bluuebunny/crossref_metadata_2025 huggingface dataset:
A Computational Approach to Identify a Potential Alternative Drug With Its Positive Impact Toward PMP22
Authors: Agrahari Ashish Kumar , C George Priya Doss
Published: April 2017

Mutations in the Peripheral Myelin Protein 22 (PMP22) leads to Charcot Marie Tooth type 1A (CMT1A, a subtype of CMT1) disease which is the most common inherited neuropathy of peripheral nervous system. In the present study, we used series of in silico prediction methods to screen and identify the most deleterious non‐synonymous SNPs (nsSNPs) in PMP22 gene. Out of 48 nsSNPs, five nsSNPs (L16P, L19P, T23R, W28R, and L147R) associated with PMP22 were predicted to be highly deleterious and destabilizing the protein. To explore the possible structure‐function relationship, we employed abinitio modeling strategy using the CABS‐fold server to predict the three‐dimensional structure models in the absence of crystallized structures in PMP22 protein. We used Cytoscape 3.4.0 plugin Integrated Complex Traits Networks interface (iCTNet) to identify the probable drug‐gene interactions in PMP22 gene. A total of 22 chemical compounds yielded from the aforementioned tool was subjected to Molinspiration and OSIRIS program to screen and identify the potent drug molecules for further analysis. Five chemical compounds with excellent bioavailability and drug relevant property were selected for molecular docking simulation study. We modeled five mutant structures at their corresponding positions and performed molecular docking simulation analysis using AutoDock Tools (ADT) version 1.5.6 and ArgusLab 4.0.1 tools to analyze their interaction patterns and binding efficacy. Based on the results obtained from the computational study, we predict that estradiol could be a potential drug of choice for treating patients with CMT1A which needs larger attention from biologists in the near future. J. Cell. Biochem. 118: 3730–3743, 2017. © 2017 Wiley Periodicals, Inc.
A link between platelet to lymphocyte ratio and Helicobacter pylori infection
Authors: Farah Raymond , Hamza Hamza , Khamisy‐farah Rola
Published: April 2017

Purpose

Chronic Helicobacter pylori gastritis affects two‐thirds of the world's population and is one of the most common chronic inflammatory disorders of humans, the infection clearly results in chronic mucosal inflammation in the stomach and duodenum, which, in turn, might lead to abnormalities in gastroduodenal motility and sensitivity and is the most frequent cause of dyspepsia and peptic disease. Some studies showed that there was a correlation between low‐grade inflammation as CRP and HP infection. The purpose of this study was to investigate the relationship between the presence of HP infection and platelet/lymphocyte ratio (PLR).

Method

A total of 200 patients who met the HP criteria and 180 age‐ and gender‐matched control subjects were included in this randomized controlled trial. Patients were diagnosed to have HP according stomach biopsy and urea breath test, PLR was calculated from complete blood count at time of diagnosis and before initiating the treatment.

Results

Patients with HP infection had significantly higher PLR compared to those without HP. Moreover, the patients with symptomatic HP had higher PLR than those with asymptomatic HP. While PLR increased as the severity of HP symptoms increased (r=.452, P<.001).

Conclusion

Our study indicated, for the first time, a significant association between HP infection and symptoms based on PLR, a simple and reliable indicator of inflammation. Furthermore, there an increase in PLR as the severity of HP increases.
The clinical significance of DJ‐1 and HE4 in patients with endometrial cancer
Authors: Benati Marco , Montagnana Martina , Danese Elisa , Paviati Elisa , Giudici Silvia , Ruzzenente Orazio , Franchi Massimo , Lippi Giuseppe
Published: April 2017

Background

The non‐invasive diagnostic approach for early detection of endometrial cancer (EC) remains limited. To date, human epididymis protein 4 (HE4) has been intensively studied but its diagnostic is controversial in EC. DJ‐1 is an oncoprotein secreted by cancer cells, recently identified as a potential diagnostic biomarker for breast cancer, melanoma, and pancreatic cancer. The aim of this study was to compare the diagnostic performances of DJ‐1 and HE4 measured in EC patients and healthy controls (HC).

Methods

Forty‐five patients (63.9±12.0 years) with EC and 29 (63.2±13.3 years) HC were enrolled. Serum concentrations of DJ‐1 and HE4 were measured using ELISA kits developed by R&D (Minneapolis, USA) and Fujirebio Diagnostic (Malvern, PA, USA), respectively. Differences between EC patients and HC were assessed by Mann‐Whitney test and associations were tested by Spearman's correlation. The diagnostic performance was assessed using receiver operating characteristics (ROC) curves analysis.

Results

Serum DJ‐1 concentrations were found to be higher in EC patients than in HC (9533.6 vs 1988.5 pg/mL; P<.0001). The area under the ROC curve (ROC‐AUC) was 0.95 (P<.0001). At the cut‐off of 3654 pg/mL, the sensitivity and specificity were 0.89 and 0.90, respectively. HE4 serum levels were higher in EC patients than in HC (75.3 vs 56.2 pmol/L; P=.019), with an AUC of 0.66 (P=.020). The AUC obtained by the combination of the two markers resulted 0.96 (P<.0001).

