bluuebunny/crossref_metadata_2025 huggingface dataset:
Resistance exercise and low‐level laser therapy improves grip strength and morphological aspects in the ankle joint of Wistar rats with experimental arthritis
Authors: Retameiro Ana Caroline Barbosa , Neves Morgana , Tavares Alana Ludemila de Freitas , Boaro Carolina De Toni , Rodriguez Diego Francis Saraiva , Leal Taciane Stein da Silva , Costa Rose Meire , Bertolini Gladson Ricardo Flor , Ribeiro Lucinéia de Fátima Chasko
Published: October 2022

Rheumatoid arthritis (RA) is an inflammatory disease mainly affecting synovial joints. Photobiomodulation through low‐level laser therapy (LLLT) and resistance exercise may improve the inflammatory process. Therefore, we analyzed the effects of resistance exercise, LLLT, and the combination of both treatments on hind paw grip strength and ankle joint histomorphometric aspects of Wistar rats subjected to experimental RA. A total of 64 male Wistar rats were divided into eight groups: control, control LLLT, control exercise, control LLLT and exercise, arthritis, arthritis LLLT, arthritis exercise, and arthritis LLLT and exercise groups. The experimental RA was induced by a complete Freund's adjuvant injection into the knee joint cavity. Climbing exercises and LLLT (660 nm; 5 J/cm2 per point) were performed as the treatment. In addition, muscle strength was evaluated using the grip strength test, and morphometric evaluations were performed on the ankle joint. Generalized mixed models and multivariate analysis of variance tests were used for statistical analysis. Statistical significance was set at a p‐value of .05. Arthritis LLLT, exercise, and LLLT and exercise had positive effects on grip strength between the groups (F[7.56] = 5.8, p < .004) and within the groups (F[4.3] = 9.9, p < .002) throughout the evaluations. Morphometry revealed degenerative lesions in the ankle joint as subintima with angiogenesis, inflammatory cells, flocculated articular cartilage, chondrocyte disorganization, and pannus in the arthritis group (p < .001). The treated groups exhibited morphological characteristics similar to those of the control group. LLLT and resistance exercise restored muscle strength and morphological aspects of the ankle joint in rats with experimentally induced RA.
SAR exploration of the non‐imidazole histamine H3 receptor ligand ZEL‐H16 reveals potent inverse agonism
Authors: Wágner Gábor , Mocking Tamara A. M. , Ma Xiaoyuan , Slynko Inna , Da Costa Pereira Daniel , Breeuwer Robin , Rood Niek J. N. , van der Horst Cas , Vischer Henry F. , de Graaf Chris , de Esch Iwan J. P. , Wijtmans Maikel , Leurs Rob
Published: October 2022

Histamine H3 receptor (H3R) agonists without an imidazole moiety remain very scarce. Of these, ZEL‐H16 (1) has been reported previously as a high‐affinity non‐imidazole H3R (partial) agonist. Our structure‐activity relationship analysis using derivatives of 1 identified both basic moieties as key interaction motifs and the distance of these from the central core as a determinant for H3R affinity. However, in spite of the reported H3R (partial) agonism, in our hands, 1 acts as an inverse agonist for Gαi signaling in a CRE‐luciferase reporter gene assay and using an H3R conformational sensor. Inverse agonism was also observed for all of the synthesized derivatives of 1. Docking studies and molecular dynamics simulations suggest ionic interactions/hydrogen bonds to H3R residues D1143.32 and E2065.46 as essential interaction points.
Effects of the Pulsed Electromagnetic Fields on Experimental Periodontitis and Estrogen Deficiency
Authors: Bernardo Daniella V. , Ferreira Camila L. , Nunes Camilla M. M. , Tricoly Taina da S. , de Moura Nicole B. , Santamaria Mauro P. , De Marco Andrea C. , Jardini Maria A. N.
Published: October 2022

Periodontitis is an inflammatory disease resulting from a complex polymicrobial infection that causes tissue destruction in susceptible individuals. Osteoporosis has been associated with greater clinical attachment loss in patients with periodontitis. Experimental studies have shown positive results in the treatment of osteoporosis through pulsed electromagnetic field (PEMF) stimulation. The aim of this study was to evaluate the effects of PEMF in the presence of estrogen deficiency associated with periodontitis, verifying its role in bone metabolism and in the inflammatory response. Sixty rats were divided into four groups: Sham surgery + ligature‐induced periodontitis (P); Sham surgery + ligature‐induced periodontitis + PEMF therapy (P + PEMF); Ovariectomy surgery + ligature‐induced periodontitis (P + OVX); Ovariectomy surgery + ligature‐induced periodontitis + PEMF therapy (P + OVX + PEMF). The area of bone loss in the furcation region (BL), connective tissue attachment loss (CTAL) and alveolar bone loss (ABL), BV/TV and BMD were evaluated. In addition to immunohistochemical labelling of RANKL, OPG, and TRAP and the inflammatory response of interleukin (IL)‐1b, IL‐6, TNF‐α, IL‐10, and vascular endothelial growth factor. P + OVX showed significant BL in relation to P + PEMF and the greatest CTAL and ABL. P + OVX and P + OVX + PEMF showed a significant reduction in BV/TV (%). P and P + PEMF showed a significantly lesser amount of Tb.Sp (mm) while P + OVX and P + OVX + PEMF showed a lesser of Tb.N. P + PEMF had the greatest BMD. P + OVX presented higher RANKL and lower OPG immunolabeling than other groups. P + PEMF and P + OVX + PEMF showed a reduction on all biomarkers evaluated. The application of PEMF seems to attenuate the effects of bone loss in the presence of periodontitis and ovariectomy. © 2022 Bioelectromagnetics Society.
miR‐222 exerts negative regulation on insulin signaling pathway in 3T3‐L1 adipocytes
Authors: Bibiloni Pere , Pomar Catalina A. , Palou Andreu , Sánchez Juana , Serra Francisca
Published: October 2022

