bluuebunny/crossref_metadata_2025_split huggingface dataset:
One Solution for All: Searching for Universal Aptamers for Constantly Mutating Spike Proteins of SARS‐CoV‐2
Authors: Li Jiuxing , Zhang Zijie , Amini Ryan , Li Yingfu 
Published: May 2022

AbstractAptamers that can recognize the spike (S) protein of SARS‐CoV‐2 with high affinity and specificity are useful molecules towards the development of diagnostics and therapeutics to fight COVID‐19. However, this S protein is constantly mutating, producing variants of concern (VoCs) that can significantly weaken the binding by aptamers initially engineered to recognize the S protein of the wildtype virus or a specific VoC. One strategy to overcome this problem is to develop universal aptamers that are insensitive to all or most of the naturally emerging mutations in the protein. We have recently demonstrated this concept by subjecting a pool of S protein‐binding DNA aptamers for one‐round parallel‐SELEX experiments targeting 5 different S protein variants for binding‐based sequence enrichment, followed by bioinformatic analysis of the enriched pools. This effort has led to the identification of a universal aptamer that recognizes 8 different variants of the spike protein with equally excellent affinity.
MicroRNA profiling predicts positive nodal status in papillary thyroid carcinoma in the preoperative setting
Authors: Napoli Francesca , Rapa Ida , Mortara Umberto , Massa Federica , Izzo Stefania , Rigutto Angelica , Zambelli Vanessa , Bellevicine Claudio , Troncone Giancarlo , Papotti Mauro , Volante Marco 
Published: May 2022

BACKGROUNDThe molecular characterization of thyroid nodules in cytological samples has so far been focused on discriminating between benign and malignant forms in a purely diagnostic setting. The evidence on the impact of molecular biomarkers to determine the risk of aggressiveness in cytologically “neoplastic” lesions is limited to genomic alterations (such as BRAF and TERT mutations). The aim of our study was to assess the preoperative role of microRNAs (miRNAs) in predicting the nodal status of patients with papillary thyroid cancer.METHODSA pilot series of histological samples of papillary thyroid carcinoma with (6 cases) or without (6 cases) lymph node metastases, matched for other major clinical and pathological features, was analyzed for global miRNA expression in a screening phase. A set of miRNAs was then validated in a series of 63 consecutive cytological samples of papillary carcinomas: 48 pN‐negative and 15 pN‐positive at histology.RESULTSUnsupervised cluster analysis segregated surgical pN‐negative and pN‐positive samples, except for 1 case. The 45 differentially expressed miRNAs in pN‐positive versus pN‐negative cases were predicted to regulate a wide range of cellular pathways, enriched for Wnt, gonadotropin‐releasing hormone receptor, and cerulein/cholecystokinin receptor signaling. In agreement with their profiles in surgical samples, 4 miRNAs of the 10 selected for validation (miR‐154‐3p, miR‐299‐5p, miR‐376a‐3p, and miR‐302E) had a significant differential expression in cytological samples of papillary carcinoma with lymph node metastases and predicted the positive nodal status with a relatively good performance.CONCLUSIONSMiRNA profiling is a potential promising strategy to define papillary carcinoma aggressiveness in the preoperative setting. ;
Direct and indirect role of Fe doping in NiOOH monolayer for water oxidation catalysis**
Authors: Kumar Manish , Piccinin Simone , Srinivasan Varadharajan 
Published: May 2022

AbstractWater oxidation activity of pristine NiOOH is greatly enhanced by doping it with Fe. However, the precise role of Fe is still being debated. Using a first‐principles DFT+U approach, we investigate the direct and indirect roles of Fe in enhancing the oxygen evolution reaction (OER) activity of NiOOH monolayers. Considering two Mars‐Van‐Krevelen mechanisms of OER based on the source of O−O bond formation, we show that a mechanism involving the coupling of lattice oxygen is generally more favorable than water nucleophilic attack on lattice oxygen. On doping with Fe, the overpotential of NiOOH is reduced by 0.33 V, in excellent agreement with experimental findings. Introducing Fe at active sites results in different potential determining steps (PDS) in the two mechanisms. The Ni sites in pristine and Fe‐doped NiOOH have the same PDS regardless of the mechanism. The Fe sites not only have the lowest overpotential but also decrease the overpotential for Ni sites.
Towards the Accurate Thermodynamic Characterization of Enzyme Reaction Mechanisms
Authors: Neves Rui P. P. , Cunha Ana V. , Fernandes Pedro A. , Ramos Maria J. 
Published: May 2022