Conclusion

These results suggest that increased serum DJ‐1 levels are associated with EC and that this biomarker may be potentially useful for diagnosing EC.
Antimuscarinic Use in Females With Overactive Bladder Syndrome Increases the Risk of Depressive Disorder: A 3‐Year Follow‐up Study
Authors: Chung Shiu‐Dong , Weng Sung‐Shun , Huang Chao‐Yuan , Lin Herng‐Ching , Kao Li‐Ting
Published: April 2017

To date, the relationship between antimuscarinics for overactive bladder (OAB) syndrome and depressive disorder still remains unclear. Therefore, this retrospective cohort study examined the association between antimuscarinic use and the subsequent risk of depressive disorder using a population‐based data set. This study used data from the Taiwan Longitudinal Health Insurance Database 2005. We selected 1952 OAB women who received antimuscarinics as the study cohort and 9760 OAB women who did not receive antimuscarinics as the comparison cohort. Each subject was tracked for 3 years from her index date to determine all those who were subsequently diagnosed with depressive disorder. Results indicated that the adjusted hazard ratio (HR) for depressive disorder in OAB women who received antimuscarinics was 1.38 (95% confidence interval [CI], 1.15–1.64) compared with those OAB women who did not receive antimuscarinics. In addition, the adjusted HRs for subsequent depressive disorder for OAB women aged 18–39, 40–59, and ≥60 years who received antimuscarinics were 1.83 (95%CI, 1.27–2.64), 1.36 (95%CI, 1.03–1.81), and 1.16 (95%CI, 0.86–1.56), respectively, compared with those OAB women who did not receive antimuscarinics. We concluded that women with OAB who received antimuscarinics had a significantly higher risk of subsequent depressive disorder compared with those OAB women who did not receive antimuscarinics. Accordingly, clinicians should be alert to the relationship between antimuscarinics usage and depressive disorder in OAB women and provide appropriate instructions for these patients.
Sonographic evaluation of the fetal spine position and success rate of manual rotation of the fetus in occiput posterior position: A randomized controlled trial
Authors: Masturzo Bianca , Farina Antonio , Attamante Lorenza , Piazzese Annalisa , Rolfo Alessandro , Gaglioti Pietro , Todros Tullia
Published: April 2017

Background

To evaluate whether sonographic (US) diagnosis of the fetal spine position could increase the success rate of manual rotation of the fetal occiput (MRFO) in second‐stage arrest in persistent occiput posterior position (OPP).

Methods

In this randomized controlled parallel single‐center trial, 58 nulliparous in second‐stage arrest of labor with fetus in cephalic presentation and OPP diagnosed by US were randomly assigned to group A where the fetal spine position was not known by the operator or to group B where the operator knew it. The main outcome was the success of MRFO in the two groups. Secondary outcomes were perineal injuries, blood loss, duration of expulsive period, and neonatal APGAR at 5 minutes.

Results

A priori knowledge of the spine position improves the success of the MRFO (41.4% group A versus 82.8% group B, p value < 0.001), the percentage of spontaneous deliveries (27.6% group A versus 69% group B, p value = 0.01), and maternal outcome (intact perineum and blood loss). No differences were detected on the neonatal side.

Conclusions

MRFO is a safe and useful procedure that should be performed in second‐stage arrest in OPP. A better performance was observed when supported by the US knowledge of the spine position. © 2017 Wiley Periodicals, Inc. J Clin Ultrasound 45:472–476, 2017
Travel medicine: Part 1–The basics
Authors: Kamata Kazuhiro , Birrer Richard B , Tokuda Yasuharu
Published: April 2017

International travels for tourism and business purposes continue to increase annually, while the global terrorism and the risk of lethal viral infections are currently real concerns. It is important that primary care physicians assess travel risk and adequately prepare the prospective traveler for trips. Appropriate vaccines should be administered and an emergency self‐kit recommended. Patient should be educated about safe travel habits and a posttravel follow‐up process established. Further, traveling healthcare professionals may be called upon to assist an ill patient at any time during their journey. In these 2‐part special articles, we provide a practical brief summary of up‐to‐date travel medicine basics for primary care physicians.
A Facile and Solvent‐Free Silica‐Supported Route for the Preparation of Pyrazolium Salts and Its Catalytic Responses
Authors: Ramalingam Tamilarasan , Kilivelu Ganesan
Published: April 2017

Synthesis of di/trimeric substituted pyrazolium salts was carried out under a conventional/solvent‐free silica‐supported muffle furnace method. The solid phase method observed remarkable response compared with the conventional method for the preparation of pyrazolium salts. Di/trimeric substituted pyrazolium salts acted as a very good catalyst for benzilic acid preparation while compared with existing literatures.
Facile One‐pot, Three‐component Synthesis of Novel Bis‐heterocycles Incorporating 5H‐chromeno[2,3‐b]pyridine‐3‐carbonitrile Derivatives
Authors: Abdelmoniem Amr M. , Ghozlan Said A. S. , Abdelmoniem Doaa M. , Elwahy Ahmed H. M. , Abdelhamid Ismail A.
Published: April 2017

Novel bis‐chromeno[2,3‐b]pyridine derivatives were synthesized with good yields by a clean and efficient methodologies involving one‐pot three‐component synthesis of bis‐aldehydes, malononitrile dimer, and dimedone in the presence of piperidine as a catalyst in EtOH. Depending on the length and position of the spacer in the bis‐aldehyde derivatives 1, the reactions proceeded to give either the bis(2,4‐diamino‐tetrahydro‐5H‐chromeno[2,3‐b]pyridine‐3‐carbonitriles) 4 or bis(4‐amino‐2,6‐dioxo‐hexahydro‐2H‐chromeno[2,3‐b]pyridine‐3‐carbonitriles) 5. All of the new compounds have been characterized by spectral data.
Computer‐aided heterogeneity analysis in breast MR imaging assessment of ductal carcinoma in situ: Correlating histologic grade and receptor status
Authors: Chou Shinn‐Huey S. , Gombos Eva C. , Chikarmane Sona A. , Giess Catherine S. , Jayender Jagadeesan
Published: April 2017

Purpose

To identify breast MR imaging biomarkers to predict histologic grade and receptor status of ductal carcinoma in situ (DCIS).

