bluuebunny/crossref_metadata_2025 huggingface dataset:
The effect of high‐fidelity flow models on electromagnetic flowmeter analysis
Authors: Beck Kade J. , Barfuss Steven L. , Sharp Zachary B. , Johnson Michael C. , Moon Todd K. , Dutta Som
Published: March 2022

The current research is unclear regarding the sensitivity of the output of a magnetic flowmeter analysis to the fidelity of the simulated flow field. This study evaluates the effects of higher fidelity models on magnetic flowmeter analysis. An eddy viscosity model, second‐moment closure model, and a Large‐Eddy simulation were compared to laboratory velocity profile data 0.67D downstream of a 1.58D elbow at a Reynolds number of 34,000. The Large‐Eddy simulation results matched the laboratory velocity profile data best. The authors conclude that the fidelity of the flow field model does cause differences in the analysis of the flowmeter voltage output.
Computational analysis and in vitro evaluation of TMF 104, for its antioxidant, antimicrobial, and anticancer efficacies
Authors: Saif Ahmed , Al Shahrani Mesfer , Alshehri Mohammed , Abohassan Mohammad , Alshehri Mohammed A. , Radhakrishnan Suresh , Rajagopalan Prasanna
Published: March 2022

Benzylidene chromanones are small molecules, structurally similar to active phytochemicals. Herein, we report one novel benzylidene chromanone, TMF 104, for its bio‐efficacies. Its computational docking for Vanin‐1, antioxidant, free radical scavenging capacities, antimicrobial effects, and anticancer efficacy were analyzed. TMF 104 predicated strong binging to Vanin‐1 protein with a docking energy of −8.1 kcal/mol. The compound dose‐dependently exhibited free‐radical scavenging and antioxidant activities when tested in vitro. The compound also had remarkable activity against Salmonella typhimurium, Enterococcus faecalis, Staphylococcus aureus, and Escherichia coli with minimum inhibitory concentration values of 1.5, 2.0, 12.5, and 13.5 μg/ml, respectively. The compound was also effective against Bacillus cereus and Pseudomonas aeruginosa albeit at higher concentrations. TMF 104 dose‐dependently inhibited the proliferation of MCF‐7, NCI H460, and Caki‐1 cells with respective GI50 values of 24.51, 21.95, and 32.95 μg/ml, whereas the compound was toxic to normal Vero cells at much higher concentration of 264.70 μg/ml. The compound also aided in apoptosis and increased the sub G0/G1 phase of the cell cycle in all three cancer cells tested. Our study identified a novel, potent benzylidene analogue with potent antioxidant, antimicrobial, and anticancer activities, which drives further attention for further research.
Nitrogen‐doped carbon dots as a fluorescent probe for the highly sensitive detection of bilirubin and cell imaging
Authors: Li Ningbo , Hu Chuqian , Zhang Wenkun , Ma Rong , Zhang Liting , Qiao Jie
Published: March 2022

Nitrogen‐doped carbon dots (NCDs) with bright blue fluorescence were constructed by a hydrothermal method using sucrose and l‐proline as raw materials. The NCDs were characterized by transmitted electron microscopy, X‐ray diffraction, Fourier‐transform infrared spectrometry, X‐ray photoelectron spectroscopy, and ultraviolet‐visible absorption and fluorescence spectroscopy to investigate the morphology, elemental composition, and optical properties. The NCDs had good water solubility, high dispersibility with an average diameter of only 1.7 nm, and satisfactory optical properties with a fluorescence quantum yield of 23.4%. The NCDs were employed for the detection of bilirubin. A good linear response of the NCDs in the range 0.35–9.78 μM was obtained for bilirubin with a detection limit of 33 nM. The NCDs were also applied to the analysis of real samples, serum and urine, with a recovery of 95.34% to 104.66%. The low cytotoxicity and good biocompatibility of the NCDs were indicated by an MTT assay and cell imaging of HeLa cells. Compared with other detection systems, using NCDs for bilirubin detection was a facile and efficient method with good selectivity and sensitivity.
A facile fluorescence turn‐on biosensor customized for monitoring of protein kinase activity based on carboxylic carbon nanoparticle–peptide complexes
Authors: Feng Tingting , Yan Shuzhu , Wang Zheng , Fan Xiaohui
Published: March 2022

In this study, we present a facile and low‐cost approach for detecting protein kinase A (PKA) by assembling a purpose‐designed carboxyfluorescein (FAM)‐labelled peptide with carboxylic carbon nanoparticles (CNPs). Fluorescence of the FAM‐labelled peptide gradually decreases to a low background signal as a result of the electron transfer from CNPs to FAM‐labelled peptide via the peptide, which acts as a bridge. The reaction in the sensor in the presence of adenosine 5′‐triphosphate and PKA phosphorylates the substrate peptide and disrupts the electrostatic repulsive force between the CNPs and the peptide, therefore altering the spectroscopic signal of the system. The change in fluorescence signal was directly proportional to the PKA concentration in the range 0–1.8 U/ml with a detection limit of 0.04 U/ml. These results suggest that PKA activity can be effectively measured using the developed PKA biosensor. Moreover, the fluorescence biosensor was successfully used in the investigation of PKA in spiked human embryonic kidney (HEK) 293 cells lysates, indicating its potential applications in protein kinase‐related biochemical fundamental research.
Pharmacogenomics of cisplatin‐induced neurotoxicities: Hearing loss, tinnitus, and peripheral sensory neuropathy
Authors: Zhang Xindi , Trendowski Matthew R. , Wilkinson Emma , Shahbazi Mohammad , Dinh Paul C. , Shuey Megan M. ,   Regeneron Genetics Center, Feldman Darren R. , Hamilton Robert J. , Vaughn David J. , Fung Chunkit , Kollmannsberger Christian , Huddart Robert , Martin Neil E. , Sanchez Victoria A. , Frisina Robert D. , Einhorn Lawrence H. , Cox Nancy J. , Travis Lois B. , Dolan M. Eileen
Published: March 2022

Purpose

Cisplatin is a critical component of first‐line chemotherapy for several cancers, but causes peripheral sensory neuropathy, hearing loss, and tinnitus. We aimed to identify comorbidities for cisplatin‐induced neurotoxicities among large numbers of similarly treated patients without the confounding effect of cranial radiotherapy.

