bluuebunny/crossref_metadata_2025 huggingface dataset:
Revealing the Origin of the Efficiency of the De Novo Designed Kemp Eliminase HG‐3.17 by Comparison with the Former Developed HG‐3
Authors: Świderek Katarzyna , Tuñón Iñaki , Moliner Vicent , Bertran Joan
Published: March 2017

The design of new biocatalysts is a goal in biotechnology to improve the rate, selectivity and environmental impact of industrial chemical processes. In this regard, the use of computational techniques has provided valuable assistance in the design of new enzymes with remarkable catalytic activity. In this paper, hybrid QM/MM molecular dynamics simulations have allowed insights to be gained on the origin of the limited efficiency of a computationally designed enzyme for the Kemp elimination; the HG‐3. Comparison of results derived from this enzyme with those of a more evolved protein containing additional point mutations, HG‐3.17, rendered important information that should be taken into account in the design of new enzymes. For this Kemp eliminase reaction, higher reactivity has been demonstrated to be related to a better electrostatic preorganisation of an environment that creates a more favourable electrostatic potential for the reaction to proceed. The limitations of HG‐3 can be related to a lack of flexibility, a not well‐fitted active site, and a lack of protein electrostatic preorganisation, which decrease the reorganisation around the oxyanion hole.
Insights into trans‐Ligand and Spin‐Orbit Effects on Electronic Structure and Ligand NMR Shifts in Transition‐Metal Complexes
Authors: Greif Anja H. , Hrobárik Peter , Kaupp Martin
Published: March 2017

Surprisingly general effects of trans ligands L on the ligand NMR shifts in third‐row transition‐metal complexes have been found by quasi‐relativistic computations, encompassing 5d10, 5d8, and to some extent even 5d6 situations. Closer analysis, with emphasis on 1H shieldings in a series of linear HAuILq complexes, reveals a dominance of spin‐orbit (SO) effects, which can change sign from appreciably shielding for weak trans ligands to appreciably deshielding for ligands with strong trans influence. This may be traced back to increasing destabilization of a σ‐type MO at scalar relativistic level, which translates into very different σ‐/π‐mixing if SO coupling is included. For the strongest trans ligands, the σ‐MO may move above the highest occupied π‐type MOs, thereby dramatically reducing strongly shielding contributions from predominantly π‐type spinors. The effects of SO‐mixing are in turn related to angular momentum admixture from atomic spinors at the metal center. These SO‐induced trends hold for other nuclei and may also be used to qualitatively predict shifts in unknown complexes.
Stereoisomerism of bis(σ‐Zincane) Complexes: Evidence for an Intramolecular Pathway
Authors: Ekkert Olga , White Andrew J. P. , Crimmin Mark R.
Published: March 2017

The first bis(σ‐zincane) complexes, heterotri‐ metallic species [M(CO)4(η2‐HZnBDI)2], have been prepared (BDI=κ2‐{2,6‐(iPr)2C6H3NCMe}2CH). For M=Cr, a single stereoisomer is observed in solution and the solid‐state. For M=Mo and W, cis and trans isomers were found to reversibly interconvert at 297 K. Despite the huge steric demands of the ligand on zinc, the cis isomer was found to be the most thermodynamically stable in all cases. The activation parameters for the isomerisation when M=Mo are ΔH≠=20.8 kcal mol−1 and ΔS≠=−12.8 cal K−1 mol−1. In combination with DFT calculations, the negative activation entropy suggests an intramolecular rotation mechanism for isomerisation.
DESolution of CD and CB Macrocycles
Authors: McCune Jade A. , Kunz Susanna , Olesińska Magdalena , Scherman Oren A.
Published: March 2017

Supramolecular chemistry utilizing the macrocyclic hosts cyclodextrins (CDs) and cucurbit[n]urils (CB[n]s) is traditionally performed in aqueous media; however, their solubility is typically poor, especially for the family of CB[n]s. Through derivatization of these macrocycles their solubility can be augmented to enable enhanced solubility in water and in some organic solvents. The increase in solubility of these derivatized macrocycles allows for their use in a wider range of chemical environments and giving rise to myriad potential applications. The dissolution of parent CDs (α‐, β‐ and γ‐) and CB[n]s (n=6–8) in deep eutectic solvents (DES) is reported, showing dramatic enhanced solubility of the larger species in both families, CB[7] and CB[8] as well as β‐ and γ‐CD, respectively. Furthermore, the host–guest properties are maintained in this new solvation medium.
Chirally sensitive collision induced dissociation of proton‐bound diastereomeric complexes of tryptophan and 2‐butanol
Authors: Rebrov Oleksii , Kulyk Kostiantyn , Ryding Mauritz , Thomas Richard D. , Uggerud Einar , Larsson Mats
Published: March 2017

In this work we report the stereo‐dependent collision‐induced dissociation (CID) of proton‐bound complexes of tryptophan and 2‐butanol. The dissociation efficiency was measured as a function of collision energy in single collision mode. The homochiral complex was found to be less stable against CID than a heterochiral one. Additional gas dependence measurements were performed with diastereomeric complexes that confirm the findings.
Iridium‐Catalyzed Reductive Amination of Levulinic Acid to Pyrrolidinones under H2 in Water
Authors: Xu Zhanwei , Yan Peifang , Jiang Hong , Liu Kairui , Zhang Z. Conrad
Published: March 2017

The synthesis of pyrrolidinones from reductive amination of levulinic acid (LA) with primary amines is reported. Pyrrolidinones have various applications such as surfactants, pharmaceutical intermediates, dispersants, and solvents. The half‐sandwich Cp*Ir complex (Cp* is 1,2,3,4,5‐pentamethylcyclopenta‐1,3‐diene) coordinated by bipyridine ligand bearing both dimethylamino and ortho‐hydroxyl groups showed high catalytic activity for the reductive amination of LA. A range of primary amines, such as aromatic and benzyl amines, were readily converted to corresponding pyrrolidinones in good yields.
Ventricular arrhythmias in patients with newly diagnosed nonischemic cardiomyopathy: Insights from the PROLONG study
Authors: Duncker David , König Thorben , Hohmann Stephan , Bauersachs Johann , Veltmann Christian
Published: March 2017

Background

Patients with nonischemic cardiomyopathy (NICM) reportedly have low incidence of appropriate shocks from wearable cardioverter‐defibrillators (WCDs). A recent study questions the benefit from primary preventive implantation of implantable cardioverter‐defibrillators in NICM. We therefore analyzed a subgroup of patients with NICM from the PROLONG study.