Materials and Methods

Informed consent was waived in this Health Insurance Portability and Accountability Act‐compliant Institutional Review Board‐approved study. Case inclusion was conducted from 7332 consecutive breast MR studies from January 1, 2009, to December 31, 2012. Excluding studies with benign diagnoses, studies without visible abnormal enhancement, and pathology containing invasive disease yielded 55 MR‐imaged pathology‐proven DCIS seen on 54 studies. Twenty‐eight studies (52%) were performed at 1.5 Tesla (T); 26 (48%) at 3T. Regions‐of‐interest representing DCIS were segmented for precontrast, first and fourth postcontrast, and subtracted first and fourth postcontrast images on the open‐source three‐dimensional (3D) Slicer software. Fifty‐seven metrics of each DCIS were obtained, including distribution statistics, shape, morphology, Renyi dimensions, geometrical measure, and texture, using the 3D Slicer HeterogeneityCAD module. Statistical correlation of heterogeneity metrics with DCIS grade and receptor status was performed using univariate Mann‐Whitney test.

Results

Twenty‐four of the 55 DCIS (44%) were high nuclear grade (HNG); 44 (80%) were estrogen receptor (ER) positive. Human epidermal growth factor receptor‐2 (HER2) was amplified in 10/55 (18%), nonamplified in 34/55 (62%), unknown/equivocal in 8/55 (15%). Surface area‐to‐volume ratio showed significant difference (P < 0.05) between HNG and non‐HNG DCIS. No metric differentiated ER status (0.113 < p ≤ 1.000). Seventeen metrics showed significant differences between HER2‐positive and HER2‐negative DCIS (0.016 < P < 0.050).

Conclusion

Quantitative heterogeneity analysis of DCIS suggests the presence of MR imaging biomarkers in classifying DCIS grade and HER2 status. Validation with larger samples and prospective studies is needed to translate these results into clinical applications.

Level of Evidence: 3

Technical Efficacy: Stage 3

J. Magn. Reson. Imaging 2017;46:1748–1759.
Comparison between types I and II epithelial ovarian cancer using histogram analysis of monoexponential, biexponential, and stretched‐exponential diffusion models
Authors: Wang Feng , Wang Yuxiang , Zhou Yan , Liu Congrong , Xie Lizhi , Zhou Zhenyu , Liang Dong , Shen Yang , Yao Zhihang , Liu Jianyu
Published: April 2017

Purpose

To evaluate the utility of histogram analysis of monoexponential, biexponential, and stretched‐exponential models to a dualistic model of epithelial ovarian cancer (EOC).

Materials and Methods

Fifty‐two patients with histopathologically proven EOC underwent preoperative magnetic resonance imaging (MRI) (including diffusion‐weighted imaging [DWI] with 11 b‐values) using a 3.0T system and were divided into two groups: types I and II. Apparent diffusion coefficient (ADC), true diffusion coefficient (D), pseudodiffusion coefficient (D*), perfusion fraction (f), distributed diffusion coefficient (DDC), and intravoxel water diffusion heterogeneity (α) histograms were obtained based on solid components of the entire tumor. The following metrics of each histogram were compared between two types: 1) mean; 2) median; 3) 10th percentile and 90th percentile. Conventional MRI morphological features were also recorded.

Results

Significant morphological features for predicting EOC type were maximum diameter (P = 0.007), texture of lesion (P = 0.001), and peritoneal implants (P = 0.001). For ADC, D, f, DDC, and α, all metrics were significantly lower in type II than type I (P < 0.05). Mean, median, 10th, and 90th percentile of D* were not significantly different (P = 0.336, 0.154, 0.779, and 0.203, respectively). Most histogram metrics of ADC, D, and DDC had significantly higher area under the receiver operating characteristic curve values than those of f and α (P < 0.05)

Conclusion

It is feasible to grade EOC by morphological features and three models with histogram analysis. ADC, D, and DDC have better performance than f and α; f and α may provide additional information.

Level of Evidence: 4

Technical Efficacy: Stage 1

J. Magn. Reson. Imaging 2017;46:1797–1809.
7T: Physics, safety, and potential clinical applications
Authors: Kraff Oliver , Quick Harald H.
Published: April 2017

With more than 60 installed magnetic resonance imaging (MRI) systems worldwide operating at a magnetic field strength of 7T or higher, ultrahigh‐field (UHF) MRI has been established as a platform for clinically oriented research in recent years. Profound technical and methodological developments have helped overcome the inherent physical challenges of UHF radiofrequency (RF) signal homogenization in the human body. The ongoing development of dedicated RF coil arrays was pivotal in realizing UHF body MRI, beyond mere brain imaging applications. Another precondition to clinical application of 7T MRI is the safety testing of implants and the establishment of safety concepts. Against this backdrop, 7T MRI and MR spectroscopy (MRS) recently have demonstrated capabilities and potentials for clinical diagnostics in a variety of studies. This article provides an overview of the immanent physical challenges of 7T UHF MRI and discusses recent technical solutions and safety concepts. Furthermore, recent clinically oriented studies are highlighted that span a broad application spectrum from 7T UHF brain to body MRI.