Methods

Utilizing linear and logistic regression analyses on 1680 well‐characterized cisplatin‐treated testicular cancer survivors, we analyzed associations of hearing loss, tinnitus, and peripheral neuropathy with nongenetic comorbidities. Genome‐wide association studies and gene‐based analyses were performed on each phenotype.

Results

Hearing loss, tinnitus, and peripheral neuropathy, accounting for age and cisplatin dose, were interdependent. Survivors with these neurotoxicities experienced more hypertension and poorer self‐reported health. In addition, hearing loss was positively associated with BMIs at clinical evaluation and nonwork‐related noise exposure (>5 h/week). Tinnitus was positively associated with tobacco use, hypercholesterolemia, and noise exposure. We observed positive associations between peripheral neuropathy and persistent vertigo, tobacco use, and excess alcohol consumption. Hearing loss and TXNRD1, which plays a key role in redox regulation, showed borderline significance (p = 4.2 × 10−6) in gene‐based analysis. rs62283056 in WFS1 previously found to be significantly associated with hearing loss (n = 511), was marginally significant in an independent replication cohort (p = 0.06; n = 606). Gene‐based analyses identified significant associations between tinnitus and WNT8A (p = 2.5 × 10−6), encoding a signaling protein important in germ cell tumors.

Conclusions

Genetics variants in TXNRD1 and WNT8A are notable risk factors for hearing loss and tinnitus, respectively. Future studies should investigate these genes and if replicated, identify their potential impact on preventive strategies.
Different patients, different preferences: A multicenter assessment of patients' personality traits and anxiety in shared decision making
Authors: Köther Anja K. , Büdenbender Björn , Grüne Britta , Holbach Sonja , Huber Johannes , von Landenberg Nicolas , Lenk Julia , Martini Thomas , Michel Maurice S. , Kriegmair Maximilian C. , Alpers Georg W.
Published: March 2022

Objective

Patient‐centered care and shared decision making (SDM) are generally recognized as the gold standard for medical consultations, especially for preference‐sensitive decisions. However, little is known about psychological patient characteristics that influence patient‐reported preferences. We set out to explore the role of personality and anxiety for a preference‐sensitive decision in bladder cancer patients (choice of urinary diversion, UD) and to determine if anxiety predicts patients' participation preferences.

Methods

We recruited a sample of bladder cancer patients (N = 180, primarily male, retired) who awaited a medical consultation on radical cystectomy and their choice of UD. We asked patients to fill in a set of self‐report questionnaires before this consultation, including measures of treatment preference, personality (BFI‐10), anxiety (STAI), and participation preference (API and API‐Uro), as well as sociodemographic characteristics.

Results

Most patients (79%) indicated a clear preference for one of the treatment options (44% continent UD, 34% incontinent UD). Patients who reported more conscientiousness were more likely to prefer more complex methods (continent UD). The majority (62%) preferred to delegate decision making to healthcare professionals. A substantial number of patients reported elevated anxiety (32%), and more anxiety was predictive of higher participation preference, specifically for uro‐oncological decisions (β = 0.207, p < 0.01).

Conclusions

Our findings provide insight into the role of psychological patient characteristics for SDM. Aspects of personality such as conscientiousness influence treatment preferences. Anxiety contributes to patients' motivation to be involved in pertinent decisions. Thus, personality and negative affect should be considered to improve SDM.
Uptake of genetic counseling and testing in a clinic‐based population of women with breast cancer
Authors: Wehbe Alexandra , Manning Mark , Assad Hadeel , Purrington Kristen S. , Simon Michael S.
Published: March 2022

Background

The study was conducted to evaluate racial differences in referral and uptake of genetic counseling (GC) in a clinic‐based population of women with breast cancer.

Methods

Medical records of 150 breast cancer patients at the Karmanos Cancer Institute were reviewed to determine eligibility for GC according to National Comprehensive Cancer Network guidelines, GC referral rates, and appointment completion rates. Logistic regression was used to assess the relationship between demographic and clinical factors and GC eligibility and referral.

Results

The mean age at diagnosis was 57.1 (SD 12.6) and 66% of the women were Black. There were 91 women (60.7%) eligible for GC and of those, 54 (61.4%) were referred. After multivariable analyses, factors associated with reduced eligibility were older age at diagnosis (OR = 0.91, 95% CI [0.87,0.95]) and Black race (OR = 0.37, 95% CI [0.15, 0.96]). After additional multivariable analysis, eligibility was associated with an increased likelihood of referral (OR = 5.97, 95% CI [2.29, 15.56]), however, Medicare versus private insurance was associated with a lower likelihood for referral (OR = 0.32, 95% CI [0.12–0.80]. Of those referred, 49 (76.6%) completed an appointment, and 47 had genetic testing. Women with Medicare were also less likely to complete an appointment. Race had no impact on referral or appointment completion.

