bluuebunny/crossref_metadata_2025 huggingface dataset:
Corneal Biomechanics and Other Factors Associated with Postoperative Astigmatism after Cataract Surgery
Authors: Čulina Kata , Tomić Martina , Bulum Tomislav , Medić Aleksej , Šoša Ivan , Ivanišević Kristina , Jukić Tomislav
Published: May 2024

This study aimed to investigate the impact of the cornea’s biomechanical properties, corneal hysteresis (CH), and corneal resistance factor (CRF) on postoperative astigmatism after cataract surgery and determine the other factors that influence it. Forty eyes of 40 patients (13M/27F; the median age of 74) were included in this prospective study, underwent 2.75 mm incision cataract surgery, and were followed for 30 days. Visits were scheduled at baseline before surgery (V0), the 1st (V1), the 7th (V2), and the 30th (V3) postoperative days. The main parameters estimated and analyzed with Statistica® 14.0.1 were CH, CRF, astigmatism diopter, and axis. Following the cataract surgery, the CH did not significantly change during the study visits (p = 0.109). However, there was a significant change in the CRF from baseline during the study visits (per protocol set) (p = 0.002). After a slight but insignificant increase from V0 to V1, post hoc analysis found a significant decrease in the mean CRF from V1 to V2 (p = 0.049) with no substantial change from V2 to V3. According to the post hoc analysis, the median astigmatism diopter increased significantly only from V0 to V1 (p = 0.001) and slightly but not significantly decreased to the end of the study with the achievement of a near-baseline value. The main predictors for the final astigmatism diopter (R2 = 0.898) obtained by stepwise regression analysis were its values at V0, V1, and V2 (p < 0.001). The CRF at V1 was marginally significant, with a negative parameter estimate of −0.098303 (p = 0.0623). In conclusion, there was no correlation between preoperative CH and CRF and postoperative astigmatism using 2.75 mm incision cataract surgery. However, the final astigmatism diopter’s main predictors were its baseline values before cataract surgery, the first, and the seventh postoperative days.
Structure-Based Virtual Screening, ADMET Properties Prediction and Molecular Dynamics Studies Reveal Potential Inhibitors of Mycoplasma pneumoniae HPrK/P
Authors: Li Shen , Zhou Ying , Yan Yujuan , Qin Yinying , Weng Qilu , Sun Litao
Published: May 2024

Mycoplasma pneumoniae pneumonia (MPP) is a frequent cause of community-acquired pneumonia (CAP) in children. The incidence of childhood pneumonia caused by M. pneumoniae infection has been rapidly increasing worldwide. M. pneumoniae is naturally resistant to beta-lactam antibiotics due to its lack of a cell wall. Macrolides and related antibiotics are considered the optimal drugs for treating M. pneumoniae infection. However, clinical resistance to macrolides has become a global concern in recent years. Therefore, it is imperative to urgently identify new targets and develop new anti-M. pneumoniae drugs to treat MMP. Previous studies have shown that deficiencies in HPrK/P kinase or phosphorylase activity can seriously affect carbon metabolism, growth, morphology, and other cellular functions of M. pneumoniae. To identify potential drug development targets against M. pneumoniae, this study analyzed the sequence homology and 3D structure alignment of M. pneumoniae HPrK/P. Through sequence and structure analysis, we found that HPrK/P lacks homologous proteins in the human, while its functional motifs are highly conserved in bacteria. This renders it a promising candidate for drug development. Structure-based virtual screening was then used to discover potential inhibitors among 2614 FDA-approved drugs and 948 bioactive small molecules for M. pneumoniae HPrK/P. Finally, we identified three candidate drugs (Folic acid, Protokylol and Gluconolactone) as potential HPrK/P inhibitors through molecular docking, molecular dynamics (MDs) simulations, and ADMET predictions. These drugs offer new strategies for the treatment of MPP.
The Impact of Lifestyle on the Secondary Sex Ratio: A Review
Authors: Dermitzakis Iasonas , Theotokis Paschalis , Axarloglou Evangelos , Delilampou Efthymia , Miliaras Dimosthenis , Meditskou Soultana , Manthou Maria Eleni
Published: May 2024