Level of Evidence: 4

Technical Efficacy: Stage 1

J. Magn. Reson. Imaging 2017;46:1573–1589.
Lifecycle of South American Monsoon System simulated by CPTEC/INPE AGCM
Authors: Cavalcanti Iracema Fonseca de Albuquerque , Raia Adma
Published: April 2017

The lifecycle of South American Monsoon System (SAMS) plays an important role on the duration of the rainy season over large areas of South America, affecting the economy through impacts on agriculture, water resources and energy management. Numerical model prediction of SAMS onset, demise and related atmospheric features is an important tool to be used in management decisions in these sectors. This information is still missing in seasonal predictions, and the purpose of this study is to examine results of a climate simulation using the CPTEC/INPE AGCM to verify its ability in simulating the SAMS onset and demise as well as the associated atmospheric features. The SAMS lifecycle is identified using an index of the zonal humidity flux in the monsoon core. The model captured the atmospheric changes associated with the SAMS lifecycle, although showing differences in intensity and maximum locations of some variables, such as the magnitude of humidity flux, sea level pressure and omega, compared to reanalysis. During the onset, the model simulated the humidity flux direction changes, the eastward shifting of the South Atlantic Subtropical High and the northwesterly moisture flux east of tropical Andes. During the demise, the model simulated the easterly moisture flux directed toward the Amazon region and the reduction of northerly/northwesterly flow over northern South America, as well as the increase of Sea Level Pressure over the continent. Results obtained using a previous version of CPTEC/INPE AGCM are discussed, mainly the improvements, in the new version, of atmospheric variables and annual cycle of precipitation. The model was able to represent the main observed features of the SAMS lifecycle. The method can be useful to identify the onset and demise dates and could be applied to results of seasonal prediction prior to the rainy season, adding information to planning and management actions.
A climatological validation of urban air temperature and electricity demand simulated by a regional climate model coupled with an urban canopy model and a building energy model in an Asian megacity
Authors: Takane Yuya , Kikegawa Yukihiro , Hara Masayuki , Ihara Tomohiko , Ohashi Yukitaka , Adachi Sachiho A. , Kondo Hiroaki , Yamaguchi Kazuki , Kaneyasu Naoki
Published: April 2017

In this study, we validated urban air temperature and electricity demand by a year‐round numerical simulation using a regional climate model coupled with an urban canopy model and a building energy model (RCM‐UCM+BEM) in the Asian megacity, Osaka, which is the largest metropolis in Japan after Tokyo. The control simulation (CTRL), which was based on the use of central air‐conditioning (AC) systems, reproduced the surface air temperatures observed in Osaka City in the summer cooling and interim seasons, but underestimated midnight to morning temperatures by over 2 °C in the winter heating season. In addition, the CTRL significantly overestimated the electricity demand in Osaka City in both the cooling and heating seasons, when the AC load was increased. These errors were likely due to the overestimation of AC use in the CTRL model because, in Japan, central AC systems are not used in business and residential areas, where individual AC units are mainly used. To prevent this overestimation, we introduced three new parameters to consider the use of partial AC systems in the model. The results of the new numerical experiment remarkably reduced the underestimation of temperature and the overestimation of electricity demand. This suggests that the RCM‐UCM+BEM modified by this study is effective for not only reproducing the current status of seasonal urban air temperature and electricity demand in Osaka, but also for projecting the future situation in other mega cities.
Modern diatom assemblages from Chilean tidal marshes and their application for quantifying deformation during past great earthquakes
Authors: Hocking Emma P. , Garrett Ed , Cisternas Marco
Published: April 2017

Tidal marsh sediments from south‐central Chile provide evidence for multiple great earthquakes. Diatom transfer functions, statistical models of the relationship between species preserved in the sediment and elevation, provide quantitative estimates of coseismic vertical land‐level change associated with individual earthquakes. However, in south‐central Chile, our ability to quantify land‐level change is currently limited by a lack of understanding of the environmental variables controlling the distribution of diatoms, an essential prerequisite for converting variations in fossil diatom assemblages into quantitative estimates of past elevation changes. We present a new modern diatom dataset for the region and explore the implications of the scale of the dataset used in transfer function models on the reconstructions of land‐level change. Modern training sets containing samples from a regional scale are superior to sub‐regional and local‐scale training sets, providing closer estimates for known deformation during the great 1960 Chilean earthquake, a higher proportion of good modern analogues and uncertainty terms up to 42% smaller than previously published reconstructions. Copyright © 2017 The Authors. Journal of Quaternary Science Published by John Wiley & Sons Ltd.
Glacial landforms and their implications for glacier dynamics in Rijpfjorden and Duvefjorden, northern Nordaustlandet, Svalbard
Authors: Fransner O. , Noormets R. , Flink A. E. , Hogan K. A. , O'Regan M. , Jakobsson M.
Published: April 2017

Observations of subglacial landforms yielding the configuration and dynamics of former ice‐flows have for the first time been made in Rijpfjorden and Duvefjorden, Nordaustlandet, Svalbard, using sub‐bottom acoustic, swath‐bathymetric data and sediment cores. Five acoustic‐stratigraphic units were distinguished suggesting the presence of a complete glacial–postglacial succession in the central fjord basins. 14C ages from the sediments indicate that the inner Rijpfjorden and central Duvefjorden were deglaciated before ca. 10.6 cal ka BP and 11.0 cal ka BP, respectively. Maximum sediment thickness in Rijpfjorden and Duvefjorden is 26 m, resulting in sediment accumulation rates of ca. 66 cm ka−1. The landform record suggests that the ice streaming in both fjords was topographically controlled. The considerably deeper basin and higher elongation ratios of the crag‐and‐tails in Duvefjorden are linked to the faulted bedrock and possibly to somewhat larger ice stream and/or more focused ice‐flow compared to that in Rijpfjorden. De Geer moraines suggest slower retreat of a grounded ice margin from shallow areas of Rijpfjorden. In deeper areas of the fjords, the glaciers were probably floating, resulting in the lack of ice‐marginal transverse landforms. The ice margin retreat from these areas was probably relatively rapid and dominated by calving.
Power analysis for random‐effects meta‐analysis
Authors: Jackson Dan , Turner Rebecca
Published: April 2017