Conclusions

There were no racial differences in GC referral or appointment completion in a clinic‐based sample of women with breast cancer. Further interventions are needed to promote increased referral and appointment completion for women with breast cancer who are eligible for GC.
Comprehensive evaluation of the test for 5′‐/3′‐end mRNA unbalanced expression as a screening tool for ALK and ROS1 fusions in lung cancer
Authors: Mitiushkina Natalia V. , Romanko Alexandr A. , Preobrazhenskaya Elena V. , Tiurin Vladislav I. , Ermachenkova Tatiana I. , Martianov Alexandr S. , Mulkidjan Rimma S. , Sokolova Tatiana N. , Kholmatov Maksim M. , Bizin Ilya V. , Ivantsov Alexandr O. , Yatsuk Olga S. , Zaitseva Olga A. , Iyevleva Aglaya G. , Kuligina Ekatherina Sh. , Imyanitov Evgeny N.
Published: March 2022

Background

Despite the progress in the development of next‐generation sequencing (NGS), diagnostic PCR assays remain to be utilized in clinical routine due to their simplicity and low cost. Tests for 5′‐/3′‐end mRNA unbalanced expression can be used for variant‐independent detection of translocations, however, many technical aspects of this methodology require additional investigations.

Methods

Known ALK/ROS1 fusions and 5′‐/3′‐end unbalanced expression were analyzed in 2009 EGFR mutation‐negative non‐small cell lung cancer (NSCLC) samples with RT‐PCR tests, which were optimized for the use with FFPE‐derived RNA.

Results

Variant‐specific PCR tests for 4 common ALK and 15 common ROS1 translocations detected 115 (5.7%) and 44 (2.2%) rearrangements, respectively. Virtually all samples with common ALK fusions demonstrated some level of 5′/3′ mRNA ends unbalanced expression, and 8 additional NSCLCs with rare ALK fusions were further identified by PCR or NGS among 48 cases selected based on ALK expression measurements. Interestingly, NSCLCs with unbalanced 5′‐/3′‐end ALK expression but without identified ALK translocations had elevated frequency of RAS mutations (21/40, 53%) suggesting the role of RAS activation in the alternative splicing of ALK gene. In contrast to ALK, only a minority of ROS1 translocation‐positive cases demonstrated unbalanced gene expression, with both 5′‐ and 3′‐end mRNA expression being elevated in most of the samples with translocations. Surprisingly, high ROS1 expression level was also found to be characteristic for NSCLCs with activating mutations in other tyrosine kinases such as EGFR, ALK, or MET.

Conclusions

Comprehensive ALK analysis can be performed by the test for 5′‐/3′‐end unbalanced expression with minimal risk of missing an ALK rearrangement. In contrast, the use of the test for 5′‐/3′‐end unbalanced expression for the detection of ROS1 fusions is complicated; hence, the utilization of variant‐specific PCR assays for ROS1 testing is preferable.
Patient‐reported outcomes provide prognostic information for survival in patients with diffuse large B‐cell lymphoma: Analysis of 1239 patients from the GOYA study
Authors: Huang Huang , Datye Asim , Fan Ming , Knapp Andrea , Nielsen Tina , Bottos Alessia , Paulson Joseph N. , Trask Peter C. , Efficace Fabio
Published: March 2022

Purpose

We investigated the prognostic value of pretreatment patient‐reported outcomes (PROs) in patients with diffuse large B‐cell lymphoma (DLBCL) receiving obinutuzumab/rituximab plus chemotherapy in the GOYA phase III study.

Methods

Patients completed the European Organization for Research and Treatment of Cancer Quality of Life (EORTC QLQ‐C30) and the Functional assessment of chronic illness therapy‐Lymphoma (FACT–Lym) lymphoma subscale (LYMS) during the study. PRO scales with high prognostic value were identified through Cox regression analyses of overall survival (OS) and progression‐free survival (PFS). These scales were evaluated in terms of their additional prognostic value beyond the International Prognostic Index (IPI). A preliminary assessment was performed to evaluate whether the scales provided improved patient‐risk stratification beyond IPI.

Results

One thousand two hundred and fifty‐nine patients with valid pretreatment PRO scales were included in the analyses, and complete pretreatment data were available for 1239/1414 patients (87.6%). Four PRO scales with high prognostic value were identified: FACT–Lym LYMS and EORTC QLQ‐C30 physical functioning, global health status/quality of life (QoL), and fatigue. All four scales retained significant prognostic value for OS and PFS after IPI adjustment (all p < 0.05). After adjusting for multiple clinical variables (IPI, cell of origin, BCL2 status, and total metabolic tumor volume), all four scales retained significant prognostic value (all p < 0.05) for OS. Only the EORTC QLQ‐C30 physical functioning scale was significant (p < 0.05) for PFS after adjustment for multiple clinical variables.

Conclusions

In this large population of patients with DLBCL, pretreatment PROs provided prognostic information for OS and PFS beyond the well‐established IPI.
Depression before and after diagnostic procedures among women with abnormal finding of Papanicolaou screening test
Authors: Ilic Irena , Babic Goran , Dimitrijevic Aleksandra , Grujicic Sandra Sipetic , Ilic Milena D.
Published: March 2022

Background

Some studies did find significant differences in the level of depression of women while undergoing diagnostic evaluation of an abnormal Papanicolaou screening smear, but findings were not consistent. This study aimed to assess prevalence and correlates of depression in women with abnormal cervical screening results before and after diagnostic procedures.