AbstractWe employed QM/MM molecular dynamics (MD) simulations to characterize the rate‐limiting step of the glycosylation reaction of pancreatic α‐amylase with combined DFT/molecular dynamics methods (PBE/def2‐SVP : AMBER). Upon careful choice of four starting active site conformations based on thorough reactivity criteria, Gibbs energy profiles were calculated with umbrella sampling simulations within a statistical convergence of 1–2 kcal ⋅ mol−1. Nevertheless, Gibbs activation barriers and reaction energies still varied from 11.0 to 16.8 kcal ⋅ mol−1 and −6.3 to +3.8 kcal ⋅ mol−1 depending on the starting conformations, showing that despite significant state‐of‐the‐art QM/MM MD sampling (0.5 ns/profile) the result still depends on the starting structure. The results supported the one step dissociative mechanism of Asp197 glycosylation preceded by an acid‐base reaction by the Glu233, which are qualitatively similar to those from multi‐PES QM/MM studies, and thus support the use of the latter to determine enzyme reaction mechanisms.
Effect of Nitrogen Atoms on Structures and Electron Transport of N‐heteropentacene Devices
Authors: Wang Yifei , Ma Yingjie , Ni Erli , Jiang Yanyan , Li Hui 
Published: May 2022

AbstractPentacene polycyclic aromatic hydrocarbons are the most promising organic semiconductor materials among aromatic compounds due to their potential optoelectronic properties. Introducing nitrogen atoms into the main chain of pentacene is supposed to tune the electronic structure and develop new high‐performance organic molecular devices. Herein, we have investigated the electron transport properties of N‐heteropentacenes consisting of different numbers, positions, and valence states of N atoms using density functional theory (DFT) and nonequilibrium Green's function (NEGF) method. The results show that the transport properties of N‐heteropentacenes are strongly dependent on whether the C−N is a single or double bond. For devices with C−N double bonds, the change of current with voltage is consistent, and its electron transport properties are independent of the number and position of N atoms. In comparison, C−N single‐bond devices exhibit an early negative differential resistance (NDR) and significant rectification. Moreover, the threshold voltages exist within certain bias voltages for different numbers of N atoms and might even show a second NDR. These studies would be useful to design performance‐enhancing molecular devices by manipulating the molecular structure of N‐heteropentacenes.
Promising Electrocatalytic Water and Methanol Oxidation Reaction Activity by Nickel Doped Hematite/Surface Oxidized Carbon Nanotubes Composite Structures
Authors: Malik Bibhudatta , Majumder Sumit , Lorenzi Roberto , Perelshtein Ilana , Ejgenberg Michal , Paleari Alberto , Nessim Gilbert Daniel 
Published: May 2022

AbstractTailoring the precise construction of non‐precious metals and carbon‐based heterogeneous catalysts for electrochemical oxygen evolution reaction (OER) and methanol oxidation reaction (MOR) is crucial for energy conversion applications. Herein, this work reports the composite of Ni doped Fe2O3 (Ni−Fe2O3) with mildly oxidized multi‐walled CNT (O−CNT) as an outstanding Mott‐Schottky catalyst for OER and MOR. O−CNT acts as a co‐catalyst which effectively regulates the charge transfer in Ni−Fe2O3 and thus enhances the electrocatalytic performance. Ni−Fe2O3/O−CNT exhibits a low onset potential of 260 mV and overpotential 310 mV @ 10 mA cm−2 for oxygen evolution. Being a Mott‐Schottky catalyst, it achieves the higher flat band potential of −1.15 V with the carrier density of 0.173×1024 cm−3. Further, in presence of 1 M CH3OH, it delivers the MOR current density of 10 mA cm−2 at 1.46 V vs. RHE. The excellent electrocatalytic OER and MOR activity of Ni−Fe2O3/O−CNT could be attributed to the synergistic interaction between Ni‐doped Fe2O3 and O−CNT.
Photodynamic Antitumor and Antimicrobial Activities of Free‐Base Tetra(4‐methylthiolphenyl)chlorin and Its Tin(IV) Complex
Authors: Dingiswayo Somila , Burgess Kristen , Babu Balaji , Mack John , Nyokong Tebello 
Published: May 2022