One of the reasons for the popularity of meta‐analysis is the notion that these analyses will possess more power to detect effects than individual studies. This is inevitably the case under a fixed‐effect model. However, the inclusion of the between‐study variance in the random‐effects model, and the need to estimate this parameter, can have unfortunate implications for this power. We develop methods for assessing the power of random‐effects meta‐analyses, and the average power of the individual studies that contribute to meta‐analyses, so that these powers can be compared. In addition to deriving new analytical results and methods, we apply our methods to 1991 meta‐analyses taken from the Cochrane Database of Systematic Reviews to retrospectively calculate their powers. We find that, in practice, 5 or more studies are needed to reasonably consistently achieve powers from random‐effects meta‐analyses that are greater than the studies that contribute to them. Not only is statistical inference under the random‐effects model challenging when there are very few studies but also less worthwhile in such cases. The assumption that meta‐analysis will result in an increase in power is challenged by our findings.
Immunostimulatory effect of aqueous extract of Coriandrum sativum L. seed on macrophages
Authors: Ishida Momoko , Nishi Kosuke , Kunihiro Nanami , Onda Hiroyuki , Nishimoto Sogo , Sugahara Takuya
Published: April 2017

BACKGROUND

Coriandrum sativum L. seed is generally used as a spice and crude drug. Although many functions of the various components in C. sativum L. seed have been reported, the immunostimulatory effect of water‐soluble components in C. sativum L. seed has not been studied. In the present study, we focused on the immunostimulatory effect of C. sativum L. seed aqueous extract (CAE) on macrophages as a novel health function of C. sativum L. seed components.

RESULTS

CAE significantly enhanced the production of tumor necrosis factor (TNF)‐α and interleukin (IL)‐6 in both RAW264.7 cells and peritoneal macrophages by enhancing the expression levels of these cytokine genes. CAE also stimulated nitric oxide (NO) production and the phagocytosis activity in RAW264.7 cells. We suggest that the activity of CAE is a result of the upregulation of mitogen‐activated protein kinase and nuclear factor‐κB cascades via TLR4. In addition, IL‐6 production by peritoneal macrophages collected from CAE‐administered mice was significantly enhanced, suggesting that CAE could stimulate macrophage activity in vivo.

CONCLUSION

The findings of the present study suggest that CAE contains a novel water‐soluble component with an immunostimulatory effect on macrophages. CAE would contribute to activating host defense against pathogens by stimulating the innate immunity. © 2017 Society of Chemical Industry
Effects of dehydration methods on quality characteristics of yellow passion fruit co‐products
Authors: Silva Neiton C , Duarte Claudio R , Barrozo Marcos AS
Published: April 2017

BACKGROUND

The production and processing of fruits generate a large amount of residues, which are usually disposed of or under‐used, representing losses of raw material and energy. The present paper investigates the effect of four dehydration techniques (convective, infrared, microwave and freeze‐drying) on yellow passion fruit (Passiflora edulis f. flavicarpa) co‐products and the influence of the main variables on moisture removal and bioactive compounds. The compounds analyzed were total phenolics, total flavonoids, ascorbic acid and pectin.

RESULTS

The content of phenolics and flavonoids increased after dehydration in all techniques investigated and the process temperatures directly affected the ascorbic acid content. Microwave dehydration showed the best results for most bioactive compounds analyzed, if performed in suitable process conditions. However, the highest levels of pectin content were obtained by freeze‐drying and convective dehydration.

CONCLUSION

This study reinforces the importance of the adequate use of passion fruit co‐products due to the high levels of bioactive compounds in this material. Microwave dehydration presented the best results, which indicates the potential use of this technique for a better exploitation of fruit co‐products. Larger quantities of pectin were extracted from samples dehydrated through methodologies with long‐time process and low temperatures, such as convective drying and freeze‐drying. © 2017 Society of Chemical Industry
Changes in protein and starch digestibility in sorghum flour during heat–moisture treatments
Authors: Vu Thanh‐Hien , Bean Scott , Hsieh Chao‐Feng , Shi Yong‐Cheng
Published: April 2017

BACKGROUND

Heat–moisture treatment (HMT) has been used to modify properties of sorghum starches. However, information is limited on the effects of HMT on the digestibility of starch and the concurrent changes in protein in sorghum flour. The objectives of this research were to identify heat–moisture conditions to increase the resistant starch (RS) content of sorghum flour and investigate changes in sorghum proteins and starch structure.

RESULTS

Sorghum flours with different moisture contents (0, 125, 200, and 300 g kg−1 w.b.) were heated at three temperatures (100, 120 and 140 °C) and times (1, 2 and 4 h). HMT of sorghum flour increased its RS level. The flour treated at 200 g kg−1 moisture and 100 °C for 4 h had a high RS content (221 g kg−1 vs. 56 g kg−1 for the untreated flour). Starch was not gelatinized when sorghum flours heated at moisture content of 200 g kg−1 or below. Sorghum protein digestibility and solubility decreased during HMT. The increase in RS of sorghum flour upon HMT was attributed to enhanced amylose–lipid complexes and heat induced structural changes in its protein fraction.

