bluuebunny/crossref_metadata_2025_split huggingface dataset:
Therapeutic Delivery Potential of Covalent Organic Framework (COF): Intuition from Theoretical Calculations
Authors: Mohammadi Mohsen D. , Louis Hitler , Benjamin Innocent , Oche Daniel , Patel Hitendra M. , Edet Henry O. 
Published: January 2024

AbstractRegardless of the benefits, pharmaceutical companies are reticent to engage further in covalent organic framework‐based drug development and drug delivery systems, preferring rather to explore preexisting chemical compound libraries for drug delivery. As such, this study aims to account for the efficacy of covalent organic frameworks (COFs) in the delivery of seven conventional drugs: Acetaminophen, Clodronic Acid, Hydroxyurea, Mercaptoporine, Thiotepa, Tioguanine, and Arsenic trioxide. Herein, Gaussian 16 software package is employed for the purpose of optimizing the systems at the DFT/ωB97XD/def2svp level of theory. Substantially, the nature of the inter‐ and intra‐ molecular interactions between the COF and each of the drugs utilized resulted in the re‐adjustment of the molecular orbitals and yielded a distinct set of results for the most reactive and least stable and vice versa as deducible from the magnitudes of the highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO‐LUMO) gaps. Furthermore, the natural bond orbital (NBO) study indicates that the interacting molecules exhibit similar stability and reactivity, as evidenced by the proximity of their mean stabilization energies. Additionally, the topological analysis revealed that the most positive interaction occurred in Acetaminophen_COF, Clodronic acid_COF, Hydroxyurea_COF, and Tioguanine_COF. Also, the adsorption studies demonstrate that the above‐mentioned drugs have weak interaction kinetics when they interact with the investigated COF. Strong adsorbing contacts were detected in the interactions of Arsenic trioxide, Hydroxyurea, and Tioguanine with the COF in the order Arsenic trioxide_COF < Hydroxyurea_COF < Tiog_COF, with corresponding values of −9.413 kcal/mol, −12.550 kcal/mol, and −17.570 kcal/mol, respectively. Overall, the study hypothesizes that when delivering the various drugs studied through the COF to biological systems, Acetaminophen, Hydroxyurea, Tioguanine, and Mercaptopurine have high reactivity with the COF and would be better adsorbed on it, as well as a longer recovery time of desorption due to their high adsorption on the COF surface.
Interfacial‐Confined Isochronous Conversion to Biphasic Selenide Heterostructure with Enhanced Adsorption Behaviors for Robust High‐Rate Na‐Ion Storage
Authors: Cao Jun‐Ming , Ma Ming‐Yang , Liu Han‐Hao , Yang Jia‐Lin , Liu Yue , Zhang Kai‐Yang , Butt Faaz A. , Gu Zhen‐Yi , Li Kai , Wu Xing‐Long 
Published: January 2024

AbstractSodium‐ion batteries (SIBs) have gradually become one of the most promising energy storage techniques in the current era of post‐lithium‐ion batteries. For anodes, transitional metal selenides (TMSe) based materials are welcomed choices , owing to relatively higher specific capacities and enriched redox active sites. Nevertheless, current bottlenecks are blamed for their poor intrinsic electronic conductivities, and uncontrollable volume expansion during redox reactions. Given that, an interfacial‐confined isochronous conversion strategy is proposed, to prepare orthorhombic/cubic biphasic TMSe heterostructure, namely CuSe/Cu3VSe4, through using MXene as the precursor, followed by Cu/Se dual anchorage. As‐designed biphasic TMSe heterostructure endows unique hierarchical structure, which contains adequate insertion sites and diffusion spacing for Na ions, besides, the surficial pseudocapacitive storage behaviors can be also proceeded like 2D MXene. By further investigation on electronic structure, the theoretical calculations indicate that biphasic CuSe/Cu3VSe4 anode exhibits well‐enhanced properties, with smaller bandgap and thus greatly improves intrinsic poor conductivities. In addition, the dual redox centers can enhance the electrochemical Na ions storage abilities. As a result, the as‐designed biphasic TMSe anode can deliver a reversible specific capacity of 576.8 mAh g−1 at 0.1 A g−1, favorable Na affinity, and reduced diffusion barriers. This work discloses a synchronous solution toward demerits in conductivities and lifespan, which is inspiring for TMSe‐based anode development in SIBs systems.
The nature and extent of bomb tritium remaining in deep vadose zone: A synthesis and prognosis
Authors: Huang Yanan , Evaristo Jaivime , Li Zhi , Chun Kwok P. , Sutanudjaja Edwin H. , Cardenas M. Bayani , Bierkens Marc F. P. , Kirchner James W. , van Genuchten Martinus Th. 
Published: January 2024

