bluuebunny/crossref_metadata_2025_split huggingface dataset:
In silico molecular docking studies of oxadiazole and pyrimidine bearing heterocyclic compounds as potential antimicrobial agents
Authors: Desai Nisheeth C. , Vaghani Hasit V. , Jethawa Aratiba M. , Khedkar Vijay M. 
Published: June 2021

AbstractMicrobial resistance is a major problem faced by the scientific community. It has created an urgent need to develop antimicrobial agents with novel structures and mechanisms of action. With this aim, a series of novel 1,3,4‐oxadiazoles bearing 3,4‐dihydropyrimidine heterocyclic motifs 4a–l were designed and synthesized. One‐pot Biginelli synthesis is pivotal due to the use of readily available chemicals, shorter reaction time, and ecofriendly synthesis with a good yield. The structures of the synthesized molecules were characterized and confirmed by infrared, 1H nuclear magnetic resonance (NMR), 13C NMR, and mass spectroscopic techniques. The title compounds were screened against Gram‐positive and ‐negative strains of bacteria and fungi using the Mueller–Hinton broth method. Compound 4d was found to be the most promising against Escherichia coli (12.5 µg/ml), whereas the same compound showed good activity against Staphylococcus aureus at a concentration of 50 µg/ml. Other compounds of the same series, 4c and 4h, displayed moderate activity against Streptococcus pyogenes at a concentration of 50 µg/ml. Furthermore, results of the antifungal activity tests revealed that compound 4i showed promising activity against all the strains of fungi, Candida albicans, Aspergillus niger, and Aspergillus clavatus, at concentrations of 100, 50, and 100 µg/ml, respectively. Molecular docking also showed that these compounds had a significant binding affinity (Glide docking score: −7.74 to −6.531) for DNA gyrase, engaging in a series of bonded and nonbonded interactions with residues lining the active site. The results of molecular docking study validated the experimental findings, thereby providing an initiation mark to optimize this motif using a structure‐based drug design approach.
Digital humanities—A discipline in its own right? An analysis of the role and position of digital humanities in the academic landscape
Authors: Luhmann Jan , Burghardt Manuel 
Published: June 2021

AbstractAlthough digital humanities (DH) has received a lot of attention in recent years, its status as “a discipline in its own right” (Schreibman et al., A companion to digital humanities (pp. xxiii–xxvii). Blackwell; 2004) and its position in the overall academic landscape are still being negotiated. While there are countless essays and opinion pieces that debate the status of DH, little research has been dedicated to exploring the field in a systematic and empirical way (Poole, Journal of Documentation; 2017:73). This study aims to contribute to the existing research gap by comparing articles published over the past three decades in three established English‐language DH journals (Computers and the Humanities, Literary and Linguistic Computing, Digital Humanities Quarterly) with research articles from journals in 15 other academic disciplines (corpus size: 34,041 articles; 299 million tokens). As a method of analysis, we use latent Dirichlet allocation topic modeling, combined with recent approaches that aggregate topic models by means of hierarchical agglomerative clustering. Our findings indicate that DH is simultaneously a discipline in its own right and a highly interdisciplinary field, with many connecting factors to neighboring disciplines—first and foremost, computational linguistics, and information science. Detailed descriptive analyses shed some light on the diachronic development of DH and also highlight topics that are characteristic for DH.
Piecewise attitude tracking control of a gravity gradient microsatellite for coplanar orbital transfer
Authors: Sun Liang , Zhao Zelin , Zhao Guowei , Huang Hai , Yang Lingxuan , Bao Xiaoyue 
Published: June 2021

AbstractThe gravity gradient microsatellite applied to the exploration of space environment is subject to the problem of orbital transfer between two orbits. The contributions of this paper mainly include two aspects: (1) a segmented optimal trajectory and (2) the piecewise terminal tracking control method. In order to achieve orbital transfer between two coplanar orbits, an optimal controller is designed to obtain a segmented optimal trajectory and then it becomes a problem of attitude tracking in different segments. Compared with traditional finite‐time control methods, the adaptive sliding mode control method based on a finite‐time tracking error function is proposed, and the stability and robustness of the system can be guaranteed. A numerical case between two coplanar orbits is studied to validate the effectiveness of the control method.
Metal‐poor stars observed with the automated planet finder telescope. III. CEMP‐no stars are the descendant of population III stars
Authors: Almusleh Nour Aldein , Taani Ali , Özdemir Sergen , Rah Maria , Al‐Wardat Mashhoor A. , Zhao Gang , Mardini Mohammad K. 
Published: June 2021