CONCLUSION

HMT can be used to increase RS content in sorghum flour without gelatinizing its starch, thereby providing sorghum flour with unique food applications. © 2017 Society of Chemical Industry
Effect of 6‐gingerol on physicochemical properties of grass carp (Ctenopharyngodon idellus) surimi fortified with perilla oil during refrigerated storage
Authors: Mi Hongbo , Zhao Bo , Wang Cong , Yi Shumin , Xu Yongxia , Li Jianrong
Published: April 2017

BACKGROUND

Surimi is produced from deboned fish muscle through washing to remove blood, lipids, sarcoplasmic proteins and other impurities. There is an increasing interest in the fortification of surimi with ω‐3 polyunsaturated fatty acids because of their health benefits. However, lipid oxidation should be considered as an important factor during storage. Hence, in this study, the quality properties and oxidative stability of surimi fortified with 30 g kg−1 perilla oil (PO), or 5 g kg−1 6‐gingerol (GI) or their combination (PO+GI) was investigated.

RESULTS

Perilla oil significantly improved whiteness of surimi gel, but negatively influenced its gel strength, water holding capacity (WHC) and texture. However, there was no significant difference in texture properties among GI, PO+GI and control groups. During the whole storage period, GI and PO+GI groups had higher gel strength and WHC than control and PO groups. Moreover, lower thiobarbituric acid reactive substances (TBARS), total volatile basic nitrogen (TVB‐N), carbonyl content and total plate count (TPC) were observed in GI group compared with other groups.

CONCLUSION

Perilla oil and 6‐gingerol could be applied together to effectively fortify surimi qualities. Additionally, 6‐gingerol could prevent lipid and protein oxidation and microbial growth of surimi during refrigerated storage. © 2017 Society of Chemical Industry
Spatiotemporal dynamics of bacterial community composition in large shallow eutrophic Lake Taihu: High overlap between free‐living and particle‐attached assemblages
Authors: Tang Xiangming , Chao Jianying , Gong Yi , Wang Yongping , Wilhelm Steven W. , Gao Guang
Published: April 2017

In eutrophic lakes, heterotrophic bacteria are closely associated with algal detritus and play a crucial role in nutrient cycling. However, the seasonal and spatial dynamics of free‐living (FL) and particle‐attached (PA) bacteria and the environmental factors shaping this relationship remain poorly understood. To address this issue, we explored the spatiotemporal patterns of bacterial community composition (BCC) in Lake Taihu, China, using terminal restriction fragment length polymorphism (T‐RFLP) and 454‐tag pyrosequencing of 16S rRNA gene. We generated a total of 218,027 high quality non‐cyanobacterial sequence reads that resulted in 4940 OTUs (97% cutoff), with Actinobacteria, β‐ and α‐proteobacteria being the predominant taxa. Although PA communities contained significantly higher alpha‐diversity than FL ones, we found that 59% of OTUs, that accounted for 96% of the total reads, were shared by both communities. The high degree of overlap between FL and PA communities indicates a high rate of dispersal potential, highlighting an underestimated connectivity and potentially similar ecological role for these two components. Distinct seasonal trends were recorded in both FL and PA communities, while spatial differences in BCC were small. In addition, both FL and PA bacterial communities exhibited similar patterns and synchrony, correlated to water temperature, nitrate and total suspended solids (TSS). Accordingly, the effects of eutrophication and hydrodynamics on the phylogenetic overlap and diversity between FL and PA communities were discussed.
Production and persistence of bacterial and labile organic matter at the hypoxic water–sediment interface of the St. Lawrence Estuary
Authors: Hébert Mathieu , Tremblay Luc
Published: April 2017

Amino acid (AA) l‐ and d‐enantiomers were quantified in whole seawater samples from the Lower St. Lawrence Estuary (LSLE) and the Gulf of St. Lawrence (GSL). The bottom waters of the LSLE display a recent decrease in dissolved O2 concentrations. Concentrations of AA, including bacterial d‐enantiomers of AA (d‐AA), generally decreased with depth, but sharply increased in the nepheloid layer of the LSLE (not in GSL) with values slightly exceeding those measured in surface waters. The organic matter (OM) in this nepheloid layer was also enriched in AA and d‐AA. Although the particles of the nepheloid layer contributed to less than 13% of total organic carbon (TOC) their contributions to total AA and AA concentration increase were estimated to be almost as important as the dissolved phase. Estimates indicated that bacterial OM represented 67.1–79.4% of TOC in the nepheloid layer of the LSLE, but 18.5–56.9% in the other analyzed waters. All the diagenetic indicators confirmed that the OM just above the sediment in the LSLE was on average less altered than in the rest of the water column or in the GSL. This study suggests that bacteria recycle relatively altered OM into biomass and bacterial dissolved OM near the water–sediment interface in the LSLE. The presence of heterogeneous OM and hypoxic conditions likely reduce OM degradation rate and thus allow for the accumulation of labile OM. Unfavorable conditions for OM degradation might be present in many areas and represent a negative feedback limiting O2 consumption and CO2 production.
Red light photodynamic therapy for actinic keratosis using 37 J/cm2: Fractionated irradiation with 12.3 mW/cm2 after 30 minutes incubation time compared to standard continuous irradiation with 75 mW/cm2 after 3 hours incubation time using a mathematical modeling
Authors: Vignion‐Dewalle Anne‐Sophie , Baert Gregory , Devos Laura , Thecua Elise , Vicentini Claire , Mortier Laurent , Mordon Serge
Published: April 2017

