bluuebunny/crossref_metadata_2025_split huggingface dataset:
Chemical Composition and Bioactivities of Essential Oil from Leaves of Syzygium cumini (L.) Skeels Native to Punjab, Pakistan
Authors: Hanif Muhammad Usman , Hussain Abdullah Ijaz , Aslam Nosheen , Kamal Ghulam Mustafa , Chatha Shahzad Ali Shahid , Shahida Shabnam , Khalid Muhammad , Hussain Riaz 
Published: May 2020

AbstractHerbal medicines are widely used for the treatment of different types of diseases like skin and throat infections and other diseases in developing countries. Syzygium cumini (L.) Skeels fruit, leaves and bark were used for the remedies of different diseases anciently. The aim of the present study was to evaluate the chemical profile of Syzygium cumini leaves essential oil (EO) from Punjab, Pakistan. The essential oil was isolated using hydrodistillation technique and analyzed by gas chromatography (GC) and gas chromatography‐mass spectrometry (GC/MS). Free radical scavenging capacity and antioxidant activity were assessed by using DPPH radical scavenging ability, inhibition of linoleic acid peroxidation, bleaching of β‐carotene in linoleic acid system and reducing power assays. Antimicrobial potential was assessed by disc diffusion assay and measurement of minimum inhibitory concentration (MIC) using resazurin microtiter‐plate assay. The anti‐heme biocrystallization activity of EO was also assessed. The major components (>3%) found in Syzygium cumini leaves EO were β‐farnesene (3.42 %), caryophyllenol (3.46 %), terpinen‐4‐ol (3.61 %), β‐myrcene (3.90 %), γ‐cadinene (4.09 %), fenchol (4.22 %), cis‐β‐ocimene (4.40 %) and 5‐methyl‐1,3,6‐heptatriene (4.90 %). Excellent antioxidant, antimicrobial and weak antimalarial potential was observed. It can be concluded that Syzygium cumini leaves EO has potential application for food and pharmaceutical industries.
Bacterial Cell Display as a Robust and Versatile Platform for Engineering Low‐Affinity Ligands and Enzymes
Authors: Csibra Eszter , Renders Marleen , Pinheiro Vitor B. 
Published: May 2020

AbstractDirected evolution has been remarkably successful at expanding the chemical and functional boundaries of biology. That progress is heavily dependent on the robustness and flexibility of the available selection platforms, given the significant cost to (re)develop a given platform to target a new desired function. Bacterial cell display has a significant track record as a viable strategy for the engineering of mesophilic enzymes, as enzyme activity can be probed directly and free from interference from the cellular milieu, but its adoption has lagged behind other display‐based methods. Herein, we report the development of SNAP as a quantitative reporter for bacterial cell display, which enables fast troubleshooting and the systematic development of the display‐based selection platform, thus improving its robustness. In addition, we demonstrate that even weak interactions between displayed proteins and nucleic acids can be harnessed for the specific labelling of bacterial cells, allowing functional characterisation of DNA binding proteins and enzymes, thus making it a highly flexible platform for these biochemical functions. Together, this establishes bacterial display as a robust and flexible platform, ideally suited for the systematic engineering of ligands and enzymes needed for XNA molecular biology.
Mechanism of Palladium‐Catalyzed Spiroannulation of Naphthols with Alkynes: A Density Functional Theory Study
Authors: Luo Xiaoling , Zhong Kangbao , Lan Yu 
Published: May 2020

AbstractPd‐catalyzed spiroannulation of bromophenylnaphthalenols with acetylenes to achieve asymmetric dearomatization is a powerful way to construct chiral spiro‐compounds. DFT calculations with the M06 functional have been performed to reveal the mechanism and enantioselectivity of this reaction. After reversible oxidative addition of aryl bromide to Pd(0), acetylene insertion into the Pd−C(aryl) bond is considered to be the rate‐ and enantioselectivity determining step. Subsequent deprotonation and reductive elimination then give the spiroannulation product. The overlay and noncovalent interaction analysis of the critical transition states were used to reveal the origin of the enantioselectivity for this reaction. We found that the axial chirality of the naphthol moiety affects the relative free energies of the corresponding transition states, whereas the enantioselectivity is controlled by the steric repulsion between the naphthol moiety and the ligand.
Polystyrene‐Supported PPh3 in Monolithic Porous Material: Effect of Cross‐Linking Degree on Coordination Mode and Catalytic Activity in Pd‐Catalyzed C−C Cross‐Coupling of Aryl Chlorides
Authors: Matsumoto Hikaru , Hoshino Yu , Iwai Tomohiro , Sawamura Masaya , Miura Yoshiko 
Published: May 2020