Hypothesis

Patients with newly diagnosed NICM show a risk for ventricular tachyarrhythmia.

Methods

The PROLONG study included 167 patients with newly diagnosed heart failure and left ventricular ejection fraction (LVEF) ≤35% with a WCD. Patients with NICM were identified and included in this analysis.

Results

117 patients presented with NICM. Sixty‐five (55%) were male; mean age was 51 ± 15 years. Mean LVEF at diagnosis was 23% ± 7%. Mean follow‐up was 11 ± 10 months. Mean WCD wear time was 101 ± 82 days; mean wear time per day was 21.4 ± 4.5 hours. Overall, 12 ventricular arrhythmias occurred in 10 (9%) patients (6 DCM, 4 PPCM). Nine appropriate WCD shocks for hemodynamically unstable ventricular tachycardia/fibrillation in 8 (7%) patients were observed. Two patients presented sustained hemodynamically stable ventricular tachycardia for >30 minutes detected by the WCD, but withheld WCD therapy.

Conclusions

Patients with newly diagnosed NICM and LVEF ≤35% show an elevated risk of ventricular tachycardia/fibrillation during initiation and optimization of heart failure therapy. To prevent sudden cardiac death, WCD should be considered in patients with newly diagnosed NICM with severely reduced LVEF.
Elongated and Shortened Peptidomimetic Inhibitors of the Proprotein Convertase Furin
Authors: Hardes Kornelia , Ivanova Teodora , Thaa Bastian , McInerney Gerald M. , Klokk Tove Irene , Sandvig Kirsten , Künzel Sebastian , Lindberg Iris , Steinmetzer Torsten
Published: March 2017

Novel elongated and shortened derivatives of the peptidomimetic furin inhibitor phenylacetyl‐Arg‐Val‐Arg‐4‐amidinobenzylamide were synthesized. The most potent compounds, such as Nα(carbamidoyl)Arg‐Arg‐Val‐Arg‐4‐amidinobenzylamide (Ki=6.2 pm), contain additional basic residues at the N terminus and inhibit furin in the low‐picomolar range. Furthermore, to decrease the molecular weight of this inhibitor type, compounds that lack the P5 moiety were prepared. The best inhibitors of this series, 5‐(guanidino)valeroyl‐Val‐Arg‐4‐amidinobenzylamide and its P3 tert‐leucine analogue displayed Ki values of 2.50 and 1.26 nm, respectively. Selected inhibitors, together with our previously described 4‐amidinobenzylamide derivatives as references, were tested in cell culture for their activity against furin‐dependent infectious pathogens. The propagation of the alphaviruses Semliki Forest virus and chikungunya virus was strongly inhibited in the presence of selected derivatives. Moreover, a significant protective effect of the inhibitors against diphtheria toxin was observed. These results confirm that the inhibition of furin should be a promising approach for the short‐term treatment of acute infectious diseases.
Are there patients with T1 to T2, lymph node‐negative breast cancer who are “high‐risk” for locoregional disease recurrence?
Authors: Mamtani Anita , Patil Sujata , Stempel Michelle M. , Morrow Monica
Published: March 2017

BACKGROUND

Indications for postmastectomy radiotherapy (PMRT) in patients with T1 to T2, lymph node‐negative (N0) breast cancer with “high‐risk” features are controversial. The European Organization for Research and Treatment of Cancer (EORTC) 22922 and National Cancer Institute of Canada Clinical Trials Group MA20 trials reporting improved 10‐year disease‐free survival with lymph node irradiation included patients with high‐risk N0 disease, but, to the authors’ knowledge, benefits in patients receiving modern systemic therapy are uncertain.

METHODS

The authors retrospectively identified patients with T1 to T2N0 disease who were treated with mastectomy from January 2006 through December 2011. High‐risk features included age <40 years, multifocality/multicentricity, lymphovascular invasion, medial/central tumor location, and high nuclear grade.

RESULTS

Among 672 eligible patients, only 15 received PMRT and were excluded. Of the remaining 657 patients, 187 (28%) had 1 high‐risk feature and 449 patients (68%) had ≥ 2 high‐risk features. A total of 36 patients with unknown tumor grade were excluded from risk analysis. Approximately 98% of patients underwent sentinel lymph node biopsy alone and 86% received adjuvant systemic therapy. At a median of 5.6 years of follow‐up, the locoregional disease recurrence (LRR) rate was 4.7% (31 patients). Increasing tumor size was found to be associated with LRR (hazard ratio, 1.70; P = .006), whereas other high‐risk features were not (all P > .05). Receipt of systemic therapy decreased the LRR rate (hazard ratio, 0.40; P = .03). Although crude LRR rates increased from 3.8% to 9.4% with 1 versus ≥ 4 high‐risk features, the number of risk factors was not found to be significantly associated with LRR (P = .54).