AbstractThis study reports a probabilistic insight into the stellar‐mass and supernovae (SNe) explosion energy of five CEMP‐no stars' possible progenitors. As such, a direct comparison between the abundance ratios [X/Fe] of the light‐elements and the predicted nucleosynthetic yields of SN of high‐mass metal‐free stars has been performed. This comparison suggests that the possible progenitors have a stellar‐mass range of 11 − 22 M⊙ and explosion energies of 0.3 − 1.8 × 1051 erg. In addition, we investigate the kinematic signatures, derived from Gaia DR2, to conclude that these five CEMP‐no stars have halo‐like kinematic and do not enter the outer‐halo region. In addition, we link the abundance patterns with kinematic signatures to investigate the Gaia‐Sausage and Gaia‐Sequoia memberships. This chemo‐dynamical analysis suggests that these CEMP‐no stars are neither Gaia‐Sausage nor Gaia‐Sequoia remnant stars, but another accretion event might be responsible for the contribution of these stars to the Galactic Halo.
Understanding and mitigating effects of brine discharge to wastewater on primary sedimentation
Authors: Adelman Michael J. , Newman Rita P. , Seshan Hari , Zare Afifi Mehrnaz , Dornfeld Mitch , Oppenheimer Joan , Quicho Joseph 
Published: June 2021

AbstractAs the implementation of full advanced treatment with reverse osmosis (RO) grows in response to water scarcity, the effects of RO brine disposal to sewersheds on wastewater treatment will become an increasingly important consideration. Unfortunately, there is little existing literature on the actual effects of brine augmentation on wastewater flocculation and settling. In this study, RO brine from a wastewater reuse system was blended into raw wastewater. Jar tests of chemically enhanced primary treatment (CEPT) were conducted with varying brine blends and ferric chloride coagulant doses. Brine augmentation, at volumetric fractions ranging from 2.7% to 54% of the primary influent, was observed to affect CEPT performance, as removal of turbidity and total suspended solids (TSS) decreased in response to increasing brine share. Control jars with 0% brine generally had greater than 80%–90% TSS removal at the baseline coagulant dose of 12.5 mg/L, and this decreased to around 70% at 27% brine and less than 70% at 54% brine. This effect was observed to be roughly proportional to the level of brine addition, and it appears to be driven by changes to the properties of the fluid and primary particles as a result of brine addition. Adding brine both increases the density and viscosity of the fluid through higher total dissolved solids and decreases the density of the primary particles that make up the floc by contributing dissolved organics rejected by RO. CEPT performance was restored to its current baseline of around 80%–90% removal of TSS and turbidity by increasing ferric chloride dose (and thus floc density), with 17 mg/L required at 2.5% brine share and 30 mg/L required at 15% brine share. Overall, there was a roughly linear relationship between influent brine proportion and additional coagulant required to bring CEPT performance back up to brine‐free levels. The impact observed in this study suggests a topic for future research with other sources of brine and other coagulants.Article Impact StatementBy investigating primary settling affected by RO brine, this work addresses a topic of current interest that has not been widely studied.
1,2,3,4‐Tetrahydroisoquinoline Derivatives as a Novel Deoxyribonuclease I Inhibitors
Authors: Gajić Mihajlo , Ilić Budimir S. , Bondžić Bojan P. , Džambaski Zdravko , Kojić Vesna V. , Jakimov Dimitar S. , Kocić Gordana , Šmelcerović Andrija 
Published: June 2021