AbstractMeso‐tetra(4‐methylthiolphenyl)chlorin (3) and its Sn(IV) complex (3‐Sn) have been synthesized and characterized. The heavy atom effects of the Sn(IV) ion and sulfur atoms result in relatively high singlet oxygen quantum yield values of 0.40 and 0.48. The photodynamic activities against MCF‐7 breast cancer cells were determined through irradiation with a Thorlabs 660 nm LED for 30 min (280 mW.cm−2). IC50 values of 7.8 and 3.9 μM were obtained, respectively. 3‐Sn was found to have significant photodynamic antimicrobial activity against both gram‐(+) S. aureus and gram‐(−) E. coli bacteria upon irradiation with a Thorlabs 660 nm LED for 75 min.
A qualitative meta‐analysis of the clients' experiences of emotion‐focused therapy
Authors: Marren Colm , Mikoška Petr , O'Brien Sorcha , Timulak Ladislav 
Published: May 2022

AbstractObjectiveClient experience of psychotherapy is an important resource for our understanding of psychotherapy and deserves relevant attention in psychotherapy research. Emotion‐focused therapy (EFT) is a relatively new adaptation of a humanistic therapy that has a tradition of giving a voice to the clients in therapy. Despite the number of qualitative studies looking at the experience of clients in EFT, there was no formal qualitative meta‐analysis conducted synthesizing the existing qualitative research on the clients' experience of EFT.MethodA sample of 11 primary qualitative studies was selected through a systematic search of the literature. Primary studies were critically appraised, and data (findings) from them extracted and meta‐analysed.ResultsAll 11 studies featured experiences of helpful aspects of therapy, with difficult but helpful aspects reported in seven studies and unhelpful aspects reported in six studies. Most studies reported chair and experiential work and intense emotional work in EFT as helpful, with fewer reports and fewer clients finding them difficult but helpful or unhelpful. The multidimensional nature of the therapist and therapeutic relationship in EFT included emotional connection and support, validation and understanding and was commonly experienced as helpful to clients. Other client experiences reported included practical aspects of EFT such as session length, in‐session outcomes such as clients' transformative experiences, and internal and external factors which were experienced by clients such as determination or reluctance to commit to therapy.ConclusionsMost clients experience EFT as an intense, challenging, but productive psychotherapy, but it appears a minority of clients experience aspects of EFT as challenging.
DRLNPS: A deep reinforcement learning network path switching solution
Authors: van Hooren Dave , Yang Song , Shen Qi 
Published: May 2022

SummaryThis paper proposes a solution to the problem of switching between different network paths. We choose to switch between multiprotocol label switching (MPLS) and software‐defined wide area networking (SD‐WAN) connections specifically as they are the mainstream currently. The solution should maintain a service license agreement (SLA) while choosing SD‐WAN as long as possible to save cost. Therefore, a deep reinforcement learning solution is proposed that predicts when to switch based on bandwidth availability and quality of service (QoS) parameters like jitter and delay. Results show that double deep Q learning in combination with these parameters are suitable to make a sophisticated decision on link switching between MPLS and SD‐WAN.
Effects of white matter hyperintensities, neuropsychiatric symptoms, and cognition on activities of daily living: Differences between Alzheimer's disease and dementia with Lewy bodies
Authors: Mirza Saira Saeed , Saeed Usman , Ramirez Joel , Herrmann Nathan , Stuss Donald T. , Black Sandra E. , Masellis Mario 
Published: May 2022

AbstractIntroductionDisability is common across Alzheimer's disease (AD) and dementia with Lewy bodies (DLB). White matter hyperintensities (WMHs) are prevalent in both diagnoses and associated with disability; both diagnoses show neuropsychiatric symptoms (NPS) and impaired cognition.MethodsIn AD and DLB, we examined if WMHs, NPS, and cognition associate with basic and/or instrumental activities of daily living (BADLs and/or IADLs) cross‐sectionally, and longitudinally over ≈1.4 years.ResultsAcross both diagnoses, NPS were not only associated with greater disability in performing both BADLs and IADLs, but were also associated with a decline in the ability to perform BADLs in the AD group. In the DLB group only, higher WMH volume was associated with greater disability in performing both BADLs and IADLs, and was associated with a decline in the ability to perform BADL over time.DiscussionManagement of NPS and WMHs, particularly in DLB, might help maintain functionality in dementia patients for longer.
Macroclimatic and maternal effects on the evolution of reproductive traits in lizards
Authors: Padilla Perez Dylan J. , Angilletta Michael J. 
Published: May 2022