AbstractTritium present in deep vadose zones is a useful tracer for estimating groundwater recharge, but its full utility is constrained by not knowing where and for how long the tritium tracing method remains applicable. We obtained 44 tritium profiles from 17 globally distributed sites with vadose zone thicknesses of 12–624 m and used transport models to estimate the number of years that tritium may still be useful. Results show that the method may still be usable for 26 of 44 soil profiles surveyed, mainly in China, Australia, the United States, South Africa, and Senegal, with a remaining useful period of between 6 and 83 years. We also developed a statistical model that uses outputs from a hydrological model to predict the applicability of the tritium tracing method. Global implementation of the statistical model showed that the method remains usable at 20% of Earth's land mass (excluding Antarctica and Greenland) over the next few decades.
Evaluating the structures and arrangements of water institutions to include in‐stream modeling for water quality management and control pollution: Insights from the Awash Basin, Ethiopia
Authors: Zinabu Eskinder , Alamirew Tena , Whitehead Paul , Charles Katrina , Abebe Yosef , Zeleke Gete 
Published: January 2024

AbstractHealthy rivers and stream waters support sustainable use and protect the ecological health of water flows. Developing countries rarely include in‐stream water quality modeling in their strategic policy documents. In the sub‐Saharan regions, stream water quality is declining due to many human activities. Ethiopian is no different, and its environmental policy does not directly target the importance of impact and planning analyses. Also, it does not include decision making processes for the protection of water ecology and multiple water uses. In this study, stream water quality issues in the Awash Basin have been assessed. The key sources of land‐based pollutants have been identified, and the availability and appropriateness related data have been examined and evaluated as well as the capacity of model users of institutions. Applicable models with the capability of simulating the Awash streams are presented and the changes needed for the existing settings suggested. The model selection was undertaken using a set of criteria based on environmental assumptions to enable environmental improvement into the future. The available hydrological and monitoring information provides an opportunity to apply model analyses, while the poor capacity of the governmental model users is of concern. With limited supporting conditions in governmental water institutions, the level of in‐stream water quality modeling integration in the Awash Basin development plans is too low to make recommendations based on key areas of support. It is time to apply and capitalize on the potential opportunity of using the models in local, regional, and national institutions for planning and impact analyses and strategic policy documents. The methods described in this study can be a guidance for model practitioners of the Awash basin targeting improvement in their institutions.
Budding yeast as an ideal model for elucidating the role of N6‐methyladenosine in regulating gene expression
Authors: Albihlal Waleed S. , Chan Wei Yee , van Werven Folkert J. 
Published: January 2024

AbstractN6‐methyladenosine (m6A) is a highly abundant and evolutionarily conserved messenger RNA (mRNA) modification. This modification is installed on RRACH motifs on mRNAs by a hetero‐multimeric holoenzyme known as m6A methyltransferase complex (MTC). The m6A mark is then recognised by a group of conserved proteins known as the YTH domain family proteins which guide the mRNA for subsequent downstream processes that determine its fate. In yeast, m6A is installed on thousands of mRNAs during early meiosis by a conserved MTC and the m6A‐modified mRNAs are read by the YTH domain‐containing protein Mrb1/Pho92. In this review, we aim to delve into the recent advances in our understanding of the regulation and roles of m6A in yeast meiosis. We will discuss the potential functions of m6A in mRNA translation and decay, unravelling their significance in regulating gene expression. We propose that yeast serves as an exceptional model organism for the study of fundamental molecular mechanisms related to the function and regulation of m6A‐modified mRNAs. The insights gained from yeast research not only expand our knowledge of mRNA modifications and their molecular roles but also offer valuable insights into the broader landscape of eukaryotic posttranscriptional regulation of gene expression.
Influence of the Homoatomic and Multicenter Bonding on the Formation of CsCl‐type RhCd
Authors: Roy Nilanjan , Giri Sucharita 
Published: January 2024

