bluuebunny/crossref_metadata_2025_split huggingface dataset:
Broad‐spectrum antimicrobial activity of cinnamoyl esterase‐producing Lactobacilli and their application in fermented rice bran
Authors: Kim Jong‐Hui , Lee Eun‐Seon , Kim Bu‐Min , Ham Jun‐Sang , Oh Mi‐Hwa 
Published: November 2021

AbstractBACKGROUNDCinnamoyl esterase (CE) can release antioxidant phenolic acids from its non‐digestible ester‐linked form. Fermentation using CE‐producing lactic acid bacteria (LAB) can be useful in the food industry because of its ability to produce bioactive compounds and antibacterial metabolites. The purpose of this study was to confirm the food applicability of LAB with CE‐producing ability and broad‐spectrum antibacterial activity.RESULTSAmong the 219 bacterial strains identified in infant feces, five Lactobacillus gasseri and six Limosilactobacillus fermentum with a high CE activity were isolated. The survival rate of all selected LABs was > 95% at pH 2.5 for 3 h and > 70% when treated with 0.3% bile salt for 4 h. Moreover, cell‐free supernatants of all strains strongly inhibited five food‐borne bacterial pathogens (Listeria monocytogenes, Salmonella enterica, Escherichia coli O157:H7, Bacillus cereus, and Staphylococcus aureus) and three toxin‐producing fungal pathogens (Aspergillus niger, Penicillium sp., and Fusarium oxysporum). To improve phenolic acid content and rice bran preservation, Limosilactobacillus fermentum J2 with the strongest CE activity and Lactobacillus gasseri N2 with the strongest antibacterial activity were used in rice bran fermentation, respectively. FRB‐J2 (fermented rice bran with Limosilactobacillus fermentum J2) and FRB‐N2 (fermented rice bran with Lactobacillus gasseri N2) significantly increased caffeic acid and ferulic acid (P < 0.01). FRB‐J2 and FRB‐N2 artificially inoculated with F. oxysporum showed no visible fungal growth during the test period (21 days).CONCLUSIONFermentation by Limosilactobacillus fermentum J2 and Lactobacillus gasseri N2 can help extend the shelf life of rice bran‐based products and produce bioactive compounds. © 2021 Society of Chemical Industry.
Sensitivity and specificity of the Posttraumatic Stress Disorder Checklist for DSM‐5 in a Canadian psychiatric outpatient sample
Authors: Boyd Jenna E. , Cameron Duncan H. , Shnaider Philippe , McCabe Randi E. , Rowa Karen 
Published: November 2021

AbstractThe Posttraumatic Stress Disorder (PTSD) Checklist for DSM‐5 (PCL‐5) is a widely used, self‐report measure that is employed to assess PTSD symptom severity and determine the presence of probable PTSD in various trauma‐exposed populations. The PCL‐5 is often administered in clinical settings as a screening tool for PTSD, with a suggested cutoff score of 33 indicating a probable PTSD diagnosis. Recent research indicates that a higher cutoff may be required in psychiatric samples. In the present study, we aimed to determine the sensitivity and specificity of the PCL‐5 in a Canadian outpatient psychiatric sample and establish an optimal cutoff score for detecting probable PTSD in this sample. Participants were 673 individuals who reported a history of trauma exposure and were assessed using a semistructured interview and self‐report measures. Individuals diagnosed with PTSD (N = 193) reported a mean PCL‐5 score of 56.57, whereas individuals without PTSD (N = 480) reported a mean score of 33.56. A score of 45 was determined to be the optimal cutoff score in this sample, balancing sensitivity and specificity while detecting a probable diagnosis of PTSD. Consistent with findings in other psychiatric samples, these findings indicate that in an outpatient psychiatric sample with a history of exposure to a variety of trauma types, a higher cutoff score is required to determine probable PTSD. In addition, given the estimated rate of false positives even with a higher cutoff, follow‐up diagnostic assessments are recommended.
Fetal Sacral Ratio
Authors: Perlman Sharon , Shwartz Itai , Hazan Yenon , Weissbach Avichai , Gilboa Yinon , Kravarusic Dragan , Samuk Inbal 
Published: November 2021