AbstractMuch of life‐history theory rests on fundamental assumptions about constraints on the acquisition and allocation of energy to growth and reproduction. In general, the allocation of energy to reproduction depends on maternal size, which in turn depends on environmental factors experienced throughout the life of the mother. Here, we used phylogenetic path analyses to evaluate competing hypotheses about the environmental and maternal drivers of reproductive traits in lizards. In doing so, we discovered that precipitation, rather than temperature, has shaped the evolution of the life history. Specifically, environments with greater rainfall have enabled the evolution of larger maternal size. In turn, these larger mothers produce larger clutches of larger offspring. However, annual precipitation has a negative direct effect on offspring size, despite the positive indirect effect mediated by maternal size. Possibly, the evolution of offspring size was driven by the need to conserve water in dry environments, because small organisms are particularly sensitive to water loss. Since we found that body size variation among lizards is related to a combination of climatic factors, mainly precipitation and perhaps primary production, our study challenges previous generalizations (e.g., temperature‐size rule and Bergmann's rule) and suggests alternative mechanisms underlying the evolution of body size.
Dibenzothiazepine Based MCR Chemistry
Authors: Lei Xiaofang , Angeli Giasemi , Dömling Alexander , Neochoritis Constantinos G. 
Published: May 2022

AbstractPrivileged scaffolds which can unveil unknown territories of the chemical space are constantly prominent. As such, 1,5‐dibenzothiazepines not only offer structural diversification but also a very unique binding mode due to their “butterfly” conformation. We provide MCR‐based annulations of this scaffold towards three different tetracycles in a straightforward, two‐step procedure. We synthesize a library of 30 tetracyclic 1,5‐tetrazolo‐, fused imidazo‐ and lactam‐1,5‐dibenzothiazepines with scalable and one‐pot procedures. In addition, we obtained single crystal structures of certain derivatives, demonstrating the conformational behavior of the scaffold.
Robust Synthesis of Tetra‐Boronate Esters Analogues and the Corresponding Boronic Acids Derivatives
Authors: Qiu Shuo‐Bei , Xiao Jing‐Han , Chen Pin‐Rui , Ai Guan‐Lin , Pan Kuan‐Lin , Chen Jen‐Kun , Chen Yi‐Wei , Pan Po‐Shen 
Published: May 2022

AbstractOrganoboron compounds are widely used in catalytic reactions, medicinal chemistry, chemosensors, and polymer applications, because of their low toxicity, high stability, Lewis acidity, chemical versatility, and ability to form covalent bonds with their nucleophilic targets, In this report, we demonstrate how to efficiently assemble tetra boronate‐containing compounds at the gram‐scale via a one‐pot modified microwave‐assisted Ugi‐4CR reaction. These boronate esters can then be transformed into the corresponding boronic acids under a reliable deprotection method, also reported herein.
Is there J‐curve effect in the US Service Trade? Evidence from asymmetric analysis
Authors: Bahmani‐Oskooee Mohsen , Karamelikli Huseyin 
Published: May 2022

AbstractThe J‐curve hypothesis asserts that a depreciation could worsen the trade balance in the short run but improves it in the long run. In testing the hypothesis, almost all previous studies used trade data in goods only. We add to this literature by considering the US trade in insurance and financial services with each of its nine trading partners. Using quarterly data over the period 2003Q1–2019Q4, when we estimated a linear model, we found limited support for the J‐curve effect. However, when we estimated a nonlinear model to assess the possibility of asymmetric response of a service trade to exchange rate changes, we found much more support for the hypothesis. Precisely, we found support for the asymmetric J‐curve in the US insurance (finance) trade with Australia, Belgium, France, and Korea (Australia, Germany) and asymmetric inverse J‐curve in the US insurance (finance) trade with Germany, Italy, and United Kingdom (Belgium, Canada).
Effects of St. Augustinegrass genotype and irrigation frequency on turfgrass quality in a subtropical environment
Authors: Pirtle Todd , Chavarria Manuel R. , Erickson John E. , Kenworthy Kevin E. , Cox Katherine , Unruh J. Bryan , Kruse Jason , Cardenas Bernardo , Dukes Michael , Milla‐Lewis Susana , Chandra Ambika , Wherley Benjamin , Moss Justin 
Published: May 2022