AbstractThe electronic structure and chemical bonding analysis of the recently uncovered CsCl‐type RhCd have been discussed thoroughly in this article. It is observed that a more complex combination of long‐range heteroatomic (Rh−Cd) and homoatomic (Rh−Rh and Cd−Cd) interactions as well as multicenter Rh−Cd−Rh interactions influence the formation of CsCl type‐RhCd. On the other hand, the other two structurally closely related phases (Rh2Cd5 and Rh3Cd5−δ) are mostly dominated by the partially covalent Rh−Cd heteroatomic interactions.
On Barenblatt's pseudoparabolic equation with forcing on the half‐line via the Fokas method
Authors: Chatziafratis Andreas , Fokas Athanassios S. , Aifantis Elias C. 
Published: January 2024

AbstractA novel technique is presented for explicitly solving inhomogeneous initial‐boundary‐value problems (IBVPs) (Dirichlet, Neumann and Robin) on the half‐line, for a well‐known pseudo‐parabolic partial differential equation. This so‐called Barenblatt's equation arises in a plethora of important applications, ranging from heat‐mass transfer, solid‐fluid‐gas dynamics and materials science, to mechanical, chemical and petroleum engineering, as well as electron physics, radiation and diffusive processes. Our approach is based on the extension of the Fokas method, so that it can be applied to problems with mixed derivatives. First, we derive formally effective solution representations and then justify a posteriori their validity rigorously. This includes the reconstruction of the prescribed initial and boundary conditions, which requires careful analysis of the various integral terms appearing in the formulae, proving that they converge in a strictly defined sense. In each type of IBVP, the novel formulae are utilized to rigorously deduce the solution's regularity properties near the boundaries of the spatiotemporal domain and the problem's well‐posedness. Furthermore, importantly, our solutions’ numerical advantages are demonstrated and highlighted by way of a concrete and illustrative example. Our rigorous approach can be extended to IBVPs for other significant models.
An MHD boundary layer flow of Casson fluid due to a moving wedge analyzed by the Bernoulli wavelet method
Authors: Ramareddy Vidyashree , Basawaraj Patil Mallikarjun , Mahabaleshwar Ulavathi Shettar , Souayeh Basma 
Published: January 2024

AbstractThe current study adopts a Bernoulli wavelet technique to explore the magnetohydrodynamic (MHD) boundary layer flow of a Casson fluid through a wedge. A nanofluid across a wedge has been investigated for its stable laminar MHD flow, heat, and mass transport characteristics. By choosing worthwhile non‐dimensional parameters, the governing boundary layer equation is reformed into a dimensionless Falkner–Skan equation. The consequent nonlinear equation is addressed via the Bernoulli wavelet method. For a range of different values of the physical parameters, the nature of the boundary layer flow is visually observed. Fluid velocity rises with rise in the values of Casson parameter, wedge parameter, and magnetic parameter. Local wall skin friction increases with increase in wedge parameter and magnetic parameter values. To ensure the accuracy of the findings, local wall skin friction is estimated and tested with other techniques that are already reported in the existing research.
Nearly critical superfluids in Keldysh-Schwinger formalism
Authors: Donos Aristomenis , Kailidis Polydoros 
Published: January 2024

Abstract
We examine the effective theory of critical dynamics near superfluid phase transitions in the framework of the Keldysh-Schwinger formalism. We focus on the sector capturing the dynamics of the complex order parameter and the conserved current corresponding to the broken global symmetry. After constructing the theory up to quadratic order in the a-fields, we compare the resulting stochastic system with Model F as well as with holography. We highlight the role of a time independent gauge symmetry of the effective theory also known as “chemical shift”. Finally, we consider the limiting behaviour at energies much lower than the gap of the amplitude mode by integrating out the high energy degrees of freedom to reproduce the effective theory of superfluids.
Effect of stress relief and solubilization heat treatments on laser additive manufactured Inconel 625: microstructure and properties
Authors: Bon Douglas , Cavalcante Thiago , Thiesen Anselmo , Santos Henrique , Gutjahr Jhonattan , Cintho Osvaldo , Coelho Reginaldo , de Oliveira Marcelo Falcão , Ribamar Giovani Gonçalves , Avila Julian Arnaldo 
Published: January 2024