Increased miR‐222 levels are associated with metabolic syndrome, insulin resistance, and diabetes. Moreover, rats fed an obesogenic diet during lactation have higher miR‐222 content in breast milk and the offspring display greater body fat mass and impaired insulin sensitivity in adulthood. In order to investigate the molecular mechanisms involved and to dissect the specific effects of miR‐222 on adipocytes, transfection with a mimic or an inhibitor of miR‐222 has been conducted on 3T3‐L1 preadipocytes. 3T3‐L1 cells were transfected with either a mimic or an inhibitor of miR‐222 and collected after 2 days (preadipocytes) or 8 days (mature adipocytes) for transcriptomic analysis. Results showed a relevant impact on pathways associated with insulin signaling, lipid metabolism and adipogenesis. Outcomes in key genes and proteins were further analyzed with quantitative reverse transcription polymerase chain reaction and Western Blotting, respectively, which displayed a general inhibition in important effectors of the identified routes under miR‐222 mimic treatment in preadipocytes. Although to a lesser extent, this overall signature was maintained in differentiated adipocytes. Altogether, miR‐222 exerts a direct effect in metabolic pathways of 3T3‐L1 adipocytes that are relevant to adipocyte function, limiting adipogenesis and insulin signaling pathways, offering a mechanistic explanation for its reported association with metabolic diseases.
Biotechnological production of polyphosphate from industrial wash water
Authors: Fees Jana , Christ Jonas J. , Willbold Sabine , Blank Lars M.
Published: October 2022

Phosphate is mined from phosphate rock, which is a limited resource on a human time scale. For a sustainable phosphate supply, strategies for efficient use and recycling of phosphate must be developed. A German chemical company produces annually wash water containing phosphate and other inorganic substances (e.g., sodium, potassium, sulfate, and chloride) at a ton scale. Chemical precipitation is mostly used for phosphate removal. In this study, a biotechnological process utilizing Saccharomyces cerevisiae to upcycle phosphate‐containing wastewater into pure sodium polyphosphate in powder form was developed. The process comprises fermentation and downstream processing (polyphosphate yields: 25% and 36%, respectively). The polyphosphate quality was independent of the wash water composition. Polyphosphate with a purity of 23% molar ratio Na to Na, K, and Mg of > 90%, and with an average chain length of 12.5 phosphate subunits was produced. The upcycled polyphosphate can be reused compared to phosphate fertilizer in many different applications. Overall, the here developed process can contribute to truly slowing down phosphate mining and finally enable a sustainable utilization of phosphate. Thereby, the benefit of the process is the cascade use of phosphate, reducing the need for phosphate rock before the phosphate ends up in the soil and ultimately in the sea.
Insights into business strategies for reducing food waste in the Australian food industry
Authors: Somlai Roland
Published: October 2022

A significant amount of food produced for human consumption is lost or wasted worldwide. To prevent and reduce food waste, the food industry needs a productive and profitable approach. Such approaches often entail businesses making decisions that utilise and integrate sustainability tools. Integrating tools into businesses can inform their sustainability strategies and activities. This sustainability‐driven opportunity indicates a need to gain insights into business strategies for reducing food waste and the tools used to do so. The current study reviews these strategies and tools by examining publicly available Australian food industry documents. Based on an analysis of secondary sources, this review identified 40 food businesses and revealed their various strategies for reducing food waste. The review found that several businesses use various strategies to reduce food waste, including sustainable farming, diverting waste from landfills and donating unsold food. However, preventative strategies for surplus food creation have received less attention in addressing the causes of food waste. Interestingly, little published information on the tools contributing to more sustainable food production. The review's findings can provide practical implications and guidelines through a more nuanced understanding of food waste strategies. The conclusion also explains the study's limitations and suggests further research areas.
Data science knowledge integration: Affordances of a computational cognitive apprenticeship on student conceptual understanding
Authors: Sánchez‐Peña Matilde , Vieira Camilo , Magana Alejandra J.
Published: October 2022