Methods

A cross‐sectional study was carried out during 2017 in a cohort of women with positive Papanicolaou screening test before and after diagnostic procedures (colposcopy/biopsy/endocervical curettage) at the university Clinical Centre Kragujevac, Serbia. Women completed a questionnaire about demographics, lifestyle, and other factors of interest. Also, questionnaire “Hospital Anxiety and Depression Scale” (HADS) was used immediately before and 2–4 weeks after the diagnostic procedures: a score of ≥8 on HADS‐D and HADS‐A subscales indicated depression and anxiety, respectively. Multivariate logistic regression was applied in the data analysis.

Results

The study comprised 172 women, giving a response rate of 72.3%. The mean age of the participants was 47.8 ± 11.1 years (range 23–65). The frequency of depressive symptoms was significantly higher after diagnostic procedures (48.3%) than before diagnostic procedures (37.2%) (p = 0.038). Before diagnostic procedures, older age (OR = 1.60; 95% CI = 1.09–2.34; p = 0.017), and level of anxiety according to the HADS‐A subscale (OR = 1.61; 95% CI = 1.38–1.88; p < 0.001) were significant independent predictors of depression. After diagnostic procedures, significant independent predictors of depression were urban place of residence (OR = 0.12; 95% CI = 0.03–0.47; p = 0.002) and level of anxiety according to the HADS‐A subscale (OR = 1.85; 95% CI = 1.54–2.21; p < 0.001).

Conclusion

Our study showed that older age, rural residence, and anxiety play a role in shaping the risk of depression among women undergoing additional diagnostic procedures after receiving an abnormal Papanicolaou screening result.
Effect of Bis‐Dimethylamine Substitution on DNA Binding Property and Cytotoxic Activity of Polyhydroxyxanthone
Authors: Shen Rui , Chen Yuhong , Wu Jianhua , Zhao Lihua , Yang Aihong , Kou Xiaodi
Published: March 2022

A bis‐dimethylamine substituted xanthone (Xan‐2) was obtained by cationic modification of the free C3 and C6 hydroxy groups of 1,3,6‐trihydroxyxanthone (Xan‐1) which was isolated from Polygala hongkongensis Hemsl.. The results of the spectroscopic analysis, melting profiles, electrophoretic migration, PCR assay and molecular docking indicated that the hydrophobic plane of Xan‐1 and Xan‐2 could intercalate into the DNA base pairs meanwhile the basic amine alkyl chain of Xan‐2 could bind with DNA phosphate framework via electrostatic interaction. Thus, Xan‐2 exhibited higher DNA binding affinity than Xan‐1. Further study showed that Xan‐2 could inhibit the proliferation of HeLa, SGC‐7901 and A549 cells effectively by MTT assay and induce apoptosis of HeLa cells as detected by AO/EB staining and flow cytometry assay. Interestingly, Xan‐2 exhibited selective cytotoxicity to cells, which was proved by its relatively low inhibitory effect on Raw 264.7 cell. What these studies mean is that disubstituted amine alkyl chains will play an important role in DNA binding property and cytotoxic activity, providing a direction for the development of novel potential antitumor agents.
Probing Site‐Selective Conjugation Chemistries for the Construction of Homogeneous Synthetic Glycodendriproteins
Authors: Cobo Isidro , Matheu M. Isabel , Castillón Sergio , Davis Benjamin G. , Boutureira Omar
Published: March 2022

Methods that site‐selectively attach multivalent carbohydrate moieties to proteins can be used to generate homogeneous glycodendriproteins as synthetic functional mimics of glycoproteins. Here, we study aspects of the scope and limitations of some common bioconjugation techniques that can give access to well‐defined glycodendriproteins. A diverse reactive platform was designed via use of thiol‐Michael‐type additions, thiol‐ene reactions, and Cu(I)‐mediated azide‐alkyne cycloadditions from recombinant proteins containing the non‐canonical amino acids dehydroalanine, homoallylglycine, homopropargylglycine, and azidohomoalanine.
Multiple vocal fold lesions in a single patient
Authors: Fernandez Secundino , Ferran Sol , Garaycochea Octavio
Published: March 2022

We report the case of a 48‐year‐old woman, a teacher, with recurrent severe dysphonia and multiple and different lesions at the same time in her vocal folds. The evolution of the lesions and the possible mechanism by which they have been associated in the same patient are commented.
The alpha and omega of financial risk‐tolerance assessment
Authors: Heo Wookjae , Rabbani Abed , Grable John E. , Roszkowski Michael
Published: March 2022

Over the past three decades, numerous scaling and attitudinal measurement techniques have been developed to facilitate the assessment of an individual's financial risk tolerance. Cronbach's alpha has traditionally been used as the primary measure of scale reliability for assessment tools that have been developed using classical psychometric theory. Recently, however, psychometricians have raised concerns about the ongoing use of Cronbach's alpha as a robust measure of scale reliability. In its place, some have argued that reliability estimates should be based on greatest lower bound (GLB) and omega estimations. The purpose of this paper is to describe and compare these alternative reliability measures to Cronbach's alpha for a widely used research‐focused financial risk‐tolerance scale. Using a dataset with 179,450 observations, findings from this study suggest that while estimates based on Cronbach's alpha, omega, and the GLB do differ, for the most part, reliability estimates across the measures are more similar than dissimilar.
NIR‐II Fluorescent Probe for Detecting Trimethylamine Based on Intermolecular Charge Transfer
Authors: Zhao Shuai , Xu Manman , Liu Ruixin , Xue Yonggan , Nie Jun , Chang Yincheng
Published: March 2022