AbstractHybridization of porous synthetic polymer and sophisticated ligands play an important role in transition‐metal catalysis for chemical transformations at laboratory and industrial levels. A monolithic porous polymer, which is a single piece with continuous macropores, is desired for high permeability, fast mass transfer properties, high stability, and easy modification. Herein, we first develop a monolithic porous polystyrene containing three‐fold cross‐linked PPh3 (M‐PS‐TPP) for transition‐metal catalysis. The monolithic and macroporous structure of M‐PS‐TPP was fabricated via polymerization‐induced phase separation using porogenic solvent. Moreover, the M‐PS‐TPP was synthesized using different feed ratios of divinylbenzene (DVB) for site‐isolation and mono‐P‐ligating behavior of PPh3. 31P CP/MAS NMR analysis revealed that the different selectivity of M‐PS‐TPPs was obtained in formation of mono‐P‐ligation toward PdII. The macroporous properties and controlled mono‐P‐ligating behavior of M‐PS‐TPP facilitated the challenging Pd‐catalyzed Suzuki‐Miyaura cross‐coupling reaction of chloroarenes.
Determining the Efficiency of Photoelectrode Materials by Coupling Cavity‐Microelectrode Tips and Scanning Electrochemical Microscopy
Authors: Visibile Alberto , Baran Tomasz , Rondinini Sandra , Minguzzi Alessandro , Vertova Alberto 
Published: May 2020

AbstractPhotoelectrochemical water splitting (PEC‐WS) is a promising route to obtain hydrogen (and oxygen) from sunlight and water. However, too many semiconductors show poor stability, due to photodegradation phenomena in aqueous solutions, thus loosing efficiency under operative conditions. Aim of this paper is to introduce a simple and fast method for screening different semiconductor materials and identify their efficiency in H2 (or O2) production with respect to photocorrosion. This method could be used with any finely dispersed semiconductor (powder) for a fast, preliminary evaluation of the material's behaviour without interferences from the supporting material (i. e. FTO) or any binder. The method is based on the combination of scanning electrochemical microscopy (SECM) in the tip generation/substrate collection (TG/SC) mode and of cavity microelectrodes as SECM tips. Here, we show results obtained on three powder materials, namely core‐shell CuI/CuO, CuI and TiO2.
Pharmacological Profile and Molecular Modeling of Cyclic Opioid Analogues Incorporating Various Phenylalanine Derivatives
Authors: Adamska‐Bartłomiejczyk Anna , Lipiński Piotr F. J. , Piekielna‐Ciesielska Justyna , Kluczyk Alicja , Janecka Anna 
Published: May 2020

AbstractPeptide‐based agonists of the μ opioid receptor (μOR) are promising therapeutic candidates for pain relief with reduced side effects compared to morphine. A deep understanding of μOR–ligand interactions is necessary for future design of peptide‐based opioid analgesics. To explore the requirements of the μOR binding pocket, eight new analogues of our cyclic peptide Tyr‐c[d‐Lys−Phe−Phe−Asp]NH2 displaying high μOR affinity were synthesized, in which Phe in either the third or fourth position was replaced by various derivatives of this amino acid (β3‐Phe, homoPhe, β3‐homoPhe and PhGly). The aim of this research was to examine the structural effects of such modifications on the bioactivity, and both experimental and theoretical methods were used. The binding of the cyclic analogues to all three OR types (μ, δ, κ) was assessed by radioligand competitive binding assay, and their functional activity was determined in a calcium mobilization assay. In order to provide structural hypotheses explaining the obtained experimental affinities, the complexes of the cyclic peptides with μOR were subjected to molecular modeling.
Estimation of the carrier frequency of fumarate hydratase alterations and implications for kidney cancer risk in hereditary leiomyomatosis and renal cancer
Authors: Shuch Brian , Li Shantao , Risch Harvey , Bindra Ranjit S. , McGillivray Patrick D. , Gerstein Mark 
Published: May 2020