The secondary sex ratio (SSR), indicating the ratio of male to female live births, has garnered considerable attention within the realms of reproductive biology and public health. Numerous factors have been posited as potential trendsetters of the SSR. Given the extensive research on the impact of daily behaviors and habits on individuals’ reproductive health, there is a plausible suggestion that lifestyle choices may also influence the SSR. By synthesizing the existing literature on the current research field, this comprehensive review indicates that an elevated SSR has been associated with an increased intake of fatty acids and monosaccharides, proper nutrition, higher educational levels, financial prosperity, and favorable housing conditions. On the other hand, a decreased SSR may be linked to undernutrition, socioeconomic disparities, and psychological distress, aligning with the Trivers–Willard hypothesis. Occupational factors, smoking habits, and cultural beliefs could also contribute to trends in the SSR. Our review underscores the significance of considering the aforementioned factors in studies examining the SSR and emphasizes the necessity for further research to unravel the mechanisms underpinning these connections. A more profound comprehension of SSR alterations due to lifestyle holds the potential to adequately develop public health interventions and healthcare strategies to enhance reproductive health and overall well-being.
Evaluation of Sentinel Lymph Nodes in Complex Atypical Endometrial Hyperplasia
Authors: Al Kallas Hala , Cooper Pamela , Varma Shruti , Peplinski Jenna , Kuo Yen-Hong , Miller Brianna , Aikman Noelle , Borowsky Mark Eliot , Haggerty Ashley , ElSahwi Karim
Published: May 2024

Complex atypical endometrial hyperplasia (CAH) carries a high probability of cancer. The intraoperative evaluation of endometrial cancer in cases of CAH has not been reliable. The safety and sensitivity of sentinel lymph node (SLN) sampling has been validated. In our study, we aimed to evaluate the efficacy and safety of SLN sampling in CAH managed by the da Vinci robotic platform. A total of 113 patients with a preoperative diagnosis of CAH were included in this retrospective cohort study. All of them underwent a robot-assisted total laparoscopic hysterectomy and bilateral salpingo-oophorectomy, with 69 patients undergoing SLN sampling. A statistical analysis calculated the probability of cancer, the SLN map rate, and surgical complications. The predictors of cancer were evaluated. Descriptive statistics were used to summarize the results; comparative statistics were used to compare the cohorts; and logistical regression analysis was used to predict the risk. Forty-seven percent of the entire cohort was diagnosed with endometrial cancer. The median age was 63 years in the SLN cohort (N = 69) and 61 in the No-SLN cohort (N = 44) (p = 0.363). The median BMI was 34 Kg/m2 in the SLN cohort and 40 in the No-SLN cohort (p = 0.004). The bilateral SLN map was 92.8%, and the unilateral SLN map rate was 7.2%. There were no grade-3–4 complications in the SLN cohort, and four grade-3–4 complications in the No-SLN group (p = 0.021). A preoperative diagnosis of CAH bordering on or unable to rule out cancer was the only predictor of cancer. Sentinel lymph node sampling has a high map rate and low complications in CAH. We recommend a prospective study investigating the clinical benefit of the procedure.
Temperature-Dependent Structural Properties of Nickel and Cobalt Selenite Hydrates as Solar Water Evaporators
Authors: Taranova Anastasiia , Akbar Kamran , Moretti Elisa , Vomiero Alberto , Pezzotti Giuseppe , Morita Tatsuro , Marin Elia , Zhu Wenliang
Published: May 2024