This study implements a computational cognitive apprenticeship framework for knowledge integration of Data Science (DS) concepts delivered via computational notebooks. This study also explores students' conceptual understanding of the unsupervised Machine Learning algorithm of K‐means after being exposed to this method. The learning of DS methods and techniques has become paramount for the new generations of undergraduate engineering students. However, little is known about effective strategies to support student learning of DS and machine learning (ML) algorithms. The research questions are: How do students conceptualize their understanding of an unsupervised ML method after engaging with interactive visualizations designed using the computational cognitive apprenticeship approach? How do the affordances of the interactive visualizations support or hinder student knowledge integration of an unsupervised machine learning method? Design‐based research allowed for the iterative design, implementation, and validation of the pedagogy in the context of a working classroom. For this, data collection methods often take the form of student artifacts. We performed a qualitative content analysis of students' written responses and reflections elicited during the learning process. Results suggest that the computational cognitive apprenticeship promoted knowledge integration. After interacting with the computational notebooks, most students had accurate conceptions of the goal and the nature of the method and identified factors affecting the output of the algorithm. Students found it useful to have a concrete representation of the method, which supported its conceptual understanding and showcased the acquisition of strategic knowledge for its appropriate execution. However, we also identified important misconceptions students held about the algorithm.
Mimicking Natural Metabolisms: Cell‐Free Flow Preparation of Dopamine
Authors: Donzella Silvia , Colacicco Agostina , Nespoli Luca , Contente Martina L.
Published: October 2022

The biosynthesis of dopamine (DA) from L‐tyrosine as starting material is an excellent yet challenging strategy. Here we developed a versatile, multi‐enzymatic platform for the biocatalytic preparation of DA in a continuous mode with excellent conversion (90 %) and reaction time (45 min). The system exploits the immobilization of a decarboxylase from Bacillus pumilis (Fdc) and a tyrosinase from Agaricus bisporus (Tyr), which were combined to mimic the in‐vivo synthesis of DA (both primary and secondary metabolisms) giving rise to an efficient strategy with a considerable reduction of process associated costs and environmental impact. To enhance the system automation, an in‐line purification via catch‐and‐release procedure was added.
Impact of Peptide Sequences on Their Structure and Function: Mimicking of Virus‐Like Nanoparticles for Nucleic Acid Delivery
Authors: Jana Poulami , Samanta Krishnananda , Ehlers Martin , Zellermann Elio , Bäcker Sandra , Stauber Roland H. , Schmuck Carsten , Knauer Shirley K.
Published: October 2022

We rationally designed a series of amphiphilic hepta‐peptides enriched with a chemically conjugated guanidiniocarbonylpyrrole (GCP) unit at the lysine side chain. All peptides are composed of polar (GCP) and non‐polar (cyclohexyl alanine) residues but differ in their sequence periodicity, resulting in different secondary as well as supramolecular structures. CD spectra revealed the assembly of β‐sheet‐, α‐helical and random structures for peptides 1, 2 and 3, respectively. Consequently, this enabled the formation of distinct supramolecular assemblies such as fibres, nanorod‐like or spherical aggregates. Notably, all three cationic peptides are equipped with the anion‐binding GCP unit and thus possess a nucleic acid‐binding centre. However, only the helical (2) and the unstructured (3) peptide were able to assemble into small virus‐like DNA‐polyplexes and effectively deliver DNA into cells. Notably, as both peptides (2 and 3) were also capable of siRNA‐delivery, they could be utilized to downregulate expression of the caner‐relevant protein Survivin.
Renewable Power for Electrocatalytic Generation of Syngas: Tuning the Syngas Ratio by Manipulating the Active Sites and System Design
Authors: Leverett Josh , Khan Muhammad Haider Ali , Tran‐Phu Thanh , Tricoli Antonio , Hocking Rosalie K. , Yun Sung Lai Jimmy , Dai Liming , Daiyan Rahman , Amal Rose
Published: October 2022

Achieving decarbonization through zero net CO2emissions requires commercially viable application of waste CO2, throughout the transition to renewable and low‐carbon energy sources. A promising approach is the electrochemical carbon dioxide reduction reaction (CO2RR), which when powered with renewable electricity sources, provides a pathway for the conversion of intermittent renewable energy and waste CO2into value‐added chemicals and fuels. However, as CO2RR is accompanied by the competing hydrogen evolution reaction (HER) due to the presence of water, an opportunity is presented to generate a mixture of CO and H2, also known as synthesis gas or syngas – the building block of various oxy‐hydrocarbon products. The aim of this review is to analyze both Power‐to‐CO and Power‐to‐Syngas studies, in order to classify and discuss the active sites for both CO and H2generation through a new lens, providing insights into the structure‐activity correlations and facilitating the design of more active syngas electrocatalysts in the future. Through an evaluation of the economic viability of syngas generation, we determine that the carbon capture cost is a key parameter, with improvements in catalyst activity, catalyst impurity tolerance, and electrolyzer technology necessary for significant improvement in the economics of electrocatalytic syngas generation.
The Role of Buffer, Pyridoxal 5’‐Phosphate and Light on the Stability of the Silicibacter Pomeroyi Transaminase
Authors: Merz Luisa M. , van Langen Luuk M. , Berglund Per
Published: October 2022

Transaminases are pyridoxal 5’‐phosphate (PLP)‐dependent enzymes that transfer amino‐functions. The transaminase from Silicibacter pomeroyi (SpATA) exhibits a broad substrate spectrum. In this work we examined the effect of different conditions (light, buffer and PLP‐concentration) on the stability of SpATA, as well as the causes for these effects. The enzyme was stored either in TRIS or CHES with 0–10 mM added PLP at 22 °C. The samples were either kept dark or they were exposed to light. The results show that invariably, all samples kept in darkness exhibited longer half‐life times than the ones exposed to light. An increase in the half‐life from 8 h to 720 h could be achieved solely by keeping the sample dark. Especially samples in CHES buffer inactivated faster in light the more PLP was present, due to the degradation of PLP. In TRIS however, an imine‐bond between TRIS and PLP protects PLP from degradation.
Rapid Screening of Mechanistic Pathways for Oxygen‐Reduction Catalysts
Authors: Exner Kai S.
Published: October 2022