BackgroundHereditary leiomyomatosis and renal cancer (HLRCC) is a cancer syndrome associated with a germline mutation in fumarate hydratase (FH). The syndrome is associated with cutaneous and uterine leiomyomas, and some patients develop a lethal form of kidney cancer. This study provides estimates for the FH carrier frequency and kidney cancer penetrance.MethodsData sets containing sequencing data for the FH gene were used: the 1000 Genomes Project (1000GP) and the Exome Aggregation Consortium (ExAC). Alterations in the FH gene were characterized on the basis of different variant risk tiers: 1) ClinVar annotated variants, 2) loss‐of‐function alterations, and 3) highly impactful missense alterations. The cumulative incidence of FH alterations overall and by different world populations was evaluated in 1000GP and ExAC. A lifetime penetrance of HLRCC kidney cancer risk was generated with 3 estimates of the annual incidence.ResultsThe overall allele frequencies of tier 1 to 3 FH alterations in the ExAC and 1000GP data sets were 2.54 × 10–3 (1 in 393) and 1.20 × 10–3 (1 in 835), respectively. There were differences in the allele frequencies of FH alterations between world populations. Based on various estimates of the percentage of kidney cancers with FH alterations, the lifetime kidney cancer penetrance for carrier estimate 3 in ExAC was 1.7% to 5.8%.ConclusionsFH alterations are common and are carried by approximately 1 in 1000 individuals according to the more conservative estimates. The lifetime kidney cancer penetrance appears lower than previously estimated. Although databases are not population cohorts, they provide a useful quantitative estimate of rare variants with low penetrance.
Morbidity burden in survivors of multiple myeloma who underwent autologous transplantation: A Bone Marrow Transplantation Survivor Study
Authors: Arora Mukta , Chen Yanjun , Hageman Lindsey , Wu Jessica , Landier Wendy , Francisco Liton , Kung Michelle , Ness Emily , Bosworth Alysia , Pamukcuoglu Merve , Weisdorf Daniel J. , Forman Stephen J. , Armenian Saro H. , Bhatia Smita 
Published: May 2020

BackgroundAutologous blood or bone marrow transplantation (aBMT) is considered the standard of care for patients with multiple myeloma (MM). Significantly improved survival necessitates an understanding of the morbidity burden borne by the growing survivor population.MethodsThe authors evaluated severe and/or life‐threatening chronic health conditions (CHCs) and subsequent neoplasms (SNs) in patients with MM who were treated with aBMT using the Bone Marrow Transplant Survivor Study. A total of 630 study participants had undergone aBMT for MM at 1 of 3 BMT centers, had survived ≥2 years after aBMT, and were aged ≥18 years at the time of survey completion. Survivors of aBMT identified 289 nearest‐age siblings to constitute an unaffected comparison group. Scoring of CHCs was based on version 5 of the National Cancer Institute Common Terminology Criteria for Adverse Events to determine severity (with grade 3 indicating serious and grade 4 indicating life‐threatening).ResultsThe 10‐year cumulative incidence of any grade 3 to 4 CHC among survivors of aBMT was 57.6 ± 3.2%. Survivors of MM were found to be at 40% higher odds of developing grade 3 to 4 CHCs when compared with siblings (95% confidence interval [95% CI], 1.0‐1.9). Among SNs, 96% were solid tumors, yielding a 10‐year cumulative incidence of 13.6% ± 2.5%. Pre‐aBMT exposure to cyclophosphamide (hazard ratio [HR], 3.5; 95% CI, 1.5‐8.1) and immunomodulatory drugs (HR, 3.9; 95% CI, 1.5‐10.1) were associated with an increased risk of solid tumors. Melanoma (10‐year cumulative incidence: 3.3% ± 1.2%) and squamous cell carcinoma (10‐year cumulative incidence: 5.1% ± 1.8%), were the most common SNs. Pre‐aBMT exposure to cyclophosphamide (HR, 6.02; 95% CI, 1.4‐26.1) and immunomodulatory drugs (HR, 7.9; 95% CI, 0.9‐68.5) was associated with an increased risk of melanoma.ConclusionsThe 10‐year cumulative incidence of severe and/or life‐threatening CHCs was found to approach 60% in long‐term survivors of MM, with solid SNs constituting a large morbidity burden. The current study has provided evidence supporting the close monitoring of survivors to manage morbidity.
Sex differences in c‐Fos and EGR‐1/Zif268 activity maps of rat sacral spinal cord following cystometry‐induced micturition
Authors: Wiedmann Nicole M. , Wong Agnes W. , Keast Janet R. , Osborne Peregrine B. 
Published: May 2020