CONCLUSIONS

In the current study, a low crude LRR rate (4.7%) was observed in a large unselected cohort of patients with T1 to T2N0 breast cancer with high‐risk features who were treated with mastectomy and systemic therapy without PMRT. Although increasing tumor size and the omission of systemic therapy were found to be predictive, other features did not confer a higher LRR risk either independently or together, and do not by themselves mandate the use of PMRT in this patient population. Cancer 2017;123:2626‐33. © 2017 American Cancer Society.
A phase 2 trial of dasatinib in patients with locally advanced or stage IV mucosal, acral, or vulvovaginal melanoma: A trial of the ECOG‐ACRIN Cancer Research Group (E2607)
Authors: Kalinsky Kevin , Lee Sandra , Rubin Krista M. , Lawrence Donald P. , Iafrarte Anthony J. , Borger Darell R. , Margolin Kim A. , Leitao Mario M. , Tarhini Ahmad A. , Koon Henry B. , Pecora Andrew L. , Jaslowski Anthony J. , Cohen Gary I. , Kuzel Timothy M. , Lao Christopher D. , Kirkwood John M.
Published: March 2017

BACKGROUND

KIT‐directed tyrosine kinase inhibitors such as imatinib have demonstrated benefits in KIT‐mutant (KIT+) mucosal, acral, vulvovaginal, and chronically sun‐damaged (CSD) melanoma. Dasatinib has superior preclinical activity in comparison with other tyrosine kinase inhibitors against cells with the most common KIT mutation, exon 11L576P. The ECOG‐ACRIN E2607 trial assessed dasatinib in patients with these melanoma subtypes.

METHODS

Patients received 70 mg of oral dasatinib twice daily. The primary objective for this 2‐stage phase 2 trial was response rate. Stage I was open to KIT+ and wild‐type KIT (KIT–) mucosal, acral, and CSD melanoma (n = 57). Stage II accrued only KIT+ tumors (n = 30). To enrich the trial for KIT+ tumors, vulvovaginal melanoma was added, and CSD melanoma was removed from eligibility. Secondary objectives included progression‐free survival (PFS), overall survival (OS), and safety.

RESULTS

From May 2009 to December 2010, the first stage enrolled 57 patients. Among the evaluable patients, 3 of 51 (5.9%) achieved a partial response: all were KIT–. Stage II closed early because of slow accrual (November 2011 to December 2015). In stage II, 4 of 22 evaluable patients (18.2%) had a partial response; the median duration was 4.2 months. The median PFS was 2.1 months (n = 73; 95% confidence interval [CI], 1.5‐2.9 months). The median OS was 7.5 months (95% CI, 6.0‐11.9 months). In exploratory analyses, no differences were seen in PFS or OS with the KIT status or subtype. Dasatinib was discontinued because of adverse events in 9 of 75 patients (12%).

CONCLUSIONS

The dasatinib response rate among KIT+ melanoma patients was low. In view of its clinical activity, it is recommended that imatinib remain the KIT tyrosine kinase inhibitor of choice for unresectable KIT+ melanoma. Cancer 2017;123:2688‐97. © 2017 American Cancer Society.
Insurance denials for cancer clinical trial participation after the Affordable Care Act mandate
Authors: Mackay Christine B. , Antonelli Kaitlyn R. , Bruinooge Suanna S. , Saint Onge Jarron M. , Ellis Shellie D.
Published: March 2017

BACKGROUND

The Affordable Care Act (ACA) includes a mandate requiring most private health insurers to cover routine patient care costs for cancer clinical trial participation; however, the impact of this provision on cancer centers’ efforts to accrue patients to clinical trials has not been well described.

METHODS

First, members of cancer research centers and community‐based institutions (n = 252) were surveyed to assess the status of insurance denials, and then, a focused survey (n = 77) collected denial details. Univariate and multivariate analyses were used to examine associations between the receipt of denials and site characteristics.

RESULTS

Overall, 62.7% of the initial survey respondents reported at least 1 insurance denial during 2014. Sites using a precertification process were 3.04 times more likely to experience denials (95% confidence interval, 1.55‐5.99;P ≤ .001), and similar rates of denials were reported from sites located in states with preexisting clinical trial coverage laws versus states without them (82.3% vs 85.1%; χ = 50.7;P ≤ .001). Among the focused survey sites, academic centers reported denials more often than community sites (71.4% vs 46.4%). The failure of plans to cover trial participation was cited as the most common reason provided for denials (n = 33 [80.5%]), with nearly 80% of sites (n = 61) not receiving a coverage response from the insurer within 72 hours.

CONCLUSIONS

Despite the ACA's mandate for most insurers to cover routine care costs for cancer clinical trial participation, denials and delays continue. Denials may continue because some insurers remain exempt from the law, or they may signal an implementation failure. Delays in coverage may affect patient participation in trials. Additional efforts to eliminate this barrier will be needed to achieve federal initiatives to double the pace of cancer research over the next 5 years. Future work should assess the law's effectiveness at the patient level to inform these efforts.Cancer2017;123:2893–900.©2017 American Cancer Society.
PRAGMA‐ENT: An International SDN testbed for cyberinfrastructure in the Pacific Rim
Authors: Ichikawa Kohei , U‐Chupala Pongsakorn , Huang Che , Nakasan Chawanat , Liu Te‐Lung , Chang Jo‐Yu , Ku Li‐Chi , Tsai Whey‐Fone , Haga Jason , Yamanaka Hiroaki , Kawai Eiji , Kido Yoshiyuki , Date Susumu , Shimojo Shinji , Papadopoulos Philip , Tsugawa Mauricio , Collins Matthew , Jeong Kyuho , Figueiredo Renato , Fortes Jose
Published: March 2017

The Pacific Rim Application and Grid Middleware Assembly (PRAGMA) is an international community of researchers that actively collaborate to address problems and challenges of common interest in eScience. The PRAGMA Experimental Network Testbed (PRAGMA‐ENT) was established with the goal of constructing an international software‐defined network (SDN) testbed to offer the necessary networking support to the PRAGMA cyberinfrastructure. PRAGMA‐ENT is isolated, and PRAGMA researchers have complete freedom to access network resources to develop, experiment, and evaluate new ideas without the concerns of interfering with production networks.