Oxygen reduction reaction (ORR) corresponds to the limiting process in fuel cells to convert gaseous hydrogen and oxygen from the air into electricity. Most commonly, electronic structure calculations in the density functional theory (DFT) approximation are applied to comprehend the elementary reaction steps on the atomic scale, including the identification of limiting reaction steps and approximation of electrocatalytic activity. A major challenge in the modeling of the ORR refers to the complexity of the mechanistic pathways given that a plethora of different descriptions, ranging from the mononuclear to OOH dissociation mechanisms, dissociative and oxide pathways, have been reported in the literature. In the present work, the adsorption free energy of the *OH intermediate, ΔG1, is introduced as an effective descriptor for rapid screening of ORR mechanisms. By applying a rigorous thermodynamic analysis in conjunction with a descriptor‐based approach, it is demonstrated how the calculation of a single binding energy in terms of ΔG1 can be used to identify the energetically favored mechanistic description for any ORR catalyst by analyzing the location of the material in the volcano plot. The introduced procedure may support future DFT‐based studies in that the preferred pathway is not missed when modeling the four‐electron ORR by a binding‐energy approach.
Proactive personality and entrepreneurial intention: Social class’ moderating effect among college students
Authors: Zhang Lulu , Fan Weiqiao , Li Mengting
Published: October 2022

The association between a proactive personality and entrepreneurial career intention with the moderating effect of social class (socioeconomic status and subjective social class) was examined in Chinese college students in the current study. After controlling for gender and university grade, a proactive personality was discovered to positively predict entrepreneurial intention (both goal intention and implementation intention) among a sample of 367 college students (228 females and 139 males; 119 freshmen, 166 sophomores, and 82 juniors). Subjective social class strengthened the relationship between a proactive personality and entrepreneurial intention, whereas socioeconomic status did not significantly moderate this relationship. Finally, the implications of the results and suggestions for future research were discussed.
Tuning the Mechanism of H/D Exchange for Isobutane on H‐BEA by Loading Zn Species in Zeolite
Authors: Arzumanov Sergei S. , Gabrienko Anton A. , Freude Dieter , Haase Jürgen , Stepanov Alexander G.
Published: October 2022

Kinetics of H/D hydrogen exchange between deuterated isobutane‐d10 and Brønsted acid sites (BAS) of three zeolite samples (H‐BEA, ZnO/H‐BEA, Zn2+/H‐BEA) were monitored with 1H MAS NMR in situ at 343–468 K. The regioselective H/D exchange in the methyl groups detected on H‐BEA can be rationalized in terms of the mechanism of indirect exchange, which involves protonation of the intermediate olefin and further hydride abstraction from the other alkane molecule by the formed carbenium ion. Loading of Zn species in the zeolite results in a decrease of the rate and an increase of the activation energy of the exchange. The loaded Zn species provide the tuning effect on the reaction occurrence, changing the mechanism from the indirect one to the mechanism of the direct exchange.
Effective Formation of New C(sp2)−S Bonds via Photoactivation of Alkylamine‐based Electron Donor‐Acceptor Complexes
Authors: Herrera‐Luna Jorge C. , Pérez‐Aguilar María Carmen , Gerken Leon , García Mancheño Olga , Consuelo Jiménez M. , Pérez‐Ruiz Raúl
Published: October 2022

A novel visible light promoted formation of CAryl‐S bonds through electron donor‐acceptor (EDA) complexes of alkylamines with 5‐ and 6‐membered (hetero)arene halides is presented. This represents the first EDA‐based thiolation method not relying on π‐π or a thiolate‐anion‐π interactions and provides a facile access to heteroarene radicals, which can be suitably trapped by disulfide derivatives to form the corresponding versatile arylsulfides. Mechanistic investigations on the aspects of the whole process were conducted by spectroscopic measurements, demonstrating the hypothesized EDA complex formation. Moreover, the strength of this method has been proven by a gram‐scale synthesis of thiolated products and the late‐stage derivatization of an anticoagulant drug.
Lockdown as an Empirical Strategy to Curb Air Pollution: Evidence from a Quasi‐Natural Experiment
Authors: Yadav Manish , Singh Nitin Kumar , Soni Bhupendra Kumar , Soni Kusum , Singh Pawan Kumar
Published: October 2022