Objective and Study Design

Photodynamic therapy (PDT) is an emerging treatment modality for various diseases, especially for dermatological conditions. Although, the standard PDT protocol for the treatment of actinic keratoses in Europe has shown to be effective, treatment‐associated pain is often observed in patients. Different modifications to this protocol attempted to decrease pain have been investigated. The decrease in fluence rate seems to be a promising solution. Moreover, it has been suggested that light fractionation significantly increases the efficacy of PDT. Based on a flexible light‐emitting textile, the FLEXITHERALIGHT device specifically provides a fractionated illumination at a fluence rate more than six times lower than that of the standard protocol. In a recently completed clinical trial of PDT for the treatment of actinic keratosis, the non‐inferiority of a protocol involving illumination with the FLEXITHERALIGHT device after a short incubation time and referred to as the FLEXITHERALIGHT protocol has been assessed compared to the standard protocol. In this paper, we propose a comparison of the two above mentioned 635 nm red light protocols with 37 J/cm2 in the PDT treatment of actinic keratosis: the standard protocol and the FLEXITHERALIGHT one through a mathematical modeling.

Methods

This mathematical modeling, which slightly differs from the one we have already published, enables the local damage induced by the therapy to be estimated.

Results

The comparison performed in terms of the local damage induced by the therapy demonstrates that the FLEXITHERALIGHT protocol with lower fluence rate, light fractionation and shorter incubation time is somewhat less efficient than the standard protocol. Nevertheless, from the clinical trial results, the FLEXITHERALIGHT protocol results in non‐inferior response rates compared to the standard protocol.

Conclusion

This finding raises the question of whether the PDT local damage achieved by the FLEXITHERALIGHT protocol (respectively, the standard protocol) is sufficient (respectively, excessive) to destroy actinic keratosis cells. Lasers Surg. Med. 49:686–697, 2017. © 2017 Wiley Periodicals, Inc.
Triazine‐Based Type‐II Photoinitiating System for Free Radical Photopolymerization: Mechanism, Efficiency, and Modeling
Authors: Christmann Julien , Allonas Xavier , Ley Christian , Ibrahim Ahmad , Croutxé‐Barghorn Céline
Published: April 2017

Isopropylthioxanthone, a versatile photoinitiator (PI) for free radical photopolymerization (FRP), is combined with a triazine derivative (Tz) in a Type‐II photoinitiating system (PIS). Initiation ability of this system for acrylate photopolymerization is assessed using a diacrylate monomer. Involvement of a photoinduced electron transfer mechanism is demonstrated by time‐resolved spectroscopic measurements. Further insights in this mechanism are obtained through the use of a photopolymerization kinetic model taking into account the main reaction steps from the absorption of photons to the formation of the polymer. Prediction ability of the model is also tested with different initial concentrations of PI and co‐initiator, as well as a different Tz. This last experiment reveals the noticeable role of back electron transfer in the FRP mechanism of Type‐II PIS.

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Polymers Based on Benzodipyrrolidone and Naphthodipyrrolidone with Latent Hydrogen‐Bonding on the Main Chain
Authors: Zhang Haichang , Yang Kun , Chen Yu‐Ming , Bhatta Ram , Tsige Mesfin , Cheng Stephen Z. D. , Zhu Yu
Published: April 2017

A series of soluble π‐conjugated small molecules and polymers containing benzodipyrrolidone (BDP) or naphthodipyrrolidone (NDP) units with latent hydrogen‐bonding on the main chain is synthesized and characterized. Spectroscopic study confirms that the tert‐butyloxycarbonyl (t‐Boc) side unit can be removed by facile thermal annealing treatment, generating the actual hydrogen‐bonded compounds. The resulting hydrogen‐bonded compounds exhibit distinctly different properties, for instance poorer solubility and smaller bandgap, as compared with their precursors with latent hydrogen‐bonding. The single crystal X‐ray structure analysis of t‐Boc group substituted BDP and NDP indicates that the NDP compounds exhibit better coplanarity and a stronger π–π interaction. The density functional theory computation results of the polymer backbone segments show that the coplanarity of aromatic units is slightly improved. Such a hydrogen‐bonding‐mediated enhancement of π–π stacking exhibits potential for improving the performance of solution processable organic electronic materials. Hydrogen‐bonded polymer P‐NDP‐FL‐2 is an air stable n‐type semiconductor with electron mobility 40 times larger than its precursor polymer P‐NDP‐FL‐1 with latent hydrogen‐bonding.

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Robust Heterogeneous Hydrogels with Dynamic Nanocrystal–Polymer Interface
Authors: Huang Heqin , Wang Yonggui , Wang Xiaojie , Rehfeldt Florian , Zhang Kai
Published: April 2017

A kind of novel heterogeneous composite hydrogel with dynamic nanocrosslinkers is designed, which is built via the preorganized host–guest interaction on the surface of cellulose nanocrystals. The reversible β‐cyclodextrin/adamantane conjunctions and their gradual dissociation on the nanocrystal–polymer interface guarantee the compressibility and stretchability of the composite hydrogels. While the sacrificed toughening mechanism can be rebuilt in the as‐prepared hydrogels, it fails to be regenerated in the swollen hydrogels. This fact is originally due to the extreme mechanical contrast between rigid nanocrystals and the flexible polymer phase. This heterogeneity is largely amplified by the swelling process: polymer chains are prestretched between nanocrosslinkers and generate residual stress on the dynamic nanocrystal–polymer interface. Thus, this swelling‐induced heterogeneity resists the reassociation of the sacrificed β‐cyclodextrin/adamantane complexes. Furthermore, the unstable nanocrystal–polymer interface induces the crack propagate along the nanocrosslinker surface, which remarkably retards the crack propagation during the stretch.