In the first phase, PRAGMA‐ENT focused on establishing an international L2 backbone. With support from the Florida Lambda Rail, Internet2, PacificWave, Japan Gigabit Network, and TaiWan Advanced Research and Education Network, PRAGMA‐ENT backbone connects openflow‐enabled switches at University of Florida, University of California, San Diego, Nara Institute of Science and Technology (Japan), Osaka University (Japan), National Institute of Advanced Industrial Science and Technology (Japan), and National Applied Research Laboratories (Taiwan).

The second phase of PRAGMA‐ENT consisted of an evaluation of technologies for the control plane that enables multiple experiments (ie, OpenFlow controllers) to coexist. Preliminary experiments with FlowVisor revealed some limitations leading to the development of a new approach, called AutoVFlow.

This paper describes our experience in the establishment of PRAGMA‐ENT backbone (with international L2 links), its current status, and plans for the control plane. Discussion of preliminary application ideas, including optimization of routing control; multipath routing control; extending the backbone using overlay network; and remote visualization are also discussed.
Generation of Aromatic (Dehydro)benzoannulene Dications Stabilized by Platinum Catecholate Complexes
Authors: Tahara Kazukuni , Kozuma Hiroyoshi , Venkatesh Varadhachari , Ryomura Eri , Miyoshi Hirokazu , Nakamachi Keigo , Kishi Ryohei , Takahashi Hideaki , Nakano Masayoshi , Tobe Yoshito
Published: March 2017

A dehydrobenzo[12]annulene attached by three platinum catecholate units is oxidized chemically or electrochemically to generate mono‐, di‐, and trications. Similarly, a platinum catecholate complex with a dibenzo[8]annulene framework also generates mono‐ and dications upon oxidation. On the basis of theoretical and spectroscopic studies with respect to energetic, structural, and magnetic criteria, these dications are deduced to be aromatic, thus demonstrating a new method for stabilizing aromatic dications.
Efficient Electrocatalyst for the Hydrogen Evolution Reaction Derived from Polyoxotungstate/Polypyrrole/Graphene
Authors: Wang Xiao‐Li , Tang Yu‐Jia , Huang Wei , Liu Chun‐Hui , Dong Long‐Zhang , Li Shun‐Li , Lan Ya‐Qian
Published: March 2017

Efficient hydrogen evolution reaction (HER) from water by electrocatalysis using cost‐effective materials is critical to realize the clean hydrogen production. Herein, with controlling the structure and composition of polyoxotungstate/conductive polypyrrole/graphene (PCG) precursor precisely and followed by a temperature‐programmed reaction, we developed a highly active and stable catalyst: NC@WxC/NRGO (NC: nitrogen‐doped porous carbon, NRGO: nitrogen‐doped reduced graphene oxide). The composite presents splendid performance towards HER in acidic media, with a small onset overpotential of 24 mV versus RHE (reversible hydrogen electrode), a low Tafel slope of 58.4 mV dec−1, a low overpotential of 100 mV at 10 mA cm−2, and remarkable long‐term cycle stability. This is one of the highest HER catalysts among the tungsten carbide‐based materials ever reported.
Pd‐Metalated Conjugated Nanoporous Polycarbazoles for Additive‐Free Cyanation of Aryl Halides: Boosting Catalytic Efficiency through Spatial Modulation
Authors: Ding Shunmin , Tian Chengcheng , Zhu Xiang , Abney Carter W. , Tian Ziqi , Chen Bo , Li Meijun , Jiang De‐en , Zhang Ning , Dai Sheng
Published: March 2017

Transition‐metal‐catalyzed cyanation of aryl halides is a common route to benzonitriles, which are integral to many industrial procedures. However, traditional homogeneous catalysts for such processes are expensive and suffer poor recyclability, so a heterogeneous analogue is highly desired. A novel spatial modulation approach has been developed to fabricate a heterogeneous Pd‐metalated nanoporous polymer, which catalyzes the cyanation of aryl halides without need for ligands. The catalyst displays high activity in the synthesis of benzonitriles, including high product yields, excellent stability and recycling, and broad functional‐group tolerance.
Designing Highly Efficient CuI Photosensitizers for Photocatalytic H2 Evolution from Water
Authors: Kim Jaekwan , Whang Dong Ryeol , Park Soo Young
Published: March 2017

A series of CuI photosensitizers was synthesized, characterized, and investigated for photocatalytic H2 evolution from water. A structure–property correlation was established for their catalytic activity and photophysical properties, which was further elaborated by DFT calculations. A new CuI photosensitizer (Cu‐TPAPhen) with triphenylamine‐substituted phenanthroline ligands showed unprecedentedly high turnover numbers of 19 000 when tested in combination with triethylamine as a sacrificial reagent and colloidal Pt as a H2 evolution catalyst. This work paves the way toward cheap metal‐based photosensitizers which can replace noble‐metal complexes in photocatalytic systems.
Analytical multi‐parametric stability boundaries of DC‐DC buck converters under V1 control concept
Authors: El Aroudi A. , Garcia G. , Al Hosani K. , Al Sayari N. , Al‐Numay M.
Published: March 2017