In this study, three approaches namely parallel, sequential, and multiple linear regression are applied to analyze the local air quality improvements during the COVID‐19 lockdowns. In the present work, the authors have analyzed the monitoring data of the following primary air pollutants: particulate matter (PM10 and PM2.5), nitrogen dioxide (NO2), sulfur dioxide (SO2), and carbon monoxide (CO). During the lockdown period, the first phase has most noticeable impact on airquality evidenced by the parallel approach, and it has reflected a significant reduction in concentration levels of PM10 (27%), PM2.5 (19%), NO2 (74%), SO2 (36%), and CO (47%), respectively. In the sequential approach, a reduction in pollution levels is also observed for different pollutants, however, these results are biased due to rainfall in that period. In the multiple linear regression approach, the concentrations of primary air pollutants are selected, and set as target variables to predict their expected values during the city's lockdown period.The obtained results suggest that if a 21‐days lockdown is implemented, then a reduction of 42 µg m−3 in PM10, 23 µg m−3 in PM2.5, 14 µg m−3 in NO2, 2 µg m−3 in SO2, and 0.7 mg m−3 in CO can be achieved.
The burden and predictors of venous thromboembolic diseases in patients with multiple primary malignancies
Authors: Alhamadh Moustafa S. , Alanazi Rakan B. , Alqirnas Muhannad Q. , Alhabeeb Abdulrahman Yousef , Chachar Yusra Sajid , Alkaiyat Mohammad , Sabatin Fouad
Published: October 2022

Background

Venous thromboembolism (VTE) represents a considerable burden on cancer patients' survival and quality of life, but this burden varies based on the patient's baseline characteristics and cancer‐related factors. Although solid evidence on the predictors and effect of VTE in cancer patients exists.

Aim

To evaluate VTE rate, morbidity, and mortality to develop parameters that could predict VTEs and their associated mortality in patients with multiple primary malignancies (MPMs).

Method and Results

This was a retrospective cohort study that took place at King Abdulaziz Medical City, Riyadh, Kingdom of Saudi Arabia. Two hundred and forty‐two patients with at least two biopsy‐proven malignancies and had at least 3 months of follow‐up after MPMs diagnosis were included. VTE was diagnosed in 14.5% of the cases, two‐thirds of which were deep vein thrombosis. VTE was significantly associated with a higher mortality and worse survival. Predictors of VTE after MPMs diagnosis were a high ECOG performance status at MPMs diagnosis, a metastatic first primary malignancy, and ICU admission after MPMs diagnosis. Having a GI or hematological malignancy as the second primary malignancy, a high D‐dimer at ICU admission, and palliative care referral were significantly associated with a higher mortality in patients who had VTE.

Conclusion

VTE was diagnosed in 14.5% of patients with MPMs and it significantly compromises their survival. We believe that these results might be of particular benefit since the phenomenon of MPMs is becoming more frequently encountered.
Quantum Phase Diagram of a Frustrated Spin‐1/2 Ferro‐Antiferromagnetic Normal Ladder
Authors: Chatterjee Monalisa , Maiti Debasmita , Kumar Manoranjan
Published: October 2022

In this work, we consider a frustrated two‐leg spin‐1/2 ladder composed of Heisenberg ferromagnetic and antiferromagnetic spin‐1/2 chains, and nearest spins from different legs interact via Heisenberg type rung exchange interactions that can be either ferromagnetic or antiferromagnetic in nature. The competing exchange interactions in the system lead to five different quantum phases like ferromagnetic, non‐collinear ferrimagnetic (NCF),
, antiferromagnetic and dimer phases. The  quantum phase diagram is constructed for the Heisenberg spin‐1/2 model and the phases are characterized using the correlation functions which are calculated by the density matrix renormalization group method. We also analyze the  stability of
phase and calculate the pitch angle
in the NCF phase.
A Synergistic Approach towards Optimization of Coupled Cluster Amplitudes by Exploiting Dynamical Hierarchy
Authors: Patra Chayan , Agarawal Valay , Halder Dipanjali , Chakraborty Anish , Mondal Dibyendu , Halder Sonaldeep , Maitra Rahul
Published: October 2022

The coupled cluster iteration scheme for determining the cluster amplitudes involves a set of nonlinearly coupled difference equations. In the space spanned by the amplitudes, the set of equations are analyzed as a multivariate time‐discrete map where the concept of time appears in an implicit manner. With the observation that the cluster amplitudes have difference in their relaxation timescales with respect to the distributions of their magnitudes, the coupled cluster iteration dynamics are considered as a synergistic motion of coexisting slow and fast relaxing modes, manifesting a dynamical hierarchical structure. With the identification of the highly damped auxiliary amplitudes, their time variation can be neglected compared to the principal amplitudes which take much longer time to reach the fixed points. We analytically establish the adiabatic approximation where each of these auxiliary amplitudes are expressed as unique parametric functions of the collective principal amplitudes, allowing us to study the optimization with the latter taken as the independent degrees of freedom. Such decoupling of the amplitudes significantly reduces the computational scaling without sacrificing the accuracy in the ground state energy as demonstrated by a number of challenging molecular applications. A road‐map to treat higher order post‐adiabatic effects is also discussed.
Coupling Effects of Electrostatic Interactions and Salt Concentration Gradient in Polymer Translocation through a Nanopore: A Coarse‐Grained Molecular Dynamics Simulations Study
Authors: Dabhade Akash , Chauhan Akshay , Chaudhury Srabanti
Published: October 2022