AbstractGrowing urban populations have placed greater demands on municipal water supplies, especially during dry periods. Efforts are underway to develop turfgrasses with better performance using less irrigation. The objective of this research was to assess the effects of irrigation management and St. Augustinegrass [Stenotaphrum secundatum (Walter) Kuntze] genotype on turf quality (TQ). The field study conducted in Citra, FL, was a split‐plot design with the main plot (irrigation) arranged in blocks. Calendar‐based irrigation treatments were soil sensor‐based, 8X, 4X, 2X, and 1X per month (MO) and none. St. Augustinegrass genotypes included three commercial cultivars and eight experimental entries. Turfgrass quality varied with time, genotype, and irrigation. Sensor‐based and 8XMO irrigation produced the highest TQ values, ranging from 5 to 7 for all cultivars, but sensor‐based irrigation used less water overall. Turf quality declined with 2XMO and more restrictive irrigation frequencies, with TQ values ranging from 2 to 4. Several recently developed breeding lines performed better across all the irrigation treatments than current commercial cultivars. To satisfy both municipal watering restrictions and turfgrass health requirements, sensor‐based irrigation coupled with the use of improved breeding lines and cultivars such as DALSA 1618 or FSA1602 (CitraBlue®) offer the potential to maintain quality turfgrass while substantially reducing residential irrigation use.
Effect of Rythmol (propafenone HCl) administration during pregnancy in Wistar rats
Authors: Abd‐Allah Entsar R. , Amin Salma , El Ghareeb Abd El Wahab , Badawy Mohamed A. 
Published: May 2022

AbstractPropafenone is a well‐known Class 1C antiarrhythmic agent that has sodium channel blocking properties as well as the ability to block 13 other channels and a modest calcium antagonistic effect. Propafenone has a profound electrophysiologic effect on auxiliary atrioventricular circuits and in patients with atrioventricular nodal reentry tachycardia can obstruct conduction in the fast conducting pathway. Furthermore, propafenone is less likely than other Class 1C drugs to cause proarrhythmia. However, although this medicine can pass through the placenta, the effects during pregnancy remain unknown. Here, we investigated the potential teratogenic and genotoxic effects of Rythmol during rat development. Pregnant Wistar rats received 46.25 mg/kg body weight of propafenone daily by gavage from Gestation Day (GD) 5 to GD 19. At GD 20, the dams were dissected, and their fetuses were assessed via morphologic, skeletal, and histologic investigation. In addition, a comet assay was used to measure DNA impairment of fetal skull osteocytes and hepatic cells. The study showed that propafenone treatment of pregnant rats led to a marked decrease in gravid uterine weight, number of implants/litter, number of viable fetuses, and bodyweight of fetuses but a clear increase in placental weight and placental index in the treated group. Frequent morphologic abnormalities and severe ossification deficiency in the cranium bones were observed in the treatment group. Various histopathological changes were observed in the liver, kidney, and brain tissues of maternally treated fetuses. Similarly, propafenone induced DNA damage to examined samples. Thus, our study indicates that propafenone may be embryotoxic in humans.
Design and implementation of a low‐cost portable reader for thermometric lateral flow immunoassay
Authors: Hui Yuen Yung , Tang Yi‐Xiu , Azuma Terumitsu , Lin Hsin‐Hung , Liao Fang‐Zhen , Chen Qing‐Ying , Kuo Jen‐Hwa , Wang Yuh‐Lin , Chang Huan‐Cheng 
Published: May 2022

AbstractLateral flow immunoassay (LFIA) is a widely used tool for point‐of‐care testing (POCT). Although the method is fast and inexpensive, it provides only qualitative or semi‐quantitative information, which limits the scope of its applications in POCT. Here, we report the development of a low‐cost, portable LFIA reader based on photothermal detection of reporters (such as colloidal gold and colored latex beads) captured on LFIA strips using a low‐power green laser as the heating source and a single‐element infrared sensor as the detector. For 40‐nm colloidal gold, we measured a detection limit of 3 × 105 particles/mm2 by laser irradiation of the reporters at 532 nm with an intensity of 20 W/cm2. The photothermal detection enables a 10‐fold enhancement in sensitivity over color visualization with the naked eye. More importantly, with the use of the control line intensities as internal calibrants, the results so obtained are quantitative and useful to support critical decision‐making in POCT, as demonstrated by gold‐based assays for human chorionic gonadotropin and human immunodeficiency virus as well as latex‐based assays for nucleocapsid protein of the SARS‐CoV‐2 virus.