A new kind of small organic NIR‐II fluorophore molecule (ZS‐1010) based on intermolecular charge transfer was developed as a NIR‐II fluorescent probe for trimethylamine (TMA) detection, which is important for the diagnosis of cardiovascular disease, chronic kidney disease and diabetes. ZS‐1010 has a strong push–pull electron system composed of electron donor unit and electron acceptor unit, exhibiting strong absorption and emission in the NIR‐II region. When mixed with TMA which possesses strong electron‐donating characteristics, the push–pull system of ZS‐1010 will be affected along with the dipole moment change, leading to the quenching of fluorescence. This is the first example of TMA fluorescent probe in the NIR‐II window showing deep penetration, fast response speed, high selectivity and pH stability.
Design and Preparation of Electrocatalysts by Electrodeposition for CO2Reduction
Authors: Liu Jiyuan , Li Pengsong , Bi Jiahui , Zhu Qinggong , Han Buxing
Published: March 2022

With the increasing emission of carbon dioxide (CO2), the conversion and utilization of CO2have become a topic of increasing concern. Electrochemical CO2reduction reaction (CO2RR) is an attractive and sustainable approach for solving energy and environmental problems. Design of efficient catalysts is crucial for achieving highly efficient CO2RR. Different methods to prepare catalysts have been reported and used. Among them, electrodeposition is one of the common approaches, which has some obvious advantages, such as requiring simple equipment, environmentally benign. Especially, it can direct deposit catalysts on different substrates to prepare electrodes for CO2RR. In this review, we discuss recent advances in design and preparation of the catalysts by electrodeposition and their applications in CO2RR. Furthermore, the perspective of this promising area is also discussed.
Development of a novel HPLC‐ESI‐MS/MS method to analyze the stereoselective pharmacokinetics and tissue distribution of isoconazole enantiomers in rats
Authors: Zhu Yuanyuan , Wang Lina , Guo Guoxian , Tang Jing , Yu Jia
Published: March 2022

Isoconazole with an asymmetrical carbon is a broad‐spectrum antimicrobial imidazole, but there is still lack of relevant report about the potential enantioselectivity in biological samples. The object of this research was to develop and validate a sensitive and effective high performance liquid chromatography‐electrospray ionization coupled with tandem mass spectrometry (HPLC‐ESI‐MS/MS) method for stereoselective separation and determination of isoconazole enantiomers in Sprague‐Dawley (SD) rat plasma and tissues. The greater enantioseparation of isoconazole enantiomers was obtained on a Chiralpak IC column with a mobile phase consisted of acetonitrile‐10 mM aqueous ammonium acetate (90:10, v/v) under the reversed‐phase mode. Subsequently, the studied compounds and internal standard (IS) were detected on a multiple reaction monitoring (MRM) mode with positive electrospray ionization source. The experimental and theoretical Electronic Circular Dichroism (ECD) spectra were employed to confirm the absolute configuration of isoconazole enantiomers. Eventually, after full method validation, the newly developed method was successfully applied to the study of enantioselectivity in plasma and tissues in SD rats. Results illustrated that the enantioselective differences in plasma were observed for the evidence that the concentrations of S‐(−)‐isoconazole were always higher than R‐(+)‐isomer. In terms of tissue distribution, liver, kidney, lung, spleen, and small intestine were the mainly distributed tissues and then followed by heart and muscle. This is the first study to reveal the stereoselective behavior of isoconazole enantiomers in vivo, which also provides reliable and valuable reference for further elucidating the enantioselective metabolisms of isoconazole enantiomers.
Systematic Simulation Strategy of Plasma Methane Pyrolysis for CO2‐Free H2
Authors: Magazova Aliya , Böddeker Simon , Bibinov Nikita , Agar David W.
Published: March 2022

Recently, the direct conversion of methane into hydrogen using cold plasma reactors has attracted increasing attention, since hydrogen has considerable potential as a future feedstock in the steel and chemical industries. However, the simulation of plasma pyrolysis reactors is extremely complex due to the vast temporal and spatial ranges of the variables involved and steep gradients. Previously, methane pyrolysis has been meticulously modeled by 0D simulations, and 3D plasma modeling has been largely confined to Argon systems. In this paper, a systematic methodology is presented, which provides an expedient and efficient hierarchy of 0D to 3D simulations, in order to approximate the methane pyrolysis simulation of a plasma reactor in its entirety. Various simulation tools are applied in a coordinated and pragmatic manner. The results show that the proposed synergy allows simplification of the reaction set and arc characteristics, significantly reducing the runtime required for the simulations.
Conjugates of Tacrine with Salicylamide as Promising Multitarget Agents for Alzheimer's Disease
Authors: Grishchenko Maria V. , Makhaeva Galina F. , Burgart Yanina V. , Rudakova Elena V. , Boltneva Natalia P. , Kovaleva Nadezhda V. , Serebryakova Olga G. , Lushchekina Sofya V. , Astakhova Tatiana Y. , Zhilina Ekaterina F. , Shchegolkov Evgeny V. , Richardson Rudy J. , Saloutin Victor I.
Published: March 2022

New conjugates of tacrine and salicylamide with alkylene spacers were synthesized and evaluated as potential multifunctional agents for Alzheimer's disease (AD). The compounds exhibited high acetylcholinesterase (AChE, IC50 to 0.224 μM) and butyrylcholinesterase (BChE, IC50 to 0.0104 μM) inhibitory activities. They were also rather poor inhibitors of carboxylesterase, suggesting a low tendency to exert potential unwanted drug‐drug interactions in clinical use. The conjugates were mixed‐type reversible inhibitors of both cholinesterases and demonstrated dual binding to the catalytic and peripheral anionic sites of AChE in molecular docking that, along with experimental results on propidium iodide displacement, suggest their potential to block AChE‐induced β‐amyloid aggregation. The new conjugates exhibited high ABTS.+‐scavenging activity. N‐(6‐(1,2,3,4‐Tetrahydroacridin‐9‐ylamino)hexyl)salicylamide is a lead compound that also demonstrates metal chelating ability toward Cu2+, Fe2+ and Zn2+. Thus, the new conjugates have displayed the potential to be multifunctional anti‐AD agents for further development.
Cross‐domain opinion classification via aspect analysis and attention sharing mechanism
Authors: Singh Rahul Kumar , Sachan Manoj Kumar , Patel Ram Bahadur
Published: March 2022