We study the influence of polymer pore interactions and focus on the role played by the concentration gradient of salt in the translocation of polyelectrolytes (PE) through nanopores explicitly using coarse‐grained Langevin dynamics simulations. The mean translocation time is calculated by varying the applied voltage, the pH, and the salt concentration gradient. Changing the pH can alter the electrostatic interaction between the protein pore and the polyelectrolyte chain. The polymer pore interaction is weakened by the increase in the strength of the externally applied electric field that drives translocation. Additionally, the screening effect of the salt can reduce the strong charge‐charge repulsion between the PE beads which can make translocation faster. The simulation results show there can be antagonistic or synergistic coupling between the salt concentration‐induced screening effect and the drift force originating from the salt concentration gradient thereby affecting the translocation time. Our simulation results are explained qualitatively with free energy calculations.
Structural Properties of Hachimoji Nucleic Acids and Their Building Blocks: Comparison of Genetic Systems with Four, Six and Eight Alphabets
Authors: Negi Indu , Singh Bimaldeep , Singh Mahmi Amanpreet , Sharma Purshotam
Published: October 2022

Expansion of the genetic alphabet is an ambitious goal. A recent breakthrough has led to the eight‐base (hachimoji) genetics having canonical and unnatural bases. However, very little is known on the molecular‐level features that facilitate the candidature of unnatural bases as genetic alphabets. Here we amalgamated DFT calculations and MD simulations to analyse the properties of the constituents of hachimoji DNA and RNA. DFT reveals the dominant syn conformation for isolated unnatural deoxyribonucleosides and at the 5′‐end of oligonucleotides, although an anti/syn mixture is predicted at the nonterminal and 3′‐terminal positions. However, isolated ribonucleotides prefer an anti/syn mixture, but mostly prefer anti conformation at the nonterminal positions. Further, the canonical base pairing combinations reveals significant strength, which may facilitate replication of hachimoji DNA. We also identify noncanonical base pairs that can better tolerate the substitution of unnatural pairs in RNA. Stacking strengths of 51 dimers reveals higher average stacking stabilization of dimers of hachimoji bases than canonical bases, which provides clues for choosing energetically stable sequences. A total of 14.4 μs MD simulations reveal the influence of solvent on the properties of hachimoji oligonucleotides and point to the likely fidelity of replication of hachimoji DNA. Our results pinpoint the features that explain the experimentally observed stability of hachimoji DNA.
Comparison of serum levels of vitamin D in periodontitis patients with and without type 2 diabetes and healthy subjects
Authors: Akbari Narjes , Hanafi Bojd Marjan , Goldani Moghadam Mahdjoube , Raeesi Vajehallah
Published: October 2022

Objective

The purpose of this study is to find out the levels of serum vitamin D in periodontitis patients with and without type 2 diabetes and to compare them with healthy subjects.

Methods

In this study, 48 periodontitis patients with type 2 diabetes mellitus (PDM), 53 periodontitis patients (P), and 42 controls who were in the age ranges of 30–50 years and had the entry requirements were selected. Plaque index, calculus index, modified gingival index, pocket depth, clinical attachment loss (CAL), and tooth loss were measured. Serum 25(OH)D level was estimated by electrochemiluminescence immunoassay, and fasting blood sugar and glycosylated hemoglobin were estimated by biochemical colorimetric assays.

Results

The mean serum 25(OH)D level was 17.06 ± 10.73, 15.12 ± 7.74, and 14.17 ± 11.04 ηg/ml for PDM, P, and control groups, respectively, showing no statistical difference. The mean CAL was significantly high in diabetic patients as compared to other groups. Prediabetes prevalence was significantly high in periodontitis patients as compared to controls.

Conclusions

The prevalence of vitamin D insufficiency was high in the population studied. Serum levels of 25(OH)D showed no significant difference between groups. Periodontitis patients showed an elevated risk for diabetes.
Investigating biodiversity and circular economy disclosure practices: Insights from global firms
Authors: Roberts Lee , Georgiou Nikoletta , Hassan Abeer Mohamed
Published: October 2022

Business activity has contributed to biodiversity loss. The Circular Economy (CE) system is recommended as a way of recovery and to improve global resilience. Combining accounting and ecology, we examine the intersectionality between biodiversity and CE. Therefore, the research aims to investigate the companies' reporting practices on both CE system implemented, and the corrective actions taken to repair biodiversity. To achieve the research aim, we developed a new disclosure index that includes both biodiversity and CE measures. Data is collected from 28 companies operating in three different industries sectors (aerospace and defense, motor vehicle and parts, and transportation) for 4 years (2012, 2014, 2016 and 2018). Our results show, in general, the overall scoring of disclosures is low, with companies providing minimal and vague information and many companies scored ZERO in all of our disclosure items showing that companies have a lack of knowledge on the biodiversity and CE concept. However, there is an increase in the level of disclosures on both biodiversity and CE between 2012, 2014, and 2016 and there is a small decrease for the 2018. Furthermore, the Motor industry is providing more disclosure on both biodiversity and CE, followed by Aerospace & Defense and Transportation industry was the lowest in providing disclosure on both biodiversity and CE. Our study contributes to both biodiversity and CE literature as well as providing some insights on the interconnection of both concepts which is crucial for the future sustainable development.
Novel transketolase inhibitor oroxylin A suppresses the non‐oxidative pentose phosphate pathway and hepatocellular carcinoma tumour growth in mice and patient‐derived organoids
Authors: Jia Dan , Liu Chunliang , Zhu Zhenyu , Cao Yan , Wen Wen , Hong Zhanying , Liu Yue , Liu Erdong , Chen Long , Chen Chun , Gu Yanqiu , Jiao Binghua , Chai Yifeng , Wang Hong‐yang , Fu Jing , Chen Xiaofei
Published: October 2022

Background

Transketolase (TKT), a key rate‐limiting enzyme in the non‐oxidative branch of the pentose phosphate pathway (PPP), provides more than 85% of the ribose required for de novo nucleotide biosynthesis and promotes the development of hepatocellular carcinoma (HCC). Pharmacologic inhibition of TKT could impede HCC development and enhance treatment efficacy. However, no safe and effective TKT inhibitor has been approved.