Two main methods for controlling switching converters exist in the literature. The direct one is the voltage mode control, which suffers from some disadvantages such as slow response to load variations and an input voltage‐dependent total loop gain. The current mode control can overcome these problems but at the expense of extra cost and more complex control design. V1 concept is a new promising control technique for designing voltage mode control of buck‐type converters with an optimal response similar to current mode control. In this paper, the dynamics and the stability of buck converters under V1 control are studied. In particular, subharmonic oscillation limits in the parameter space are addressed. First, a closed‐loop state‐space model is derived and then used to formulate an analytical matrix‐form expression for predicting the stability limit of the system. Using this expression, multi‐parametric stability boundaries are obtained. It is shown that the equivalent series inductance of the output capacitor can narrow the stability region. It is also demonstrated that the integral action in the feedback loop of a V1‐controlled buck converter has a negligible effect on the subharmonic oscillation boundary. The theoretical analysis is validated through numerical simulation of the circuit‐level switched model of the system. Copyright © 2017 John Wiley & Sons, Ltd.
Sclerosing polycystic adenosis: A rare tumor misdiagnosed as retention cyst on fine needle aspiration cytology
Authors: Shilpi  , Ahmad Ansari Fuzail , Bahadur Shalini , Katyal Akshi , Narula Aastha , Nargotra Namrata , Singh Sompal
Published: March 2017

Sclerosing polycystic adenosis (SPA) is a rare benign neoplasm of the salivary gland which resembles the fibrocystic disease of the breast clinically as well as morphologically. This entity has varied morphological presentation on fine needle aspiration. Only a few case reports and occasional case series are found in the literature describing its cytology. Here we are presenting a case of SPA in the parotid gland in a 13‐year‐old male patient who presented with a slow growing infra‐auricular mass since one year without any other symptoms. Radiological investigation suggested a possibility of matted level II cervical lymph nodes. Fine needle aspiration of the same showed only crystalloids in a dirty background. Hence, a possibility of retention cyst was given and excision was advised. On histopathological examination, the mass was diagnosed as Sclerosing polycystic adenosis of the parotid gland. Since SPA is a rare entity with diverse morphological features, it is more likely to be misdiagnosed on cytology. Recognition of this benign entity is important since the differential diagnosis includes other more common benign and malignant salivary gland neoplasm particularly mucoepidermoid carcinoma and other tumors with cystic and oncocytic features. Repeat aspiration from multiple sites should be considered in cystic lesions of the salivary gland so that its varied cytological components can be yielded to help with the diagnosis. Diagn. Cytopathol. 2017;45:640–644. © 2017 Wiley Periodicals, Inc.
Sonographic and cytologic differences of NIFTP from infiltrative or invasive encapsulated follicular variant of papillary thyroid carcinoma
Authors: Yang Grace C. H. , Fried Karen O. , Scognamiglio Theresa
Published: March 2017

We reclassified 179 cases of the follicular variant (FV) of papillary thyroid carcinoma (PTC) into 72 (40.2%) noninvasive follicular thyroid neoplasm with papillary‐like nuclear features (NIFTP), 37 (20.7%) encapsulated FVPTC with invasion (EFVPTC), and 70 (39.1%) infiltrative FVPTC (IFVPTC) without a capsule. In the NIFTP group, 5.6% cytology were hypercellular and the remainder low to moderate cellularity. PTC nuclei were absent in 18%, focally present in 37.5%, and diffusely present in 44.4%. In the EFVPTC group, 8.1% cytology were hypercellular and the reminder low to moderate cellularity. PTC nuclei were absent in 24.3%, focally present in 29.7% and diffusely present in 45.9%. In IFVPTC group, 24.3% cytology were hypercellular and the reminder low to moderate cellularity. PTC nuclei were diffusely present in 88.6% and focally present in 11.4%. The ultrasound findings for NIFTP and minimally invasive EFVPTC typically demonstrated a circumscribed oval/round nodule with a hypoechoic rim, and the Doppler was mostly hypervascular. The ultrasound findings for overtly invasive EFVPTC typically showed a round/oval nodule with irregular margins and the Doppler was mostly hypervascular. The ultrasound findings for IFVPTC group showed at least one of the malignant gray‐scale features: markedly hypoechoic, taller‐than‐wide, microcalcifications or blurred margins. The Doppler in this group was mostly avascular. An algorithm is proposed to triage thyroid FNA based on different scenarios of the sampled cells, interpreted in the context of ultrasound features with histology outcomes. Five composite ultrasound‐cytology‐histology figures illustrate NIFTP, IFVPTC, and IFVPTC with intratumoral fibrosis, microfollicular EFVPTC and normofollicular EFVPTC. Diagn. Cytopathol. 2017;45:533–541. © 2017 Wiley Periodicals, Inc.
The relationship between eating psychopathology and obstructive sleep apnea in bariatric surgery candidates: A retrospective study
Authors: Sockalingam Sanjeev , Tehrani Hedieh , Taube‐Schiff Marlene , Van Exan Jessica , Santiago Vincent , Hawa Raed
Published: March 2017

Objective

Obstructive sleep apnea (OSA), eating psychopathology, and major depressive disorder (MDD) are highly prevalent in patients with severe obesity. Our study aimed to identify differences in binge‐eating disorder (BED) prevalence in bariatric surgery candidates with and without OSA.

Methods

In this retrospective study, demographic data, psychiatric diagnoses, OSA diagnosis, binge eating, depressive and quality of life (QOL) symptoms were collected from 1,099 bariatric surgery candidates from a Canadian setting. Analysis of variance was used to identify differences in psychopathology and QOL between groups with OSA and BED, BED alone, OSA alone or neither BED or OSA.