AbstractHerein we report an assessment of 24 1,2,3,4‐tetrahydroisoquinoline derivatives for potential DNase I (deoxyribonuclease I) inhibitory properties in vitro. Four of them inhibited DNase I with IC50 values below 200 μM. The most potent was 1‐(6,7‐dimethoxy‐1,2,3,4‐tetrahydroisoquinolin‐1‐yl)propan‐2‐one (2) (IC50=134.35±11.38 μM) exhibiting slightly better IC50 value compared to three other active compounds, 2‐[2‐(4‐fluorophenyl)‐1,2,3,4‐tetrahydroisoquinolin‐1‐yl]‐1‐phenylethan‐1‐one (15) (IC50=147.51±14.87 μM), 2‐[2‐(4‐fluorophenyl)‐1,2,3,4‐tetrahydroisoquinolin‐1‐yl]cyclohexan‐1‐one (18) (IC50=149.07±2.98 μM) and 2‐[6,7‐dimethoxy‐2‐(p‐tolyl)‐1,2,3,4‐tetrahydroisoquinolin‐1‐yl]cyclohexan‐1‐one (22) (IC50=148.31±2.96 μM). Cytotoxicity assessment of the active DNase I inhibitors revealed a lack of toxic effects on the healthy cell lines MRC‐5. Molecular docking and molecular dynamics simulations suggest that interactions with Glu 39, His 134, Asn 170, Tyr 211, Asp 251 and His 252 are an important factor for inhibitors affinity toward the DNase I. Observed interactions would be beneficial for the discovery of new active 1,2,3,4‐tetrahydroisoquinoline‐based inhibitors of DNase I, but might also encourage researchers to further explore and utilize potential therapeutic application of DNase I inhibitors, based on a versatile role of DNase I during apoptotic cell death.
Controlling Site‐Directed RNA Editing by Chemically Induced Dimerization
Authors: Stroppel Anna S. , Lappalainen Ruth , Stafforst Thorsten 
Published: June 2021

AbstractVarious RNA‐targeting approaches have been engineered to modify specific sites on endogenous transcripts, breaking new ground for a variety of basic research tools and promising clinical applications in the future. Here, we combine site‐directed adenosine‐to‐inosine RNA editing with chemically induced dimerization. Specifically, we achieve tight and dose‐dependent control of the editing reaction with gibberellic acid, and obtain editing yields up to 20 % and 44 % in the endogenous STAT1 and GAPDH transcript in cell culture. Furthermore, the disease‐relevant MECP2 R106Q mutation was repaired with editing yields up to 42 %. The introduced principle will enable new applications where temporal or spatiotemporal control of an RNA‐targeting mechanism is desired.
Synthesis, Structure and Properties of Layered Phosphide Nitrides AkTh2Mn4P4N2 (Ak = Rb, Cs)†
Authors: Li Bai‐Zhuo , Wu Si‐Qi , Wang Zhi‐Cheng , Wang Cao , Cao Guang‐Han 
Published: June 2021

Main observation and conclusionWe report the design, synthesis, structure, and properties of two complex layered phosphide nitrides, AkTh2Mn4P4N2 (Ak = Rb, Cs), which contain anti‐fluorite‐type [Mn2P2] bilayers separated by fluorite‐type [Th2N2] layers as a result of the intergrowth between AkMn2P2 and ThMnPN. The new compounds are featured with an intrinsic hole doping associated with the interlayer charge transfer and a built‐in chemical pressure from the [Th2N2] layers, both of which are reflected by the changes in the lattice and the atomic position of phosphorus. The measurements of magnetic susceptibility, electrical resistivity, and specific heat indicate existence of local moments as well as itinerant electrons in relation with d‐p hybridizations. The expected dominant antiferromagnetic interactions with enhanced d‐p hybridizations were demonstrated by the first‐principles calculations only when additional Coulomb repulsions are included. The density of states at the Fermi level derived from the specific‐heat analysis are 3.5 and 7.5 times of the calculated ones for Ak = Rb and Cs, respectively, suggesting strong electron correlations in the title compounds.
A Diarylpentanoid with Potential Activation of the p53 Pathway: Combination of in silico Screening Studies, Synthesis, and Biological Activity Evaluation
Authors: Moreira Joana , Almeida Joana , Loureiro Joana B. , Ramos Helena , Palmeira Andreia , Pinto Madalena M. , Saraiva Lucília , Cidade Honorina 
Published: June 2021

AbstractIn silico studies of a library of diarylpentanoids led us to the identification of potential new MDM2/X ligands. The diarylpentanoids with the best docking scores obeying the druglikeness and ADMET prediction properties were subsequently synthesized and evaluated for their antiproliferative activity on colon cancer HCT116 and fibroblasts HFF‐1 cells. The effect on p53‐MDM2/X interactions was evaluated through yeast‐based assays for compounds showing potent antiproliferative activity in HCT116 cells and low toxicity in normal cells, resulting in the identification of a potential dual inhibitor. Moreover, its antiproliferative effect was significantly reduced in the absence of p53 and in MDA‐MB‐231 cells expressing a mutant p53 form. The antiproliferative effect of this compound was associated with induction of cell cycle arrest, apoptosis, PARP cleavage and increased p53 and its transcriptional targets, p21 and PUMA, in HCT116 cells. Docking poses and residues involved in the inhibition of p53‐MDM2/X interactions were predicted by docking studies.
The COVID‐19 anxiety syndrome and selective attentional bias towards COVID‐19‐related stimuli in UK residents during the 2020–2021 pandemic
Authors: Albery Ian P. , Spada Marcantonio M. , Nikčević Ana V. 
Published: June 2021