Methods

An online two‐dimensional TKT protein immobilised biochromatographic system was established for high‐throughput screening of TKT ligands. Oroxylin A was found to specifically bind TKT. Drug affinity responsive target stability, cellular thermal shift assay, surface plasmon resonance, molecular docking, competitive displacement assay, and site mutation were performed to identify the binding of oroxylin A with TKT. Antitumour effects of oroxylin A were evaluated in vitro, in human xenograft mice, diethylnitrosamine (DEN)‐induced HCC mice, and patient‐derived organoids (PDOs). Metabolomic analysis was applied to detect the enzyme activity. Transcriptome profiling was conducted to illustrate the anti‐HCC mechanism of oroxylin A. TKT knocking‐down HCC cell lines and PDOs were established to evaluate the role of TKT in oroxylin A‐induced HCC suppression.

Results

By targeting TKT, oroxylin A stabilised the protein to proteases and temperature extremes, decreased its activity and expression, resulted in accumulation of non‐oxidative PPP substrates, and activated p53 signalling. In addition, oroxylin A suppressed cell proliferation, induced apoptosis and cell‐cycle arrest, and inhibited the growth of human xenograft tumours and DEN‐induced HCC in mice. Crucially, TKT depletion exerted identical effects to oroxylin A, and the promising inhibitor also exhibited excellent therapeutic efficacy against clinically relevant HCC PDOs.

Conclusions

These results uncover a unique role for oroxylin A in TKT inhibition, which directly targets TKT and suppresses the non‐oxidative PPP. Our findings will facilitate the development of small‐molecule inhibitors of TKT and novel therapeutics for HCC.
A novel data size‐aware offloading technique for resource provisioning in mobile cloud computing
Authors: Manukumar Shanthi Thangam , Muthuswamy Vijayalakshmi
Published: October 2022

Mobile device users are involved in social networking, gaming, learning, and even some office work, so the end users expect mobile devices with high‐response computing capacities, storage, and high battery power consumption. The data‐intensive applications, such as text search, online gaming, and face recognition usage, have tremendously increased. With such high complex applications, there are many issues in mobile devices, namely, fast battery draining, limited power, low storage capacity, and increased energy consumption. The novelty of this work is to strike a balance between time and energy consumption of mobile devices while using data‐intensive applications by finding the optimal offloading decisions. This paper proposes a novel efficient Data Size‐Aware Offloading Model (DSAOM) for data‐intensive applications and to predict the appropriate resource provider for dynamic resource allocation in mobile cloud computing. Based on the data size, the tasks are separated and gradually allocated to the appropriate resource providers for execution. The task is placed into the appropriate resource provider by considering the availability services in the fog nodes or the cloud. The tasks are split into smaller portions for execution in the neighbor fog nodes. To execute the task in the remote side, the offloading decision is made by using the min‐cut algorithm by considering the monetary cost of the mobile device. This proposed system achieves low‐latency time 13.2% and low response time 14.1% and minimizes 24% of the energy consumption over the existing model. Finally, according to experimental findings, this framework efficiently lowers energy use and improves performance for data‐intensive demanding application activities, and the task offloading strategy is effective for intensive offloading requests.
Family income buffers the relationship between childhood adverse experiences and putamen volume
Authors: Herzberg Max P. , Hennefield Laura , Luking Katherine R. , Sanders Ashley F. P. , Vogel Alecia C. , Kandala Sridhar , Tillman Rebecca , Luby Joan , Barch Deanna M.
Published: October 2022

Adverse experiences and family income in childhood have been associated with altered brain development. While there is a large body of research examining these associations, it has primarily used cross‐sectional data sources and studied adverse experiences and family income in isolation. However, it is possible that low family income and adverse experiences represent dissociable and potentially interacting profiles of risk. To address this gap in the literature, we examined brain structure as a function of adverse experiences in childhood and family income in 158 youths with up to five waves of MRI data. Specifically, we assessed the interactive effect of these two risk factors on six regions of interest: hippocampus, putamen, amygdala, nucleus accumbens, caudate, and thalamus. Adverse experiences and family income interacted to predict putamen volume (B = 0.086, p = 0.011) but only in participants with family income one standard deviation below the mean (slope estimate = −0.11, p = 0.03). These results suggest that adverse experiences in childhood result in distinct patterns of brain development across the socioeconomic gradient. Given previous findings implicating the role of the putamen in psychopathology‐related behaviors, these results emphasize the importance of considering life events and socioeconomic context when evaluating markers of risk. Future research should include interactive effects of environmental exposures and family income to better characterize risk for psychopathology in diverse samples.
Bioinspired superwetting materials for water manipulation
Authors: Leng Xu , Sun Linchao , Long Yaojia , Lu Yao
Published: October 2022