Results

Study participants’ mean body mass index was 49.3 kg/m2 and 52.6% had a diagnosis of OSA. Patients with OSA were significantly more likely to have a diagnosis of past BED (χ2 = 6.848, p = .009) and current MDD (χ2 = 5.165, p = .023). Binge‐eating (p < .001) and depressive symptoms (p < .001) were significantly higher in patients with co‐morbid BED and OSA compared to patients with OSA alone or patients with no diagnosis of BED or OSA. Patients with co‐morbid BED and OSA only had significantly lower physical (p < .001) and mental QOL (p = .007) compared to patients with no diagnosis of BED or OSA.

Discussion

Our findings suggest that patients with a history of BED should be reassessed for OSA. Research is needed to examine whether BED may predispose individuals to developing obesity and OSA.
The partial dopamine D2 receptor agonist aripiprazole is associated with weight gain in adolescent anorexia nervosa
Authors: Frank Guido K. W. , Shott Megan E. , Hagman Jennifer O. , Schiel Marissa A. , DeGuzman Marisa C. , Rossi Brogan
Published: March 2017

Objective

Finding medication to support treatment of anorexia nervosa has been difficult. Neuroscience‐based approaches may help in this effort. Recent brain imaging studies in adults and adolescents with anorexia nervosa suggest that dopamine‐related reward circuits are hypersensitive and could provide a treatment target.

Methods

Here, we present a retrospective chart review of 106 adolescents with anorexia nervosa some of whom were treated with the dopamine D2 receptor partial agonist aripiprazole during treatment in a specialized eating disorder program.

Results

The results show that aripiprazole treatment was associated with greater increase in body mass index (BMI) during treatment.

Discussion

The use of dopamine receptor agonists may support treatment success in anorexia nervosa and should be further investigated.
Does thinning‐induced gap size result in altered soil microbial community in pine plantation in eastern Tibetan Plateau?
Authors: Yang Bing , Pang Xueyong , Hu Bin , Bao Weikai , Tian Guanglong
Published: March 2017

Although the effects of gap formation resulting from thinning on microclimate, plant generation and understory plant community have been well documented, the impact of thinning on soil microbial community and related ecological functions of forests particularly in subalpine coniferous region is largely unknown. Here, the effects of thinning on soil microbial abundance and community structure using phospholipid fatty acid (PLFA) in pine plantations were investigated 6 years after thinning. The experimental treatments consisted of two distinct‐sized gaps (30 m2 or 80 m2 in size) resulting from thinning, with closed canopy (free of thinning) as control. Soil temperature as well as the biomass of actinomycete and unspecific bacteria was sensitive to gap formation, but all these variables were only responsive to medium gap. Nonmetric multidimensional scaling confirmed that soil microbial community was responsive to gap size. In addition, gap size exerted contrasting effect on bacteria‐feeding nematode and fungi‐feeding nematodes. In conclusion, thinning‐induced gap size would affect soil microbial community through changing soil temperature or the abundance of fungi‐feeding nematodes.
Time vs. distance: Alternate metrics of animal resource selection provide opposing inference
Authors: Serrouya Robert , Kellner Amanda , Pavan Gary , Lewis Doug W. , DeMars Craig A. , McLellan Bruce N.
Published: March 2017

Quantifying resource use or selection by valued species on a human‐altered landscape is important for wise conservation action. Here, we contrast metrics of resource selection based on Global Positioning System (GPS) telemetry, which indexes time spent in various habitats, with tracking in snow, which measures distance travelled. When animals move at different speeds within different habitats, the two methods can produce different results. The study was conducted in winter on endangered mountain caribou (Rangifer tarandus caribou) in a landscape fragmented by forestry roads and cutblocks. From 2001 to 2009, 25 caribou were monitored with GPS collars obtaining locations every two to six hours, and compared to 63 caribou trails followed in snow in the same study area and time period. Logistic regression was used to estimate selection for both metrics, with the same definition of use and availability employed. Forest age, tree species, edge distances, and road densities were the covariates of interest. For most covariates, the two metrics produced similar results that agreed with the literature: selection for primary forest stands that represent forage patches. Both metrics indicated selection for habitat edges that potentially enhance foraging. The distance metric (snow trailing) indicated strong selection for forestry roads (42% more than available), whereas GPS locations suggested an avoidance of roads (33% less than available). The GPS analysis was in agreement with the vast majority of work published on woodland caribou, whereas the distance metric suggests some of the first evidence of selection for anthropogenic linear features. Our results highlight a potential bias against detecting selection for habitat features used for movement when using long fix intervals (>2 h) that typify most GPS studies. Avoidance of linear features should be carefully examined and designs considered to asses this bias. Finally, the selection of roads by caribou exacerbates an already desperate situation by creating a potential trap because roads are also preferred by some predators.
ACE inhibitor‐associated intestinal angioedema in orthotopic heart transplantation
Authors: Srinivasan Dushyanth , Strohbehn Garth W. , Cascino Thomas
Published: March 2017

Angiotensin‐converting enzyme inhibitor induced angioedema commonly involves the head and neck area. We report a case of angiotensin‐converting enzyme inhibitor induced intestinal angioedema in a heart transplant recipient on mTOR immunosuppression. A 36‐year‐old Caucasian woman with history of heart transplantation on sirolimus, tacrolimus and prednisone presented to the Emergency Department with abdominal pain, one day following lisinopril initiation. A computer tomography scan demonstrated diffuse bowel wall thickening consistent with pancolitis and edema. She was subsequently diagnosed with angiotensin‐converting enzyme inhibitor induced angioedema. Patients on mTOR immunosuppression are at higher risk for this potentially life‐threatening side effect. Knowledge of this interaction is critical for providers prescribing mTOR agents.
Lithium Quinolyl‐Amidinates Efficiently Promoting Ring‐Opening Polymerization of ε‐Caprolactone: Synthesis and 7Li NMR Spectroscopic Studies
Authors: Rajendran Natesan Mannangatti , Xi Yanxia , Zhang Wenjuan , Sun Yang , Sun Wen‐Hua
Published: March 2017