ObjectivesThe sacral ratio (SR) was described as a postnatal X‐ray‐based method to detect sacral abnormalities and predict functional prognosis for fecal continence in children with anorectal malformations (ARMs). The present study aimed to describe a novel method of assessing sonographic fetal sacral ratio (f‐SR) in a normal population of fetuses.MethodsSixty three‐dimensional (3D) ultrasound reconstruction images of the sacrum obtained from routine low‐risk scans performed between 21 and 26 weeks of gestation served for measurement. The f‐SR was calculated in a coronal view as the ratio between lines drawn at the upper and lower levels of the iliac bone and the 5th sacral vertebra. Bland–Altman plots assessed the inter‐ and intrareader variabilities of measurements.ResultsThe f‐SR in the normal population of fetuses was 0.913 (±0.094). During the study period, three cases with ARM were examined and had a mean f‐SR of 0.55. There was good repeatability of measurements and between readers' agreement.ConclusionsThe present study introduces a novel prenatal sonographic f‐SR that can be reliably calculated on prenatal 3D ultrasound with good reliability and reproducibility. Future research will identify the clinical significance of f‐SR abnormalities in ARM and their long‐term impact on continence.
Highest primary production achieved at high nitrogen levels despite strong stoichiometric imbalances with phosphorus in hypereutrophic experimental systems
Authors: Kelly Patrick T. , Taylor Jason M. , Andersen Isabelle M. , Stovall Jasmine , Scott J. Thad 
Published: November 2021

AbstractLakes in human‐dominated landscapes often face high loads of nutrients that may alter ecosystem function. High N loads relative to P are especially common in agricultural watersheds, where nitrate (NO3) in particular is elevated due to fertilizer application and runoff. While past research has focused extensively on the impact of nutrient loads on reductions in water quality, we still lack assessment of the impact of high N loading and extreme stoichiometric imbalance on ecosystem process rates, specifically measurements of gross primary production (GPP), ecosystem respiration (ER), and net ecosystem productivity (NEP). We used open‐bottomed experimental mesocosms (limnocorrals) to establish four treatments of increasing N : P by increasing N loads while leaving P loads consistent, and measured chlorophyll concentration and metabolic rates. We observed significant differences in productivity among treatments, with higher biomass and GPP in the highest two N : P treatments and a unimodal pattern between GPP and N concentrations. Declines in GPP at high N may have been due to limitation by P or light. In contrast to other studies, we did not observe any significant differences in ER with fertilization, potentially from a lack of dissolved organic carbon loading often associated with higher nutrient concentrations in those lakes. Maximum GPP and NEP observed here was far above commonly cited thresholds for likely P limitation at a molar N : P of approximately 330. Our results highlight the potential for high productivity despite stoichiometric imbalance that is common in agricultural systems, suggesting N management may be important in reducing primary production in hypereutrophic lakes.
Effect of increased CO2 on iron‐light‐CO2 co‐limitation of growth in a marine diatom
Authors: Ye Youting , Sunda William G. , Hong Haizheng , Shi Dalin 
Published: November 2021

AbstractLight affects iron (Fe) growth requirements in marine phytoplankton while CO2 can influence energy allocation and light sensitivity. Therefore, ongoing increases in seawater CO2 concentrations could impact the growth of Fe‐ and light‐limited phytoplankton. In this study, Phaeodactylum tricornutum was used as a model diatom to examine the interactive effects of Fe, light, and CO2 on photosynthesis, growth, and protein expression in marine phytoplankton. Low concentration of biologically available inorganic iron (Fe′) and low‐light intensity decreased specific rates of carbon (C)‐fixation and growth, and the two together had an even greater effect, indicating a co‐limitation. Increased partial pressure of CO2 from its current value (400 μatm) to 750 μatm had no effect at growth sufficient levels of Fe and light, but increased C‐fixation and growth rate under Fe or light limitation, and had an even greater effect in Fe and light co‐limited cells. The results suggest that ongoing increases in CO2 may increase C‐fixation rates in Fe‐ and light‐limited and co‐limited regions, which cover at least 30% of the ocean. Measurements of photosynthetic proteins in photosystems II and I, and transcripts of proteins involved in CO2 concentrating mechanisms (CCMs), photorespiration, and antioxidant protection, suggest that the benefit of increased CO2 in the Fe‐ and light‐limited cells was from a downregulation of CCMs and resultant decreased demands for energy supplied from photosynthesis, and from decreased rates of photorespiration, which consumes photosynthetically produced ATP and NADPH. A decrease in oxidative stress with increased CO2 also contributed.
Recent advances in the development of allosteric protein tyrosine phosphatase inhibitors for drug discovery
Authors: Elhassan Reham M. , Hou Xuben , Fang Hao 
Published: November 2021