Solar water evaporation offers a promising solution to address global water scarcity, utilizing renewable energy for purification and desalination. Transition-metal selenite hydrates (specifically nickel and cobalt) have shown potential as solar absorbers with high evaporation rates of 1.83 and 2.34 kg∙m−2∙h−1, but the reported discrepancy in evaporation rate deserves further investigation. This investigation aims to clarify their thermal stability for applications and determine the underlying mechanisms responsible for the differences. Nickel and cobalt selenite hydrate compositions were synthesized and investigated via thermogravimetric analysis, X-ray diffraction, and Raman spectroscopy to assess their temperature-induced structural and compositional variations. The results reveal distinct phase transitions and structural alterations under various temperature conditions for these two photothermal materials, providing valuable insights into the factors influencing water transportation and evaporation rates.
The Formation of the Strength of Castings including Stress and Strain Analysis
Authors: Maj Maria
Published: May 2024

This article presents some views on the subject of self- or residual stresses, trying to clarify some erroneously seemingly ingrained formulations in the introduction, which are widely used in castings and their classification (thermal, shrinkage, and phase stresses). For example, the location of their occurrence is often not specified, nor in which cross sections (volumes) they balance. In thin bars there are uniaxial stresses and in thin plates, stresses in two orthogonal directions are considered, while in castings, which are always three-dimensional objects, stresses in all planes should be considered. Meanwhile, to make matters worse, the complexity of calculations and possible experiments is rapidly increasing from the 1-axis to the 3-axis condition. A detailed analysis is made of how tensile and compressive stresses are calculated as a function of casting wall thickness, taking into account heat flow between walls of different thicknesses. The article presents selected methods of stress and strain testing, with particular emphasis on elasto-optical testing.
The Influence of Micronization on the Properties of Black Cumin Pressing Waste Material
Authors: Różyło Renata , Gładyszewski Grzegorz , Chocyk Dariusz , Dziki Dariusz , Świeca Michał , Matwijczuk Arkadiusz , Rząd Klaudia , Karcz Dariusz , Gawłowski Sławomir , Wójcik Monika , Gawlik Urszula
Published: May 2024

The purpose of this study was to investigate the effect of micronization on the characteristics of black cumin pressing waste material. The basic composition, amino acid, and fatty acid content of the raw material—specifically, black cumin pressing waste material—were determined. The samples were micronized in a planetary ball mill for periods ranging from 0 to 20 min. The particle sizes of micronized samples of black cumin pressing waste material were then examined using a laser analyzer, the Mastersizer 3000. The structures of the produced micronized powders was examined by X-ray diffraction. Additionally, the FTIR (Fourier-transform infrared) spectra of the micronized samples were recorded. The measurement of phenolic and antiradical properties was conducted both before and after in vitro digestion, and the evaluation of protein digestibility and trypsin inhibition was also conducted. The test results, including material properties, suggest that micronization for 10 min dramatically reduced particle diameters (d50) from 374.7 to 88.7 µm, whereas after 20 min, d50 decreased to only 64.5 µm. The results obtained using FTIR spectroscopy revealed alterations, especially in terms of intensity and, to a lesser extent, the shapes of the bands, indicating a significant impact on the molecular properties of the tested samples. X-ray diffraction profiles revealed that the internal structures of all powders are amorphous, and micronization methods have no effect on the internal structures of powders derived from black cumin pressing waste. Biochemical analyses revealed the viability of utilizing micronized powders from black cumin pressing waste materials as beneficial food additives, since micronization increased total phenolic extraction and antiradical activity.
Finite Element Analysis of Electromagnetic Forming Process and Optimization of Process Parameters Using RSM
Authors: Satonkar Nilesh , Venkatachalam Gopalan , Pitchumani Shenbaga Velu
Published: May 2024