AbstractThis work assesses the effect of the energy input and the stress relief and solubilization heat treatment on the microstructure and mechanical properties of an Inconel 625 alloy processed by laser additive manufacturing using directed energy deposition. Two processing conditions were used to deliver high productivity with a high energy input (HEI) and another with better geometrical precision using a lower energy input (LEI). The mechanical test samples were built vertically and horizontally aligned with the tensile test direction. The samples were submitted to residual stress relief (SR) and SR + solubilization (S) heat treatments (SR + S). Results showed increased elongation with solubilization heat treatment, while UTS and YS decreased with heat treatment combination, which was linked to the stronger texture developed in HEI condition. Samples built in the vertical direction presented lower YS. The fracture toughness of solubilization heat-treated samples showed higher values, while LEI gave just slightly higher values. Although the microstructural and mechanical features are similar between the HEI and LEI conditions, the first stands out because parts can be fabricated quickly without losing mechanical performance under quasi-static conditions, impact fracture tests, or the production of unwanted phases.
Effect of nozzle wear on mechanical properties of 3D printed carbon fiber-reinforced polymer parts by material extrusion
Authors: Bianchi Iacopo , Mancia Tommaso , Mignanelli Chiara , Simoncini Michela 
Published: January 2024

AbstractA widespread problem of manufacturing processes is represented by the occurrence of tool wear that can lead to both poor surface finish and poor mechanical properties in the workpiece. This issue affects also additive manufacturing technologies such as the material extrusion technique. In this process, the wear mechanisms of the extrusion nozzle can be severe, in particular when materials with a high abrasive capacity, such as carbon fiber-reinforced polymers, are 3D printed. Despite the significance of this problem, scientific literature lacks systematic evaluations of nozzle wear and its correlation with parts mechanical properties. In this framework, the present paper aims at investigating the effect of the nozzle wear evolution on the mechanical properties of additively manufactured parts in short carbon fiber-reinforced polyamide. To this purpose, 3D printing processes were performed. The time dependence of the nozzle wear was analyzed by interrupting the additive manufacturing process at fixed time intervals. To analyze the effect of nozzle wear on the mechanical performances of printed parts, tensile specimens were 3D printed and tested at room temperature. A reduction in mechanical performances of the printed samples and a worsening in the surface quality were observed with increasing the nozzle wear. Optical microscopy investigation and X-ray computed tomography were used to monitor the external and internal nozzle wear evolution. The surface roughness measurements were performed to evaluate the surface quality of the 3D printed parts. Furthermore, the scanning electron microscopy was used to observe the three-dimensional topography of the longitudinal sections of filament in Carbon PA, at different printing time values, and fractured surfaces of tensile samples. This study can help to better understand nozzle wear and to predict tool service life for industrial applications. In addition, it can prompt future studies focused on the reduction of tool wear.
Lax Uterosacral Ligament and Urge Urinary Incontinence: MRI Findings in Symptomatic Patients Versus Healthy Volunteers
Authors: El-Sayed Rania F. , Moqbel Noha M. , Hussein Ahmed F. , Abdelatty Mohamed A. , Hanna Sameh A. , Azim Mohamed S. Abdel 
Published: January 2024

Abstract
Introduction and hypothesis
The objective was to explore the association between urge urinary incontinence (UUI) and lax uterosacral ligaments (USL) using MRI.

Methods
Sixty-seven female participants were recruited prospectively: 41 continent volunteers (control group) and 26 patients with UUI. Static proton density- and T2-weighted turbo spin echo sequences of MR images were used. A radiologist employed a standardized grid system to record structural observations of the USLs on sequentially numbered axial MR images and then applied a four-point grading scale to assess ligament visibility. MR images were interpreted by a radiologist and a urologist, and then validated by an expert radiologist.

