopositive signals for tumor necrosis factor‐α (TNFα) and monocyte chemoattractant protein‐1 (MCP‐1) were localized in the aggregated microglia. These results suggest that the activated and aggregated microglia represent phagocytic features in response to early changes in motoneurons and possibly play an important role in ALS disease progression during the presymptomatic stage. © 2010 Wiley‐Liss, Inc.
Investigation of annexin A5 as a biomarker for Alzheimer's disease using neuronal cell culture and mouse model
Authors: Yamaguchi Mami , Kokai Yasuo , Imai Shin‐Ichi , Utsumi Kumiko , Matsumoto Kyoichi , Honda Hirohito , Mizue Yuka , Momma Masako , Maeda Tetsu , Toyomasu Shozo , Ito Yoichi M. , Kobayashi Seijyu , Hashimoto Eri , Saito Toshikazu , Sohma Hitoshi 
Published: May 2010

AbstractAlzheimer's disease (AD) differs from other forms of dementia in its relation to amyloid β peptide (Aβ). Aβ, a proteolytic product of amyloid precursor proteins (APP), has a toxic effect on neuronal cells, which involves perturbation of their Ca2+ homeostasis. This effect implies that changes of protein expression in neuronal cells with calcium stress should provide a molecular marker for this disease. In the present study, we used the supernatant from a neuronal cell culture after incubation with or without Aβ and isolated a Ca2+‐dependent acidic phospholipid binding fraction to perform a proteomic study. Several unique proteins were identified after incubation with Aβ. We focused on annexin A5, among these proteins, because it binds both Ca2+ and lipids likely to be involved in calcium homeostasis. Tg2576 transgenic mice (AD model) overexpressing mutant human APP showed a significant increase of annexin A5 in the brain cortex but not in other organs, including liver, kidney, lung, and intestine. In human plasma samples, the level of annexin A5 was significantly increased in a proportion of AD patients compared with a control group (P < 0.0001 in the logistic regression analysis). From the receiver operating characteristic (ROC) curve with plasma annexin A5 concentrations, the mean area under the curve (AUC 0.898) suggests that annexin A5 is a favorable marker for AD. © 2010 Wiley‐Liss, Inc.
Bone morphogenetic proteins 2, 5, and 6 in combination stimulate osteoblasts but not osteoclasts in vitro
Authors: Wutzl Arno , Rauner Martina , Seemann Rudolf , Millesi Werner , Krepler Petra , Pietschmann Peter , Ewers Rolf 
Published: May 2010

AbstractBone regeneration is required for fracture healing. Various procedures have been used to promote osteogenesis with bone morphogenetic proteins (BMPs). We assessed the effects of BMP‐2, BMP‐5, and BMP‐6 in isolated and combined use on the generation of osteoblasts and osteoclasts by comparing the osteoclastic potency of each on osteoclasts of primary murine bone marrow cells. Subsequently, cells were stained for tartrate‐resistant acid phosphatase, and real time PCR analysis of receptor activator of NKκB ligand and osteoprotegerin was conducted. The same combination of BMPs was used to assess their potential to enhance osteoblasts, employing a mineralization assay and real‐time PCR analysis of collagen type‐1, runx2, and osterix. While BMP‐2 alone and the combination of BMP‐2 and BMP‐5 significantly enhanced osteoclastogenesis, BMP‐2, BMP‐5, and BMP‐6 in combination did not have additional effects. However, the combined use of BMP‐2, BMP‐5, and BMP‐6 had an additive effect on matrix mineralization and osterix expression in osteoblasts. Our study shows that the combination of BMP‐2, BMP‐5, and BMP‐6 stimulates osteoblasts but not osteoclastogenesis. Thus, the synergistic use of various BMPs might improve effective bone regeneration in the clinical setting. © 2010 Orthopaedic Research Society. Published by Wiley Periodicals, Inc. J Orthop Res