AbstractProtein tyrosine phosphatases (PTPs) superfamily catalyzes tyrosine de‐phosphorylation which affects a myriad of cellular processes. Imbalance in signal pathways mediated by PTPs has been associated with development of many human diseases including cancer, metabolic, and immunological diseases. Several compelling evidence suggest that many members of PTP family are novel therapeutic targets. However, the clinical development of conventional PTP‐based active‐site inhibitors originally was hampered by the poor selectivity and pharmacokinetic properties. In this regard, PTPs has been widely dismissed as “undruggable.” Nonetheless, allosteric modulation has become increasingly an influential and alternative approach that can be exploited for drug development against PTPs. Unlike active‐site inhibitors, allosteric inhibitors exhibit a remarkable target‐selectivity, drug‐likeness, potency, and in vivo activity. Intriguingly, there has been a high interest in novel allosteric PTPs inhibitors within the last years. In this review, we focus on the recent advances of allosteric inhibitors that have been explored in drug discovery and have shown an excellent result in the development of PTPs‐based therapeutics. A special emphasis is placed on the structure–activity relationship and molecular mechanistic studies illustrating applications in chemical biology and medicinal chemistry.
Thermal decomposition and fire‐extinguishing mechanism of CF3I: A combined theoretical and experimental study
Authors: Yu Rourou , Hu Wenhao , Zhang Xiao , Wang Xingyu , Tan Zhaoyang 
Published: November 2021

AbstractAs Halon extinguishers impose severe damage to the stratospheric ozone layer, Halon substitutions are urgently desired and explored. In this paper, the thermal decomposition mechanism, the fire‐extinguishing performance and mechanism were experimentally and theoretically investigated for Trifluoroiodomethane (CF3I). The theoretical results direct that CF3I and its main decomposition products (CF3· and I·) can react with OH· and H· to block the combustion chain reactions. Besides, reaction kinetics analysis also direct that CF3· and I· are more easily generated during the interaction between CF3I and the flame. And the minimum fire‐extinguishing concentration (MEC) of CF3I in extinguishing methane‐air flames is 3.42 vol%, which is lower than those of representative HFCs and HFO‐1336mzz(E) and even comparable to that of Halon 1301. Both the experimental and theoretical results suggest the promising applicability of CF3I in practical Halon replacement and the necessity of its further evaluation.
An Insight into Synthetic Strategies and Recent Developments of Dihydrofolate Reductase Inhibitors
Authors: Chawla Pooja , Teli Ghanshyam , Gill Rupinder Kaur , Narang Raj Kumar 
Published: November 2021

AbstractThe dihydrofolate reductase (DHFR) is a significant target in cancer, microbial infection, fungal infection, malaria, leishmaniasis, and tuberculosis, among other diseases. The DHFR gene was discovered in prokaryotes and eukaryotes in the late 1950s and is found in all dividing cells. DHFR inhibitors are used for a variety of medicinal purposes. Increased resistance to therapeutic agents such as anticancer, antibiotic, anti‐tuberculosis, and antifungal sparked interest in the development of potent, broad‐spectrum medicines to address the issues. DHFR is a critical target in the development of innovative solutions to address the issues. Methotrexate, trimethoprim, sulfonamides, pyrimethamine, aminopterin, methotrexate, edatrexate, and pralatrexate are only a few of the medications that target DHFR. These medications are known as DHFR inhibitors. These inhibitors block the enzyme dihydrofolate reductase, resulting in a folic acid synthesis pathway that is compromised. The DHFR is involved in the conversion of dihydrofolate to tetrahydrofolate. Purine, pyrazole, pyrimidine, triazole, oxadiazole, and other heterocyclic motifs have shown to have a potential effect on the DHFR. In the medicinal chemistry community, a better understanding of the so‐called enzyme and biochemical underpinnings responsible for enzyme selectivity has led to the development of improved, unique, and new treatments. Several researchers are working on DHFR inhibitors intensely, using a variety of synthetic techniques, molecular modelling, mechanistic studies, in‐vitro and in‐vivo biological evaluations, and structure‐activity relationships (SAR). This review, compiles the findings of several research groups during the last five years. The molecular biology of DHFR, its biosynthetic pathway, and the powerful structure of DFHR inhibitors discovered during the search are all included in this review. The study also includes the latest developments in synthetic methods, molecular docking, and structure‐activity relationships.
Conversion of Furfural into Aromatic Hydrocarbons Using Catalyst HZSM‐5 Treated with HCl Solution
Authors: Zhao Yan , Li Zongru , Shi Qiong , Wen Minyue , Song Linlin , Wang Rourou , Liu Yin , Zhu Jinbo 
Published: November 2021