AbstractThe psychological and social effects of the COVID‐19 pandemic are pervasive, and there is potential for a long‐lasting impact on mental health. In the current study, we sought to provide, in a representative sample of UK residents during the third COVID‐19 lockdown in February 2021, further evidence for the validation of the COVID‐19 anxiety syndrome construct. We did this by evaluating the COVID‐19 anxiety syndrome against measures of personality, health anxiety and COVID‐19 anxiety in predicting levels of generalized anxiety and depression and by examining whether increased health anxiety and COVID‐19 psychological distress (COVID‐19 anxiety and COVID‐19 anxiety syndrome) scores were associated with increased attentional bias to COVID‐19‐related stimuli. A series of correlation analyses revealed that neuroticism, health anxiety, COVID‐19 anxiety and COVID‐19 anxiety syndrome scores were positively and significantly correlated with generalized anxiety and depression scores and that the perseveration component of the COVID‐19 anxiety syndrome predicted generalized anxiety and depression scores independently of age, gender, conscientiousness, openness, health anxiety and COVID‐19 anxiety. Furthermore, results indicated that only the total COVID‐19 anxiety syndrome score and the scores on the avoidance and perseveration components were positively and significantly correlated with attentional bias indices. More specifically, the general attentional bias index was only shown to be positively and significantly correlated with the total COVID‐19 anxiety syndrome score and its perseveration component, while slowed disengagement was only shown to be negatively and significantly correlated with the total COVID‐19 anxiety syndrome score and its avoidance component. The implications of these findings are discussed.
What, how, and how much do herbivores eat? The Continuous Bite Monitoring method for assessing forage intake of grazing animals
Authors: Soares Bolzan Anderson Michel , Szymczak Leonardo S. , Nadin Laura , Bonnet Olivier Jean F. , Wallau Marcelo O. , de Moraes Anibal , Moraes Renata F. , Monteiro Alda L. G. , Carvalho Paulo C. F. 
Published: June 2021

AbstractDetermining herbage intake is pivotal for studies on grazing ecology. Direct observation of animals allows describing the interactions of animals with the pastoral environment along the complex grazing process. The objectives of the study were to evaluate the reliability of the continuous bite monitoring (CBM) method in determining herbage intake in grazing sheep compared to the standard double‐weighing technique method during 45‐min feeding bouts; evaluate the degree of agreement between the two techniques; and to test the effect of different potential sources of variation on the reliability of the CBM. The CBM method has been used to describe the intake behavior of grazing herbivores. In this study, we evaluated a new approach to this method, that is, whether it is a good proxy for determining the intake of grazing animals. Three experiments with grazing sheep were carried out in which we tested for different sources of variations, such as the number of observers, level of detail of bite coding grid, forage species, forage allowance, sward surface height heterogeneity, experiment site, and animal weight, to determine the short‐term intake rate (45 min). Observer (Pexp1 = 0.018, Pexp2 = 0.078, and Pexp3 = 0.006), sward surface height (Pexp2 < 0.001), total number of bites observed per grazing session (Pexp2 < 0.001 and Pexp3 < 0.001), and sward depletion (Pexp3 < 0.001) were found to affect the absolute error of intake estimation. The results showed a high correlation and agreement between the two methods in the three experiments, although intake was overestimation by CBM on experiments 2 and 3 (181.38 and 214.24 units, respectively). This outcome indicates the potential of CBM to determining forage intake with the benefit of a greater level of detail on foraging patterns and components of the diet. Furthermore, direct observation is not invasive nor disrupts natural animal behavior.
TCR function analysis using a novel system reveals the multiple unconventional tumor‐reactive T cells in human breast cancer‐infiltrating lymphocytes
Authors: Yamaguchi Satoshi , Hamana Hiroshi , Shitaoka Kiyomi , Sukegawa Kenta , Nagata Takuya , Hayee Abdul , Kobayashi Eiji , Ozawa Tatsuhiko , Fujii Tsutomu , Muraguchi Atsushi , Tobe Kazuyuki , Kishi Hiroyuki 
Published: June 2021