AbstractStorage and voiding of urine from the lower urinary tract (LUT) must be timed precisely to occur in appropriate behavioral contexts. A major part of the CNS circuit that coordinates this activity is found in the lumbosacral spinal cord. Immediate early gene (IEG) activity mapping has been widely used to investigate the lumbosacral LUT‐related circuit, but most reports focus on the effects of noxious stimulation in anesthetized female rats. Here we use c‐Fos and EGR‐1 (Zif268) activity mapping of lumbosacral spinal cord to investigate cystometry‐induced micturition in awake female and male rats. In females, after cystometry c‐Fos neurons in spinal cord segments L5–S2 were concentrated in the sacral parasympathetic nucleus (SPN), dorsal horn laminae II–IV, and dorsal commissural nucleus (SDCom). Comparisons of cystometry and control groups in male and female revealed sex differences. Activity mapping suggested dorsal horn laminae II–IV was activated in females but showed net inhibition in males. However, inhibition in male rats was not detected by EGR‐1 activity mapping, which showed low coexpression with c‐Fos. A class of catecholamine neurons in SPN and SDCom neurons were also more strongly activated by micturition in females. In both sexes, most c‐Fos neurons were identified as excitatory by their absence of Pax2 expression. In conclusion, IEG mapping in awake male and female rats has extended our understanding of the functional molecular anatomy of the LUT‐related circuit in spinal cord. Using this approach, we have identified sex differences that were not detected by previous studies in anesthetized rats.
Application of patient‐specific simulation workflow for obstructive sleep apnea diagnosis and treatment with a mandibular advancement device
Authors: Pugachev Alexander , Arnold Marleen , Burgmann Sebastian , Janoske Uwe , Bicsák Ákos , Abel Dietmar , Linssen Johannes , Bonitz Lars 
Published: May 2020

AbstractA computational fluid dynamics simulation workflow was developed to analyze the upper airway of patients with obstructive sleep apnea, which is a potentially serious sleep‐related breathing disorder. A single characteristic parameter was introduced to assess the severity of sleep apnea on the basis of the numerical results. Additionally, a fluid‐structure interaction simulation was applied to study in detail the behavior of compliant pharyngeal walls. An experimental setup was designed to validate the patient‐specific upper airway modeling. The suitability of the characteristic parameter was demonstrated in a retrospective analysis of radiological and clinical data of 58 patients as well as a prospective analysis of 22 patients. The simulation workflow was successfully used as part of an ongoing clinical investigation to predict the outcome of the obstructive sleep apnea treatment with a mandibular advancement device. The simulation results provided essential information about the critical region in the pharynx for the selection of an appropriate treatment and readily demonstrated the effect of mandibular protrusion on the air flow in the upper airway.
Change of Quadrupole Moment upon Excitation and Symmetry Breaking in Multibranched Donor‐Acceptor Dyes
Authors: Szakács Zoltán , Tasior Mariusz , Gryko Daniel T. , Vauthey Eric 
Published: May 2020

AbstractUpon photoexcitation, a majority of quadrupolar dyes, developed for large two‐photon absorption, undergo excited‐state symmetry breaking (ES‐SB) and behave as dipolar molecules. We investigate how the change of quadrupole moment upon S1←S0 excitation, ΔQ, influences the propensity of a dye to undergo ES‐SB using a series of molecules with a A‐π‐D‐π‐A motif where D is the exceptionally electron‐rich pyrrolo[3,2‐b]pyrrole and A are accepting groups. Tuning of ΔQ is achieved by appending a secondary acceptor group, A’, on both sides of the D core and ES‐SB is monitored using a combination of time‐resolved IR and broadband fluorescence spectroscopy. The results reveal a clear correlation between ΔQ and the tendency to undergo ES‐SB. When A is a stronger acceptor than A’, ES‐SB occurs already in non‐dipolar but quadrupolar solvents. When A and A’ are identical, ES‐SB is only partial even in highly dipolar solvents. When A is a weaker acceptor than A’, the orientation of ΔQ changes, ES‐SB is observed in dipolar solvents only and involves major redistribution of the excitation over the D‐π‐A and D‐A’ branches of the dye.
What is the relationship between fear of self, self‐ambivalence, and obsessive–compulsive symptomatology? A systematic literature review
Authors: Godwin Tanya L. , Godwin Hayward J. , Simonds Laura M. 
Published: May 2020

AbstractObsessive–compulsive disorder (OCD) is one of the most debilitating health conditions in the world. There has been a vast amount of research into factors that increase the likelihood of developing OCD, and there are several explanatory models. Current cognitive models of OCD can be split into appraisal‐based and self‐doubt models. To date, cognitive–behavioural therapy for OCD (grounded in appraisal‐based models) is the recommended treatment approach, and research into the importance of self‐doubt beliefs has been somewhat neglected. This paper therefore aims to consolidate current research, utilizing a systematic review approach, to establish the relationship between fear of self, self‐ambivalence, and obsessive–compulsive symptomatology. A systematic search was conducted based on inclusion criteria identified for this review. Papers were then individually appraised for quality and key data extracted from each paper. A total of 11 studies were included in the final sample. Fear of self and self‐ambivalence were both consistently found to be significant predictors of obsessive–compulsive symptomatology. In particular, research suggests that there is a strong link between self‐doubt beliefs and obsessions and obsessional beliefs related to OCD. Limitations of the review and suggestions for future research are made and applications to clinical practice discussed.
An Efficient Electrochromic Supercapacitor Based on Solution‐Processable Nanoporous Poly{tris[4‐(3,4‐ethylenedioxythiophene)phenyl]amine}
Authors: Lv Yaokang , Yang Xing , Du Weishi , Ma Peihua , Wang Hu , Bonnefont Antoine , Wright Dominic S. , Ruhlmann Laurent , Zhang Cheng 
Published: May 2020