AbstractThis paper presents a new preparation method for aromatics through the catalytic pyrolysis of furfural from biomass. The use of HZSM‐5 zeolite as a catalyst with different pore sizes, pore geometries, and acidity levels was investigated for the conversion of furfural into aromatics. Results showed that product selectivity was dependent on the pore size and radius of the zeolites. Catalyst and reaction conditions were critical in maximizing the selectivity of aromatic hydrocarbons. The highest yield of 58.49 wt% was achieved at 10 ml min−1 N2 purge rate, 0.5 ml h−1 feeding rate, 500 °C pyrolysis temperature, and 23 catalyst Si/Al ratio. The highest carbon yield of benzene (12.74 %), toluene (11.13 %), xylene (8.54 %), and total (30.85 %) was obtained when the HZSM‐5 zeolite was treated with HCl (0.9 mol/L) solution. On the basis of current experimental results and previous reports, the mechanism of Lewis and Bronsted acid sites was inferred.
Direct Cobalt‐Catalyzed Phosphorylation of Porphyrins
Authors: Kiselev Alexey N. , Zaitseva Svetlana V. , Zdanovich Sergei A. , Shagalov Evgeny V. , Aleksandriysky Viktor V. , Syrbu Sergei A. , Koifman Oscar I. 
Published: November 2021

AbstractA new approach has been proposed for synthesizing porphyrins with phosphoryl substituents by Co‐and Mn‐catalyzed C−H‐functionalization. The paper shows the effect of the solvent, oxidizer, and catalyst, porphyrin, and phosphite nature on the yield and composition of reaction products. It is shown that cobalt porphyrins can interact with phosphites in the absence of a catalyst, forming the products of axial binding to the metal cation. The reaction mechanism has been proposed.
Cholesterol‐Based Conjugates: Synthesis, Characterization and In Vitro Biological Studies
Authors: Ruwizhi Ngoni , Adeyemi Samson A. , Ubanako Philemon , Morifi Eric , Fonkui Youmbi T. , Ndinteh Derek T. , Choonara Yahya E. , Aderibigbe Blessing A. 
Published: November 2021

AbstractBacterial infections, malaria and cancer are causes of high death rates. Most of the drugs used to combat these diseases suffer from drug resistance, poor absorption and bioavailability and toxic side effects. Cholesterol is a sterol abundantly found in the human body and forms part of the structure and organisation of cell membranes. It is readily available, has functional groups that can be easily modified, and is affordable. In this research, different known therapeutic agents (anticancer, antimalarial and antibacterial) were conjugated to cholesterol and the synthesized compounds were characterized using FTIR, 1H and 13C NMR, and Mass Spectroscopy, followed by in vitro antiplasmodial, antibacterial and anticancer studies. Thirteen compounds were successfully synthesized. Compound 10, containing curcumin and cholesterol was the most effective against all the Gram‐positive strains of bacteria while compounds 9–11, containing either curcumin or zidovudine scaffold were effective against all the strains of bacteria. Compound 13, containing pyrimethamine and cholesterol showed good antiplasmodial activity with 97.75 and 97.83 % inhibition of asexual parasite proliferation at 20 and 10 μg/mL concentrations, respectively. In vitro cytotoxicity of the synthesized compounds on HeLa (cervical cancer) cells revealed IC50 values for compounds 2 (7.559 μg/mL), 3 (5.840 μg/mL), 5 (1.44 mg/mL), 7 (4.308 μg/mL) and 11 (3.295 μg/mL) confirming promising anticancer activity.
A Site‐Selective C−N Bond Formation of 2,4‐Dichloro‐5H‐pyrano[2,3‐d]pyrimidines and Amide
Authors: Qin Jinjing , Li Zhenhua , Cao Yingyan , Xie Yuanyuan , Su Weike 
Published: November 2021

AbstractA serious of C4‐position aniline functionalized 5H‐pyrano[2,3‐d]pyrimidine derivatives were synthesized from the corresponding chlorinated pyrimidines and acetanilides. This process was approached by treating the acetanilide with NaH instead of aniline, where a dissociation of the acyl group in situ happened during the reaction. The strategy worked out the non‐reactive route resulted from the low reactivity of aniline. This C−N bond formation features mild reaction conditions, simple execution, and broad substrate scope.
Development of a Flexible Tripodal Hydroxypyridinone Ligand with Cyclohexane Framework: Complexation, Solution Thermodynamics, Spectroscopic and DFT Studies
Authors: Dash Dibyajit , Baral Minati , Kanungo Bikram K 
Published: November 2021