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Organocatalyzed Atom Transfer Radical Polymerization: Perspectives on Catalyst Design and Performance
Authors: Theriot Jordan C. , McCarthy Blaine G. , Lim Chern‐Hooi , Miyake Garret M.
Published: April 2017

The recent development of organocatalyzed atom transfer radical polymerization (O‐ATRP) represents a significant advancement in the field of controlled radical polymerizations. A number of classes of photoredox catalysts have been employed thus far in O‐ATRP. Analysis of the proposed mechanism gives insight into the relevant photophysical and chemical properties that determine catalyst performance. Discussion of each of the classes of O‐ATRP catalysts highlights their previous uses, their roles in the development of O‐ATRP, and the distinctive properties that govern their polymerization behavior, leading to a set of design principles for O‐ATRP catalysts. Remaining challenges for O‐ATRP are presented, as well as prospects for further improvement in the application scope of O‐ATRP.

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Aerobic and resistance exercise in systemic sclerosis: State of the art
Authors: de Oliveira Natália Cristina , Portes Leslie Andrews , Pettersson Henrik , Alexanderson Helene , Boström Carina
Published: April 2017

Introduction

Patients with systemic sclerosis (SSc) experience reduced exercise capacity and muscle strength compared with healthy subjects. There are also indications of reduced levels of physical activity.

Objective

To present the current knowledge of physical exercise in SSc.

Results

Most studies presently available [three case studies, one single subject experimental design, one study comparing patients with healthy controls, one quasi experimental design (pre–post), two clinical trials and two random controlled trials] have included small samples of patients, mostly composed of patients with and without pulmonary involvement. It seems that patients with SSc without pulmonary involvement are able to perform and benefit from aerobic exercises of at least moderate intensity. Exercise tolerance, aerobic capacity, walking distance, muscle strength and muscle function as well as health‐related quality of life (HRQL) have been found to be improved after participation in programmes including aerobic exercise and aerobic exercise combined with resistance exercises. Improvements seem to be only partially retained at follow up. Patients with pulmonary involvement may also experience improved muscle strength, physical and aerobic capacity, as well as HRQL following exercise.

Conclusions

Patients with SSc without pulmonary involvement can be recommended to be as physically active as the general population. Patients with mild pulmonary involvement can be recommended to be physically active by engaging in exercises of moderate intensity and to participate in moderate‐load resistance exercises. Health professionals should inform patients with SSc about the importance of physical activity and avoidance of a sedentary lifestyle.
Graue Eselchen: kein Märchen der Brüder Grimm
Authors: Bachmann Hans‐Gert , Offermanns Heribert
Published: April 2017

Hanau setzt beim Stadtmarketing auf den Claim: Brüder‐Grimm‐Stadt. Hanau könnte sich aber mit Fug und Recht Platinstadt nennen, denn bei der Platinscheidung, dem Recycling, der Metallurgie und Chemie des Platins hat Hanau Weltgeltung.
Wissenschaftsbarometer: Mehr Einfluss auf die Politik
Authors: Seidl Markus , Götzinger Alissa
Published: April 2017

Für die Menschen in Deutschland haben Forschung und Wissenschaft einen hohen gesellschaftlichen Stellenwert.
April, April: Trendbericht 2167
Authors: Le Blanc Thomas
Published: April 2017

Ein Rückblick zum 300‐jährigen Jubiläum der Gesellschaft Deutscher Chemiker zeigt, wie nützlich es ist, sich auf disruptive Veränderungen einzustellen. Dabei hat die Nanochemie gegenüber der Weltraumchemie gewonnen.
J‐NOST: Junge Organiker tagen zum zwölften Mal
Authors: Beil Sebastian B.
Published: April 2017

Ende November fand in Lucknow im Nordosten Indiens die zwölfte J‐NOST‐Konferenz for Research Scholars statt. Bei der dreitägigen, durch den indischen National Organic Symposium Trust (NOST) organisierten Veranstaltung nahmen neben den indischen auch deutsche und englische Doktoranden teil, die sich über organische Chemie austauschten.
A stabilized multigrid solver for hyperelastic image registration
Authors: Ruthotto Lars , Greif Chen , Modersitzki Jan
Published: April 2017

Image registration is a central problem in a variety of areas involving imaging techniques and is known to be challenging and ill‐posed. Regularization functionals based on hyperelasticity provide a powerful mechanism for limiting the ill‐posedness. A key feature of hyperelastic image registration approaches is their ability to model large deformations while guaranteeing their invertibility, which is crucial in many applications. To ensure that numerical solutions satisfy this requirement, we discretize the variational problem using piecewise linear finite elements, and then solve the discrete optimization problem using the Gauss–Newton method. In this work, we focus on computational challenges arising in approximately solving the Hessian system. We show that the Hessian is a discretization of a strongly coupled system of partial differential equations whose coefficients can be severely inhomogeneous. Motivated by a local Fourier analysis, we stabilize the system by thresholding the coefficients. We propose a Galerkin‐multigrid scheme with a collective pointwise smoother. We demonstrate the accuracy and effectiveness of the proposed scheme, first on a two‐dimensional problem of a moderate size and then on a large‐scale real‐world application with almost 9 million degrees of freedom.