Lithium complexes (Li1–Li5) of tridentate quinolyl‐amidinate scaffolds were successfully synthesized in high yields and characterized by 1H NMR spectroscopy and multinuclear solution 7Li NMR spectroscopy. The molecular structures of representative complexes Li2 and Li3 were established by single‐crystal X‐ray diffraction analysis, indicating two four‐coordinate lithium atoms connected through two amidinate units. Interestingly, one Li atom is coordinated exclusively by the four N atoms of the quinolyl‐amidinate moieties, whereas the other Li atom is coordinated by the amino N atoms of the aminoquinolyl moieties, as well as the N atoms of the aniline moieties. These complexes were found to be highly active towards the ring‐opening polymerization of ε‐caprolactone, in both the absence and presence of benzyl alcohol as a co‐initiator. The mechanistic studies associated with these polymerizations were performed by 1H NMR spectroscopy and 7Li NMR spectroscopy.
Design of flavonoid microparticles with channel forming properties to improve oxidative stability of sunflower oil
Authors: Morelo Guibeth , Márquez‐Ruiz Gloria , Holgado Francisca , Giménez Begoña , Robert Paz
Published: March 2017

Quercetin (Q) and epicatechin (E) microparticles were designed using an oil‐insoluble polymer (inulin [In]) as encapsulating agent and with or without an oil‐soluble polymer (soy protein isolate [SPI]) by spray‐drying. Encapsulation efficiencies were significantly higher for the E systems than for Q systems, suggesting that the spatial arrangement may affect the hydroxyl groups availability to form hydrogen bonds. The microencapsulated flavonoids were added to sunflower oil (SO) in order to evaluate its oxidative stability. The induction period (IP) of SO, determined in Rancimat at 60°C, significantly increased when Q‐microparticles with or without SPI were added, showing those with SPI the highest IP value. In the case of E systems, the IP of SO increased only when E–In microparticles with SPI were added. These results suggest that SPI may favor the diffusion of flavonoids to the lipid medium by the formation of channels into the microparticles. The channels formation was observed for Q–In–SPI and E–In–SPI by a confocal laser scanning microscopy study. Additional oxidation studies under conditions of lower oxygen availability resulted in overall more retarded oxidation and no clear effect of SPI incorporation was observed.

Practical application: The results show that it is possible to design flavonoid microparticles with antioxidant activity in bulk oils. The inclusion of a lipid‐soluble polymer such as soy protein isolate in the microparticles favors the flavonoid release from the microparticles to bulk oil by channel formation.

Epicatechin (E) and quercetin (Q) microparticles designed with inulin (IN, encapsulating agent) and soy protein isolate (SPI, channelizing agent) are incorporated to sunflower oil (SO). The channels formation is observed for Q–In–SPI and E–In–SPI by confocal laser scanning microscopy. The induction period (IP) of SO (Rancimat at 60°C) significantly increases when Q‐microparticles with or without SPI are added, showing those with SPI the highest IP value. Regarding E systems, the IP of SO increases only when E–In microparticles with SPI are added. No clear effect of SPI incorporation is observed in additional oxidation studies under conditions of lower oxygen availability.
Building 1,2,4‐Thiadiazole: Ten Years of Progress
Authors: Frija Luís M. T. , Pombeiro Armando J. L. , Kopylovich Maximilian N.
Published: March 2017

Thiadiazoles are among the privileged pharmacological building blocks due to their unique chemical properties for diverse biological and clinical applications. 1,2,4‐Thiadiazole derivatives have recently attained a therapeutic and economic importance that they did not possess a few years ago, thus leading to growing interest in this class of heterocycles. Moreover, the importance of such molecules is not restricted to medicinal chemistry; they also perform well as N,S ligands in coordination chemistry or as important intermediates for fine‐chemicals synthesis. In this context, this review systematizes the main advances in the synthesis of 1,2,4‐thiadiazole‐based compounds in the last ten years and discloses some relevant applications of these compounds during that period.
Silicon Nitride Capacitive Chemical Sensor for Phosphate Ion Detection Based on Copper Phthalocyanine – Acrylate‐polymer
Authors: Barhoumi Lassaad , Baraket Abdoullatif , Nooredeen Naglaa Mohammed , Ali Mounir Ben , Abbas Mohammed Nooredeen , Bausells Joan , Errachid Abdelhamid
Published: March 2017

In this work, we report the development of a highly sensitive capacitance chemical sensor based on a copper C,C,C,C‐tetra‐carboxylic phthalocyanine‐acrylate polymer adduct (Cu(II)TCPc‐PAA) for phosphate ions detection. A capacitance silicon nitride substrate based Al−Cu/Si‐p/SiO2/Si3N4 structure was used as transducer. These materials have provided good stability of electrochemical measurements. The functionalized silicon‐based transducers with a Cu(II)Pc‐PAA membrane were characterized by using Mott‐Schottky technique measurements at different frequency ranges and for different phosphate concentrations. The morphological surface of the Cu(II)Pc‐PAA modified silicon‐nitride based transducer was characterized by contact angle measurements and atomic force microscopy. The pH effect was also investigated by the Mott‐Schottcky technique for different Tris‐HCl buffer solutions. The sensitivity of silicon nitride was studied at different pH of Tris‐HCl buffer solutions. This pH test has provided a sensitivity value of 51 mV/decade. The developed chemical sensor showed a good performance for phosphate ions detection within the range of 10−10 to 10−5 M with a Nernstian sensitivity of 27.7 mV/decade. The limit of detection of phosphate ions was determined at 1 nM. This chemical sensor was highly specific for phosphate ions when compared to other interfering ions as chloride, sulfate, carbonate and perchlorate. The present capacitive chemical sensor is thus very promising for sensitive and rapid detection of phosphate in environmental applications.
Molecular glycopathology by capillary electrophoresis: Analysis of the N‐glycome of formalin‐fixed paraffin‐embedded mouse tissue samples
Authors: Donczo Boglarka , Szarka Mate , Tovari Jozsef , Ostoros Gyorgyi , Csanky Eszter , Guttman Andras
Published: March 2017