AbstractTumor‐infiltrating lymphocytes (TILs) are a potent source for obtaining tumor‐reactive T cell receptors (TCRs). Although comprehensive methods to analyze the TCR repertoire in TILs have been reported, the evaluation system for TCR‐reactivity to endogenously expressed antigen in tumor cells remains laborious and time consuming. Consequently, very limited numbers of TCRs in TILs have been analyzed for their reactivity to tumor cells. In this study, we developed an efficient evaluation system for TCR function designated c‐FIT (comprehensive functional investigation of TCRs) to analyze TCR reactivity. The c‐FIT system enabled us to analyze up to 90 TCRs for their reactivity to tumor cells by a single assay within a month. Using c‐FIT, we analyzed 70 TCRs of CD8+ TILs derived from two breast cancer patients and obtained 23 TCRs that reacted to tumor cells. Surprisingly, although two TCRs were HLA class I‐restricted, the remaining 21 TCRs were non‐HLA‐restricted. Thus, c‐FIT can be applied for monitoring multiple conventional and unconventional antigen‐specific killer T cells in TILs, leading to the development of new designs for more effective T‐cell‐based immunotherapies.
Versatile Electrochemical Oxidative C(sp2)−H Bond Selenylation of Resveratrol
Authors: Lazzaris Maika J. , Martins Guilherme M. , Xavier Fernando R. , Braga Antonio L. , Mendes Samuel R. 
Published: June 2021

AbstractA simple and environmentally benign procedure for electrochemical oxidative mono‐ and bis‐selenylation of the resveratrol C(sp2)−H bond was developed. Driven by galvanostatic electrolysis in an undivided cell, it provided efficient transformation under oxidant‐, base‐, and transition metal‐free conditions, in an open system at room temperature. With satisfactory functional group compatibility, it required a substoichiometric amount of NaI, which acted as an electrolyte and mediator.
Real‐world analysis of hospitalizations in patients with epilepsy and treated with perampanel
Authors: Faught Edward , Li Xuan , Choi Jiyoon , Malhotra Manoj , Knoth Russell L. 
Published: June 2021

AbstractObjectives(1) To evaluate risk of hospitalization following initiation of perampanel (pre‐ and post‐analysis) and (2) to compare hospitalization rates following initiation of perampanel vs lacosamide.MethodsPatients were identified from Symphony Health's Patient Integrated Database if they had a prescription for perampanel (July 1, 2014‐June 30, 2016). Patients 4‐11 years of age with any partial‐onset seizure (POS) or ≥12 years of age with any POS or primary generalized tonic‐clonic seizure (GTCS) (pre‐post); or ≥12 years of age (perampanel vs lacosamide). The first fill of perampanel (“index date”) marked the start of the analysis period. Patients had ≥1 additional fill for perampanel and ≥2 diagnoses for epilepsy or nonfebrile convulsion diagnosis during pre‐index (based on ICD‐9/ICD‐10 codes). Patients were matched using a 1:1 propensity scoring method for the perampanel vs lacosamide analysis. Primary outcome was hospitalization during the one year following medication initiation.ResultsPre‐ and post‐perampanel: N = 1771 (mean age 34 years, 55% female). One‐year all‐cause hospitalization risk ratio was 0.76 (P < .05) and 36.2% with hospitalization during the pre‐period vs 29.5% in the follow‐up. One‐year epilepsy‐related inpatient hospitalization risk ratio was 0.72 (P < .05) and 30.8% with hospitalization during the pre‐period vs 23.9% during follow‐up. In the perampanel and lacosamide cohorts, N = 1717 per cohort after matching, most baseline demographics were balanced. A higher percentage of subjects were prescribed ≥3 anti‐seizure medications for perampanel vs lacosamide (60.5% vs 57.7%, P < .001). The perampanel cohort had a 9.6% reduction in all‐cause hospitalizations vs 5.8% for the lacosamide cohort (P < .05). Epilepsy‐related hospitalizations decreased from the pre‐index rate by 9.9% for perampanel and 8.3% for lacosamide (P < .05). Among those with baseline hospitalizations, perampanel was associated with a 59.9% reduction in all‐cause hospitalizations vs 48.6% for lacosamide (P < .05), and for epilepsy‐related hospitalizations, a reduction of 65.0% vs 58.9%, respectively (P < .05).SignificancePerampanel was associated with a significant reduction in one‐year hospitalization risk.