Water manipulation is crucial for a wide range of engineering applications, such as microfluidics, heat transfer, desalination, and water harvesting. Despite scientific achievements in the past few decades, it remains challenging to achieve efficient and well‐controllable droplet transport in practical applications. In nature, creatures have evolved ingenious wisdom to manipulate water to adapt to their environments. Learning from nature and combining bioinspirations with advanced manufacturing technology are promising to fabricate excellent materials for directional water transport. In this review, we summarize the mechanisms of water droplet manipulation on various biological surfaces and review the recent progress in fabricating hydrophilic surfaces, hybrid hydrophilic/hydrophobic surfaces, and slippery lubricant‐infused porous surfaces (SLIPSs) with bioinspiration for water manipulation. These novel bioinspired materials have great potential in many fields, especially for water harvesting. Finally, current challenges and future perspectives in this field are proposed.
Evaporation‐driven octagonal particle deposition on the patterned substrate
Authors: Lim Si X. , Ren Junheng , Ong Kian‐Soo , Chong Karen S. L. , Duan Fei
Published: October 2022

Understanding noncircular deposition patterns can offer broad applications; however, the phenomena have not been thoroughly studied. We experimentally investigate particle self‐assembly of microspherical polystyrene particle‐laden sessile droplets dried on a micropyramid cavity substrate. The particle sizes and concentrations in the droplets are found to modify the inner particle deposition with the octagonal perimeter. The droplets with mass concentrations of 0.5% and higher evaporate with the pinned contact lines. The capillary flow flushes the 3 µm particles to the contact line and creates octagonal outer‐ring patterns. The 10 µm particles are more evenly distributed in the depositions of the dried droplets. However, at a high mass concentration of 2.6%, the particles adsorbed at the droplet liquid–air interface form an agglomerate and deposit toward the centerline, leading to the crater‐shaped pattern. Higher concentrations provoke the thicker octagonal outer‐ring depositions regardless of the particle sizes in the droplets. The findings could inspire applications to control noncircular wetting and drying of particle‐laden sessile droplets.
Genetic variation among sea turtle life stages and species suggests connectivity among ocean basins
Authors: Phillips Katrina F. , Martin Katherine R. , Stahelin Gustavo D. , Savage Anna E. , Mansfield Katherine L.
Published: October 2022

Regional genetic differentiation of mitochondrial lineages occurs in migratory species with natal philopatry such as sea turtles. However, early juvenile dispersal represents a key opportunity for gene flow and colonization of new regions through founder events, making it an important yet under‐studied life stage. To assess connectivity among sea turtle life stages and ocean basins, we sequenced mitochondrial DNA (mtDNA) fragments from 35 juveniles sampled in the Gulf of Mexico from the rarely observed dispersal stage across three species: green turtles (Chelonia mydas; n = 30), hawksbills (Eretmochelys imbricata; n = 3), and loggerheads (Caretta caretta; n = 2). We estimated green turtle rookery contributions using a many‐to‐many Bayesian mixed stock analysis that incorporated dispersal probabilities based on rookery size and transport via ocean currents. We assembled a gene tree including 709 distinct mtDNA control region haplotypes from the literature for all seven extant sea turtle species to assess gaps in life‐stage data across ocean basins, as well as contextualize the lineages we sampled from dispersing juveniles. Our results indicate a high likelihood that green turtles sampled in the Gulf of Mexico originated from rookeries along the coast of Mexico, with smaller contributions from Costa Rica and Suriname. The gene tree analysis yielded species‐level relationships consistent with those presented previously, while intra‐species relationships between lineages and ocean basins differed, particularly within loggerhead and green turtle clades. Our results highlight the lack of genetic data from juvenile sea turtles, especially the early dispersal stage, and the potential for these data to answer broader questions of connectivity and diversification across species and lineages.
Paternity sharing in insects with female competition for nuptial gifts
Authors: Browne Jessica H. , Gwynne Darryl T.
Published: October 2022

Male parental investment is expected to be associated with high confidence of paternity. Studies of species with exclusive male parental care have provided support for this hypothesis because mating typically co‐occurs with each oviposition, allowing control over paternity and the allocation of care. However, in systems where males invest by feeding mates (typically arthropods), mating (and thus the investment) is separated from egg‐laying, resulting in less control over insemination, as male ejaculates compete with rival sperm stored by females, and a greater risk of investing in unrelated offspring (cuckoldry). As strong selection on males to increase paternity would compromise the fitness of all a female's other mates that make costly nutrient contributions, paternity sharing (males not excluded from siring offspring) is an expected outcome of sperm competition. Using wild‐caught females in an orthopteran and a dipteran species, in which sexually selected, ornamented females compete for male nuptial food gifts needed for successful reproduction, we examined paternity patterns and compared them with findings in other insects. We used microsatellite analysis of offspring (lifetime reproduction in the orthopteran) and stored sperm from wild‐caught females in both study species. As predicted, there was evidence of shared paternity as few males failed to sire offspring. Further support for paternity sharing is the lack of last‐male sperm precedence in our study species. Although paternity was not equal among sires, our estimates of paternity bias were similar to other insects with valuable nuptial gifts and contrasted with the finding that males are frequently excluded from siring offspring in species where males supply little more than sperm. This suggests paternity bias may be reduced in nuptial‐gift systems and may help facilitate the evolution of these paternal investments.