Capillary electrophoresis with laser‐induced fluorescence (CE‐LIF) detection was used to analyze endoglycosidase released and fluorophore‐labeled N‐glycans from formalin‐fixed paraffin‐embedded (FFPE) mouse tissue samples of lung, brain, heart, spleen, liver, kidney and intestine. The FFPE samples were first deparaffinized followed by solubilization and glycoprotein retrieval. PNGase F mediated release of the N‐linked oligosaccharides was followed by labeling with aminopyrene trisulfonate. After CE‐LIF glycoprofiling of the FFPE mouse tissues, the N‐glycan pool of the lung specimen was subject to further investigation by exoglycosidase array based carbohydrate sequencing. Structural assignment of the oligosaccharides was accomplished by the help of the GUcal software and the associated database, based on the mobility shifts after treatments with the corresponding exoglycosidase reaction mixtures. Sixteen major N‐linked carbohydrate structures were sequenced from the mouse lung FFPE tissue glycome and identified, as high mannose (3) neutral biantennary (3) sialylated monoantennary (1) and sialylated bianennary (9) oligosaccharides. Two of these latter ones also possessed alpha(1‐3) linked galactose residues.
Forecasting the consumption of gasoline in transport sector in pakistan based on ARIMA model
Authors: Waheed Bhutto Abdul , Ahmed Bazmi Aqeel , Qureshi Khadija , Harijan Khanji , Karim Sadia , Shakil Ahmad Muhammad
Published: March 2017

An important part of renewable energy strategy of any country is to find suitable transportation fuels to substitute for gasoline and diesel oil. Ethanol has been widely adopted as a substitute for gasoline and diesel oil. The quantity of ethanol required as renewable transport fuel is related to nature of gasoline and diesel demand. Based on data for 1991–2014, this study used autoregressive integrated moving average (ARIMA) method to estimate the consumption of gasoline in transportation sector in Pakistan from 2015 to 2025. The model results fit well with historical data showing high degree of accuracy. Study provides useful information for designing policy in favor of substituting gasoline with ethanol. Additionally, forecasted results provide useful support for designing an appropriate infrastructure and investment plan with reference to both gasoline and E10 in future. This study also provides a drive for existing refineries to focus on upgrading production configurations in order to increase the share of gasoline in their product‐mix. © 2017 American Institute of Chemical Engineers Environ Prog, 36: 1490–1497, 2017
Recycling of starch processing industrial wastewater as a sole nutrient source for the bioflocculant production
Authors: Joshi Nidhi , Naresh Dholakiya Riddhi , Anil Kumar Madhava , Mody Kalpana H.
Published: March 2017

Klebsiella pneumoniae strain NJ7 was isolated and screened for the production of bioflocculant and used for the flocculation of starch processing industrial wastewater (SPIW). The bioflocculant had the ability to reduce 41% chemical oxygen demand and 90% turbidity, from the SPIW. The strain is capable of utilizing the bioflocculated nutrient rich SPIW as a sole source for the bioflocculant production with doubled yield as compared to its conventional production medium. The parameters influencing bioflocculant production were optimized using Taguchi's orthogonal array (OA) experiments which suggested that 85.79% flocculation and 111.67 (mg/100 mL) bioflocculant yield could be achieved when 80% of SPIW inoculated with K. pneumoniae strain NJ7 at 30°C for 24 h at 120 rpm. This is the first report on bioflocculant production by K. pneumoniae using wastewater, without any additives and its statistical optimization (Taguchi's OA). The concept of statistical optimization and the use of wastewater lead to bioflocculant production cost effective. © 2017 American Institute of Chemical Engineers Environ Prog, 36: 1458–1465, 2017
Collapse risk of controlled rocking steel braced frames with different post‐tensioning and energy dissipation designs
Authors: Steele Taylor C. , Wiebe Lydell D. A.
Published: March 2017

Controlled rocking steel braced frames (CRSBFs) are low‐damage self‐centring lateral force resisting systems. Previous studies have shown that designing the energy dissipation (ED) and post‐tensioning (PT) in CRSBFs using a response modification factor of R=8 can prevent collapse of structures during earthquakes beyond the design level. However, designers have unique control over the hysteretic behaviour of the system, even after the response modification factor is selected. Additionally, recent studies have suggested that CRSBFs could also be designed using R>8 while still satisfying performance limits. This paper examines how the response modification factor and the design of the ED and PT influence the collapse performance of CRSBFs with three and six storeys where collapse occurs because of over‐rotation of the base rocking joint. In addition, the influence of using an additional rocking joint above the base to mitigate higher‐mode forces is evaluated for a 12‐storey frame. A total of 18 different designs are considered for the three buildings using different ED and PT design parameters, including different response modification factors. A suite of 44 ground motions is scaled until at least 50% of the records cause collapse, and fragility curves are generated using the truncated incremental dynamic analysis curves. The results from two different assessment methodologies show that the parameters selected have a marked influence on the collapse performance of a CRSBF. Nevertheless, even CRSBFs designed using R>8 or without supplemental ED can have acceptably low probabilities of collapse, provided that the frame members are designed to remain elastic. Copyright © 2017 John Wiley & Sons, Ltd.