Results
The comparison between the mean length of uterosacral ligaments in the control and UUI groups was highly statistically significant (p < 0.001). The mean length of the right USL was 38 ± 11 mm, and the left USL was 35 ± 12 mm in the UUI group. In the control group, the mean length of the USL was 22 ± 9 mm on the right side and 18 ± 9 mm on the left side, along their craniocaudal extent. The highest inter-observer agreement was on the level of origin and insertion (image numbers), whereas the lowest agreement was on the anatomical site of origin and insertion of the USL in both the control and UUI groups.

Conclusions
The average length of USLs in patients with UUI is significantly longer than that in healthy continent women, indicating laxity. Our findings support the relationship between the laxity of the USL and UUI symptoms and have therapeutic implications.
Meta-analysis and systematic review of vesicular monoamine transporter (VMAT-2) inhibitors in schizophrenia and psychosis
Authors: Connolly Anne , Wallman Phoebe , Dzahini Olubanke , Howes Oliver , Taylor David 
Published: January 2024

Abstract
Rationale
Dopamine antagonists induce dopamine receptor supersensitivity. This may manifest in late-appearing movement disorders (tardive dyskinesia (TD). VMAT-2 inhibitors reduce dopaminergic transmission but have limited activity at postsynaptic receptors and so may have antipsychotic activity with lower risk of tardive dyskinesia.

Methods
We conducted a systematic database search from inception to September 2022 for articles describing the use of VMAT-2 inhibitors in psychosis. Inclusion criteria were as follows: Population: adults diagnosed with psychosis or schizophrenia; Intervention: treatment with tetrabenazine, deutetrabenazine or valbenazine; Comparison: comparison with placebo or/and antipsychotic drug; Outcomes: with efficacy outcomes (e.g. Brief Psychiatric Rating Scale (BPRS) change or clinician assessment) and adverse effects ratings (e.g. rating scale or clinician assessment or dropouts); and Studies: in randomised controlled trials and non-randomised studies.

Results
We identified 4892 records relating to VMAT-2 inhibitor use of which 5 (173 participants) met our a priori meta-analysis inclusion criteria. VMAT-2 inhibitors were more effective than placebo for the outcome ‘slight improvement’ (risk ratio (RR) = 1.77 (95% CI 1.03, 3.04)) but not for ‘moderate improvement’ (RR 2.81 (95% CI 0.27, 29.17). VMAT-2 inhibitors were as effective as active comparators on both measures for—‘slight improvement’ (RR 1.05 (95% CI 0.6, 1.81)) and ‘moderate improvement’ (RR 1.11 (95% CI 0.51, 2.42). Antipsychotic efficacy was also suggested by a narrative review of 37 studies excluded from the meta-analysis.

Conclusions
VMAT-2 inhibitors may have antipsychotic activity and may offer promise for treatment of psychosis with the potential for a reduced risk of TD.
Old and new strategies in therapy and diagnosis against fungal infections
Authors: Vanzolini Tania , Magnani Mauro 
Published: January 2024

Abstract
Fungal infections represent a serious global health threat. The new emerging pathogens and the spread of different forms of resistance are now hardly challenging the tools available in therapy and diagnostics. With the commonly used diagnoses, fungal identification is often slow and inaccurate, and, on the other hand, some drugs currently used as treatments are significantly affected by the decrease in susceptibility. Herein, the antifungal arsenal is critically summarized. Besides describing the old approaches and their mechanisms, advantages, and limitations, the focus is dedicated to innovative strategies which are designed, identified, and developed to take advantage of the discrepancies between fungal and host cells. Relevant pathways and their role in survival and virulence are discussed as their suitability as sources of antifungal targets. In a similar way, molecules with antifungal activity are reported as potential agents/precursors of the next generation of antimycotics. Particular attention was devoted to biotechnological entities, to their novelty and reliability, to drug repurposing and restoration, and to combinatorial applications yielding significant improvements in efficacy.

Key points
• New antifungal agents and targets are needed to limit fungal morbidity and mortality.
• Therapeutics and diagnostics suffer of delays in innovation and lack of targets.
• Biologics, drug repurposing and combinations are the future of antifungal treatments.