AbstractConformationally flexible ligands of appropriate size and denticity can wrap to a metal ion with high stability. In this perspective, a new tripodal siderophore‐mimic hexadentate chelator, N‐[3,5‐bis[(1‐hydroxy‐6‐oxo‐pyridine‐2‐carbonyl)amino]cyclohexyl]‐1‐hydroxy‐6‐oxo‐pyridine‐2‐carboxamide, (TACH‐1,2‐HOPO), which contains three 1,2‐hydroxypyridinone units attached to a cyclohexane ring through amide linkage at 1,3 and 5 positions, has been designed and synthesized. The characterization of the ligand was carried out through various techniques like FT‐IR, 1H NMR, 13C NMR, ESI‐MS, and electronic spectroscopy. In an aqueous medium, the solution thermodynamics and photophysical properties of the chelator and its La3+, Gd3+, and Lu3+ complexes were determined experimentally as well as theoretically. The pKa values for the ligand were found to be 8.40, 5.74, and 5.39. Formation of lanthanide complexes of type MLH3, MLH2, MLH, ML, and ML.(H2O)x (x=1,2 and 3) was perceived, and the log βmlh for various partially and fully protonated and hydrated lanthanide complexes are reported. Theoretical calculations by DFT supported the experimental results. The experimentally determined protonation constants gave the same trend of ΔG0 values obtained by DFT; also, the theoretically calculated FT‐IR, 1H, 13C NMR, electronic, and excitation spectral data are in covenant with experimental findings. The bonding behavior between the lanthanide ions and the TACH‐1,2‐HOPO explicated by implication of NBO, Morokuma Ziegler energy decomposition analysis (ETS‐NOCV), propose the Ln−L bonds are less covalent with the trend Lu>Gd>La.
Cryptographic Protocol Analysis and Compilation Using CPSA and Roletran
Authors: Ramsdell John D. 
Published: November 2021

AbstractThe Cryptographic Protocol Shapes Analyzer cpsa determines if a cryptographic protocol achieves authentication and secrecy goals. It can be difficult to ensure that an implementation of a protocol matches up with what cpsa analyzed, and therefore be sure the implementation achieves the security goals determined by cpsa.Roletran is a program distributed with cpsa that translates a role in a protocol into a language independent description of a procedure that is easily translated into an existing computer language. This paper shows how we ensure the procedure produced by Roletran is faithful to strand space semantics and therefore achieves the security goals determined by cpsa.Real implementations of cryptographic functions make use of probabilistic encryption, but cpsa will conclude that two encryptions are the same if they are constructed with the same plaintext and key. The paper concludes by showing how we ensure that executions of generated code that make use of probabilistic encryption achieve the goals determined by cpsa.
Surface defect, anomalies and b-extremization
Authors: Wang Yifan 
Published: November 2021

Abstract
Quantum field theories (QFT) in the presence of defects exhibit new types of anomalies which play an important role in constraining the defect dynamics and defect renormalization group (RG) flows. Here we study surface defects and their anomalies in conformal field theories (CFT) of general spacetime dimensions. When the defect is conformal, it is characterized by a conformal b-anomaly analogous to the c-anomaly of 2d CFTs. The b-theorem states that b must monotonically decrease under defect RG flows and was proven by coupling to a spurious defect dilaton. We revisit the proof by deriving explicitly the dilaton effective action for defect RG flow in the free scalar theory. For conformal surface defects preserving $$ \mathcal{N} $$
N
= (0, 2) supersymmetry, we prove a universal relation between the b-anomaly and the ’t Hooft anomaly for the U(1)r symmetry. We also establish the b-extremization principle that identifies the superconformal U(1)r symmetry from $$ \mathcal{N} $$
N
= (0, 2) preserving RG flows. Together they provide a powerful tool to extract the b-anomaly of strongly coupled surface defects. To illustrate our method, we determine the b-anomalies for a number of surface defects in 3d, 4d and 6d SCFTs. We also comment on manifestations of these defect conformal and ’t Hooft anomalies in defect correlation functions.
Applying the rescaling bootstrap under imputation for a multistage sampling design
Authors: Bruch Christian 
Published: November 2021

AbstractIn this paper, we propose a method that estimates the variance of an imputed estimator in a multistage sampling design. The method is based on the rescaling bootstrap for multistage sampling introduced by Preston (Surv Methodol 35(2):227–234, 2009). In his original version, this resampling method requires that the dataset includes only complete cases and no missing values. Thus, we propose two modifications for applying this method to nonresponse and imputation. These modifications are compared to other modifications in a Monte Carlo simulation study. The results of our simulation study show that our two proposed approaches are superior to the other modifications of the rescaling bootstrap and, in many situations, produce valid estimators for the variance of the imputed estimator in multistage sampling designs.