The purpose of cross‐domain opinion classification is to leverage useful information acquired from the source domain to train a classifier for opinion classification in the target domain, which has a huge amount of unlabeled data. An opinion classifier trained on a specific domain usually acts poorly, when directly employed to another domain. Annotating the data for all the domains is a laborious and costly process. The majority of available approaches are centered on identifying invariant features among domains. Unluckily, they are unable to properly capture the context within the sentences and better utilization of unlabeled data. To properly address this issue, we propose an aspect‐based attention model for cross‐domain opinion classification. By incorporating knowledge of aspects and sentences, the proposed model provides a transfer mechanism for better‐transferring opinions among domains. We introduce two learning networks, first learning network aims to recognize the shared features between domains, while the purpose of the second learning network is to extract the information from the aspects by utilizing shared words as a bridge. We benefit from BERT and bidirectional gated recurrent unit to get a deep understanding and deep level semantic information of the text. Further, the joint attention learning mechanism is performed for these two learning modules so that the aspects and sentences can impact the resulting opinion expression. In addition, we introduce a gradient reversal layer to obtain invariance features. The comprehensive experiments are performed on Amazon multidomain product datasets and show the effectiveness and significance of the proposed model over state‐of‐the‐art techniques.
Mechanism of Oxygen Reduction Reaction in Alkaline Medium on Nitrogen‐Doped Graphyne and Graphdiyne Families: A First Principles Study
Authors: Das Bikram Kumar , Sen Dipayan , Chattopadhyay K. K.
Published: March 2022

Using extensive first principles protocols, a systematic investigation is performed to probe the oxygen reduction reaction (ORR) mechanism on nitrogen (N) doped graphynes (Gys, e. g. αGy, βGy, γGy and 6,6,12Gy) and graphdiyne (Gdy) in alkaline medium. We considered both associative and dissociative pathways, as well as two distinct intermediate forks for each of them depending on the first protonation site(s). Following the dissociative approach, the activation energy to form an O2 dissociated configuration is found as a function of the distances migrated by the O atoms over the catalyst surface and the amount of charge transferred from the C atoms linked to N. N doped αGy and 6,6,12Gy emerged as the best electrocatalyst comparing both pathways having lowest overpotentials of 0.88 and 0.82 V, respectively. The rate‐limiting steps for the two different intermediate routes are observed to be dependent on the first protonation site(s) and related to the desorption of the OH radical from the sp hybridized C atom site(s) linked to N. Hence, the OH adsorption energy is identified as a descriptor for the efficiency of the ORR for the considered systems. The stabilities of the ORR intermediates are further elaborated in terms of pH and electrode potential.
Enzymatic Noncovalent Synthesis for Targeting Subcellular Organelles
Authors: Zhang Qiuxin , Tan Weiyi , Xu Bing
Published: March 2022

Enzymatic noncovalent synthesis (ENS) exploits enzymatic reactions to produce spatially organized higher‐order supramolecular assemblies that modulate cellular processes. While ENS is a general mechanism to create higher‐order assemblies of proteins for diverse cellular functions, the exploration of ENS of other bioactive molecules, such as peptides or small organic molecules, is rather limited. Since ENS generates non‐diffusive supramolecular assemblies locally, it provides a unique approach to targeting subcellular organelles. In this Review, we highlight the recent progress of the application of ENS of peptide assemblies for targeting subcellular organelles. After a brief introduction of the concept of ENS, we introduce the case of generating artificial filaments by ENS in cell cytosol, then discuss the use of ENS for targeting endoplasmic reticulum, mitochondria, Golgi apparatus, and lysosomes, and finally we describe the targeting of nucleus by ENS. We hope to illustrate the promise of ENS, as a localized molecular process in an open system, for understanding diseases, controlling cell behaviors, and developing new therapeutics.
Solid‐State Assembly by Chelating Chalcogen Bonding in Quinodimethane Tetraesters Fused with a Chalcogenadiazole
Authors: Ishigaki Yusuke , Asai Kota , Jacquot de Rouville Henri‐Pierre , Shimajiri Takuya , Hu Johnny , Heitz Valérie , Suzuki Takanori
Published: March 2022

In contrast to p‐quinodimethane tetraesters, which undergo facile polymerization due to their diradical character, newly synthesized 1 and 2 consisting of a chalcogenadiazole fused to a p‐naphthoquinodimethane tetraester are thermodynamically stable due to butterfly‐shaped deformation. Such a folded molecular structure is also favorable for chalcogen bond (ChB) formation through intermolecular close contacts between a chalcogen atom (E: Se or S) and the oxygen atoms of ester groups in a crystal. The less‐explored chelating‐ChB through a C=O⋅⋅⋅E⋅⋅⋅O=C contact [Se⋅⋅⋅O: 2.94–3.37 Å] is the key supramolecular synthon for the formation of a one‐dimensional rod‐like assembly in a crystal, which is commonly observed in selenadiazole‐tetraesters (1) with OMe, OEt, and OiPr groups. The formation of inclusion cavities between the rods shows that 1 could serve as solid‐state host molecules for clathrate formation, as found in a hexane‐solvated crystal. In contrast, thiadiazole‐tetraesters (2) are less suitable for the formation of a rod‐like assembly since the ChB involving S is less effective, and thus is overwhelmed by weak hydrogen bonds through C−H⋅⋅⋅O contacts.
Covalent Organic Frameworks Doped with Different Ratios of OMe/OH as Fluorescent and Colorimetric Sensors
Authors: Yang Jilu , Cao Yuping , Si Wenbo , Zhang Jin , Wang Jiemin , Qu Yi , Qin Wenwu
Published: March 2022