AbstractA new green synthetic route to tris[4‐(3,4‐ethylenedioxythiophene)phenyl]amine (TEPA) monomer has been developed and the molecular structure of TEPA has been determined by using single‐crystal XRD. Solution‐processable nanoporous poly{tris[4‐(3,4‐ethylenedioxythiophene)phenyl]amine} (PTEPA) is prepared by a chemical oxidative polymerization in a microemulsion. Based on the distorted structure of TEPA in the solid state, it is proposed that dendritic PTEPA has a distorted 3 D conformation with multiple twisted channels and pores that are narrowed and blocked by bifurcation and distortion of PTEPA, which is consistent with the observed hierarchical pore structure. As a cathode material, PTEPA exhibits a discharge capacity of 89.5 mAh g−1 in the initial cycle with a highly sloping two‐stage discharge curve and relatively stable cycling performance. Beyond its excellent energy storage properties, PTEPA also shows relatively good electrochromic performance. Furthermore, an efficient all‐solid‐state electrochromic supercapacitor (ECSC) with good electrochromic performance and high energy storage capacity (13.3 mF cm−2) is assembled from PTEPA and nanoporous graphene films. During charge–discharge processes, the color of the ECSC changes between yellow‐green and steel blue. Thus, the energy storage level of the ECSC can be monitored by the corresponding color changes. The fabricated ECSC may have practical applications, for example, in self‐powered electrochromic smart windows.
Kinetics of Secondary Reactions Affecting the Organosolv Lignin Structure
Authors: Meyer James R. , Li Huiyong , Zhang Jialiang , Foston Marcus B. 
Published: May 2020

AbstractMany valorization approaches for lignin rely on its organic solvent (organosolv) extraction. However, the severity of the extraction conditions required to obtain high lignin extraction generally results in low‐quality lignin for downstream processing. To better understand the secondary reaction pathways and kinetics related to molecular alterations that result from organosolv extraction under extreme conditions, extractions were conducted at temperatures of 150, 180, and 210 °C. Lignin was collected at residence times between 0.25 and 18 h and analyzed by NMR techniques to quantify the concentrations of key chemical moieties that appear or disappear upon reactions of lignin molecules during and after their fractionation from biomass. The kinetics of chemical moiety evolution was modeled as processes in‐series. In these models, pseudo first‐order kinetics were used to describe the change in concentration of chemical moieties on extracted lignin as a function of residence time.
High‐Resolution Imaging Flow Cytometry Reveals Impact of Incubation Temperature on Labeling of Extracellular Vesicles with Antibodies
Authors: Tertel Tobias , Bremer Michel , Maire Cecile , Lamszus Katrin , Peine Sven , Jawad Rim , Andaloussi Samir E.L. , Giebel Bernd , Ricklefs Franz L. , Görgens André 
Published: May 2020

AbstractExtracellular vesicles (EVs) are released from basically all cells. Over the last decade, small EVs (sEVs; 50–150 nm) have gained enormous attention in diagnostics and therapy. However, methodological limitations coupled to the lack of EV standards leave many questions in this quickly evolving field unresolved. Recently, by using enhanced green fluorescent protein (eGFP)‐labeled sEVs as biological reference material, we systematically optimized imaging flow cytometry for single sEV analysis. Furthermore, we showed that sEVs stained with different fluorescent antibodies can be analyzed in a multiparametric manner. However, many parameters potentially affecting the sEV staining procedure still require further evaluation and optimization. Here, we present a concise, systematic evaluation of the impact of the incubation temperature (4°C, room temperature and 37°C) during sEV antibody staining on the outcome of experiments involving the staining of EVs with fluorescence‐conjugated antibodies. We provide evidence that both the staining intensity and the sample recovery can vary depending on the incubation temperature applied, and that observed differences are less pronounced following prolonged incubation times. In addition, this study can serve as an application‐specific example of parameter evaluation in EV flow cytometry. © 2020 The Authors. Cytometry Part A published by Wiley Periodicals, Inc. on behalf of International Society for Advancement of Cytometry.