Improving the luminescence properties of covalent organic frameworks (COFs) has always been an important issue. Here, a series of COFs (([OMe]x−TzDa (TzDa is composed only by monomerics Tz and Da, OMe represents the incorporation of monomeric Dm)) with different ratios of OMe and OH were designed and synthesized. The photochemical behavior of [OMe]x−TzDa changed significantly due to the synergistic effect of aggregation induced emission (AIE), intramolecular charge transfer (ICT), and excited‐state intramolecular proton transfer (ESIPT) effects. [OMe]2−TzDa, which contained a ratio of 2/1 of OMe/OH, showed the strongest fluorescence emission in water and the best linear relationship for the detection of pH. Furthermore, [OMe]2−TzDa was used to monitor HCl and NH3 gases and showed a color change, visible to the naked eye. Therefore, a “confidential pigment” was successfully made. Moreover, [OMe]2−TzDa was also applied to detect N2H4. The work indicates the [OMe]2−TzDa can serve as the first fluorescence sensor to detect pH, HCl and NH3 gases, which also shows a good response to N2H4.
A rapid method for the assessment of the vitality of microorganisms using flow cytometry
Authors: Bouix Marielle , Ghorbal Sarrah , Picque Daniel , Perret Bruno , Saulou‐Bérion Claire
Published: March 2022

Cultivability, viability, and vitality make it possible to characterize the behavior of a cellular population. Vitality was assessed using the kinetic parameters of specific metabolisms depending on whether the strains were used, for example, for the acidification of lactic acid bacteria or for CO2 production in fermenting yeasts. However, these methods are time‐consuming. We developed a cytometric descriptor based on the energy‐dependent extrusion of carboxyfluorescein from cells, subsequent to carboxyfluorescein diacetate staining, and compared it to the measurements of metabolic activities of various bacteria and yeasts. For all of the microorganisms tested, the cytometric descriptor ΔFI15 was well correlated with the results of the metabolic measurements and, moreover, has the advantage of being easier and faster to use than metabolic methods. It can be very useful for evaluating the vitality of the starters before inoculation in industrial processes.
Optimizing detection of erythropoietin receptor agonists from dried blood spots for anti‐doping application
Authors: Heiland Carmel E. , Ericsson Magnus , Pohanka Anton , Ekström Lena , Marchand Alexandre
Published: March 2022

The World Anti‐Doping Agency (WADA) has recently implemented dried blood spots (DBSs) as a matrix for doping control. However, specifications regarding the analysis of the class of prohibited substances called erythropoietin (EPO) receptor agonists (ERAs) from DBSs are not yet described. The aim of this study was to find optimal conditions (sample volume and storage) to sensitively detect endogenous erythropoietin (hEPO) and prohibited ERAs from DBSs and compare detection limits to WADA‐stipulated minimum required performance levels (MRPLs) for ERAs in serum/plasma samples. Venous whole blood was spotted onto Whatman 903 DBS cards with primarily 60 μl of blood, but various volumes from 20 to75 μl were tested. All samples were immunopurified with MAIIA EPO Purification Gel kit (EPGK) and analysed with sodium N‐lauroylsarcosinate polyacrylamide gel electrophoresis (SAR‐PAGE) and Western blot. Sixty‐microliter DBSs allowed the detection of the four main ERAs (BRP, NESP, CERA and EPO‐Fc) at concentrations close to WADA's MRPLs described for 500 μl of serum/plasma. Different storage temperatures, from −20°C to 37°C, were evaluated and did not affect ERA detection. A comparison of the detection of endogenous EPO from the different anti‐doping matrices (urine, serum and DBSs produced from upper arm capillary blood) from five participants for 6 weeks was performed. Endogenous EPO extracted from DBSs showed intra‐individual variations in male and female subjects, but less than in urine. Doping controls would benefit from the stability of ERAs on DBSs: It can be a complementary matrix for ERA analysis, particularly in the absence of EPO signals in urine.
Associating life stages and sexes of Nearctic Polycentropus Curtis, 1835 (Trichoptera: Polycentropodidae) using mitochondrial DNA barcoding
Authors: Orfinger Alexander B. , Morse John C. , Hix Raymond L.
Published: March 2022

Alpha taxonomy of caddisflies (order Trichoptera) is based primarily on male genital morphology. As such, associations of adult females and other life stages typically require conclusive association with the species’ identifiable male. The aim of this study was to use molecular methods to associate females and larvae of Polycentropus species represented in the Nearctic. Analysis of mtCOI sequences using distance‐ and tree‐based methods resulted in the association of larvae for 14 species of Polycentropus (P. alabamensis Hamilton, Harris & Lago, 1990, P. blicklei Ross & Yamamoto 1965, P. carlsoni Morse 1971, P. carolinensis Banks 1905, P. colei Ross 1941, P. confusus Hagen 1861, P. denningi Smith 1962, P. elarus Ross 1944, P. gertschi Denning 1950, Polycentropus halidus Milne 1936, P. maculatus Banks 1908, P. pentus Ross 1941, P. rickeri Yamamoto 1966, and P. variegatus Banks 1900) and females for 2 species (P. carolinensis and P. chelatus Ross & Yamamoto 1965). Searches for, and descriptions of, diagnostic morphological characters for these previously unidentifiable life forms are now possible. The identity of the larva of P. centralis Banks, 1914 is confirmed and some interesting phylogenetic relationships and a possible cryptic species and potential synonyms are implied in the results. Targets for future immature‐ and female–male associations are discussed along with a preliminary assessment of morphological differences among larvae.
NT‐ProBNP and high‐sensitivity troponin T as screening tests for subclinical chronic heart failure in a general population
Authors: Averina Maria , Stylidis Michael , Brox Jan , Schirmer Henrik
Published: March 2022

Aims

The aim of this study was to establish age‐specific and sex‐specific cut‐off values for N‐terminal pro‐brain natriuretic peptide (NT‐proBNP) and high‐sensitivity troponin T (hs‐troponin T) in healthy subjects and assess cardiac biomarkers as screening tools for subclinical heart failure (HF) in a general population.

Methods and results

Altogether, 1936 participants were randomly selected from the general population Tromsø 7 study in Northern Norway. Diagnostic accuracy (sensitivity, specificity, and negative and positive predictive value) of cardiac markers for echocardiographically defined subclinical HF was evaluated. The receiver‐operating characteristic analysis showed that areas under the curve were relatively low (under 0.75) for both NT‐proBNP and hs‐troponin T, suggesting that the diagnostic accuracy of these biomarkers for subclinical HF was not excellent, especially for mild forms of HF and younger age group 40–49 years. Sex‐specific and age‐specific cut‐offs for hs‐troponin T (99th percentiles) and NT‐proBNP (97.5th percentiles) were established in healthy subjects from the same general population. The sex‐specific and age‐specific cut‐offs for NT‐proBNP had higher specificity for subclinical HF compared with the previously established single cut‐off 125 pg/mL. Age‐specific cut‐off for hs‐troponin T (18 ng/L) for men ≥60 years had also higher specificity than the single cut‐off 14 ng/L. These cut‐offs had high specificity, but low sensitivity, that makes hs‐troponin T and NT‐proBNP good biomarkers to rule in HF in case of a positive test, but not good enough to rule out all unrecognized HF due to false negative results.

Conclusions

N‐terminal pro‐brain natriuretic peptide and hs‐troponin T are suboptimal screening tools for subclinical HF in a general population due to low sensitivity.
Cassava (Manihot esculenta) dual use for food and bioenergy: A review
Authors: Fathima Anwar Aliya , Sanitha Mary , Tripathi Leena , Muiruri Samwel
Published: March 2022

Cassava (Manihot esculenta. Crantz) is a starch‐rich, woody tuberous, root crop important for food, with little being done to investigate its potential as a bioenergy crop despite its enormous potential. The major bottleneck in the crop being able to serve this dual role is the competition of its storage roots for both purposes. The major cassava production regions primarily use the tuberous roots for food, and this has resulted in its neglect as a bioenergy crop. The use of non‐food cassava parts as a feedstock in cellulosic biofuel production is a promising strategy that can overcome this challenge. However, in non‐tuber parts, most of the sugars are highly sequestered in lignin complexes making them inaccessible to bacterial bioconversion. Additionally, cassava production in these major growing areas is not optimal owing to several production constraints. The challenges affecting cassava production as a food and bioenergy crop are interconnected and therefore need to be addressed together. Cassava improvement against biotic and abiotic stresses can enhance productivity and cater for the high demand of the roots for food and bioenergy production. Furthermore, increased production will enhance the usability of non‐food parts for bioenergy as the bigger goal. This review addresses efforts in cassava improvement against stresses that reduce its productivity as well as strategies that enhance biomass production, both important for food and bioenergy. Additionally, prospective strategies that could ease bioconversion of cassava for enhanced bioenergy production are explored.
Integrated transcriptomic and proteomic characterization of a chromosome segment substitution line reveals a new regulatory network controlling the seed storage profile of soybean
Authors: Han Xue , Li Jiapeng , Zhao Yabin , Zhang Zhanguo , Jiang Hongwei , Wang Jinxing , Feng Xuezhen , Zhang Yu , Du Ziyue , Wu Xiaoxia , Chen Qingshan , Qi Zhaoming
Published: March 2022

Soybean is a major crop that provides oil and protein worldwide. Soybean products have been consumed for centuries in many different kinds of food. The regulatory network that controls the accumulation of fatty acids (FAs) and storage proteins (SSPs) in seeds is poorly understood. To gain new insights into the molecular mechanisms that contribute to high‐quality seeds, seed FA and SSP contents were analyzed for the effects of chromosome segment substitution in a wild soybean line (CSSL). High‐throughput transcriptomics and tandem mass tag (TMT)‐based quantitative proteomics were performed on the dry seeds of the CSSL and parent lines. In total, 665 differentially expressed genes (DEGs) and 83 differentially accumulated proteins (DAPs) were identified. Of these 27 DEGs and 23 DAPs were found to regulate the seed storage profile. These genes encode proteins involved in photosynthesis, protein processing, protein sorting, and storage protein accumulation. Data are presented showing that FA synthesis was decreased by the regulation of SSP‐accumulation‐related genes and proteins. Taken together, the results provide new insights into the regulation network involved in the accumulation of seed storage compounds involving both source and sink processes that may be used as markers in future soybean breeding programs.