Aluminium can benefit from the high-speed forming technique known as electromagnetic forming (EMF). EMF is increasingly used in automotive applications as a result of this capability. This technology depends on Lorentz force (Magnetic force) in the practical forming application which relies on different process parameters like forming a coil. A finite element model for the EMF process is built and studied in this work using the finite element analysis software ANSYS 2022 R1. The affecting process parameters are investigated using the Design of Experiments (DOE) approach. Response Surface Methodology (RSM) of the DOE approach is used by taking process parameters such as coil size, gap, and current density into account. The number of experiments is reduced by using Central Composite Design (CCD), an RSM model. To determine the optimal level of parameters, a magnetic force optimization study is carried out. The parameters of the EMF process (e.g., magnetic force) are investigated through a developed 2D finite element model and validated with available literature.
A Comparative Analysis of Metaheuristic Algorithms for Enhanced Parameter Estimation on Inverted Pendulum System Dynamics
Authors: Sanin-Villa Daniel , Rodriguez-Cabal Miguel Angel , Grisales-Noreña Luis Fernando , Ramirez-Neria Mario , Tejada Juan C.
Published: May 2024

This research explores the application of metaheuristic algorithms to refine parameter estimation in dynamic systems, with a focus on the inverted pendulum model. Three optimization techniques, Particle Swarm Optimization (PSO), Continuous Genetic Algorithm (CGA), and Salp Swarm Algorithm (SSA), are introduced to solve this problem. Through a thorough statistical evaluation, the optimal performance of each technique within the dynamic methodology is determined. Furthermore, the efficacy of these algorithms is demonstrated through experimental validation on a real prototype, providing practical insights into their performance. The outcomes of this study contribute to the advancement of control strategies by integrating precisely estimated physical parameters into various control algorithms, including PID controllers, fuzzy logic controllers, and model predictive controllers. Each algorithm ran 1000 times, and the SSA algorithm achieved the best performance, with the most accurate parameter estimation with a minimum error of 0.01501 N m and a mean solution error of 0.01506 N m. This precision was further underscored by its lowest standard deviation in RMSE (1.443 99 × 10−6 N m), indicating remarkable consistency across evaluations. The 95% confidence interval for error corroborated the algorithm’s reliability in deriving optimal solutions.
Microstructure Dependence of Magnetic Properties for Al1.5Fe3Co3Cr1 Multi-Principal-Element Alloy
Authors: Sun Shaoheng , Qiao Yaxia , Zhang Hao , Tu Dejun , Wang Guojun , Wang Zhenhua , Wang Qing
Published: May 2024

This study focuses on the microstructures and soft-magnetic properties of the Al1.5Fe3Co3Cr1 multi-principal-element alloy (MPEA) in different states. The MPEA was prepared using arc melting and suction-casting, followed by various heat treatments. The crystal structures were analyzed using X-ray diffraction (XRD), while the microstructures were characterized by means of transmission electron microscopy (TEM) and scanning electron microscopy (SEM). The results reveal that the MPEA consists mainly of coherent body-centered cubic (BCC) and B2 phases, with a moderate lattice misfit (ε = 0.14~0.21%) between them. The homogenized alloy shows the presence of coarse equiaxed grains and micro-scale cells, and it has good soft-magnetic properties with MS = 127 emu/g and HC = 143.3 A/m (1.8 Oe). The thermal stability of the alloy is found to be optimal after aging at 873 K, as there are no significant changes in microstructures and soft-magnetic properties. However, when the aging temperature increases to 973 K, the BCC nanoprecipitates are coarsened, leading to a decrease in the soft-magnetic properties.
Research on Adaptive Grasping with a Prosthetic Hand Based on Perceptual Information on Hardness and Surface Roughness
Authors: Wang Yuxuan , Tian Ye , Li Zhenyu , She Haotian , Jiang Zhihong
Published: May 2024

In order to solve the problems of methods that use a single form of sensing, the ease of causing deformation damage to the targets with a low hardness during grasping, and the slow sliding inhibition of a prosthetic hand when the grasping target slides, which are problems that exist in most current intelligent prosthetic hands, this study introduces an adaptive control strategy for prosthetic hands based on multi-sensor sensing. Using a force-sensing resistor (FSR) to collect changes in signals generated after contact with a target, a prosthetic hand can classify the target’s hardness level and adaptively provide the desired grasping force so as to reduce the deformation of and damage to the target in the process of grasping. A fiber-optic sensor collects the light reflected by the object to identify its surface roughness, so that the prosthetic hand adaptively adjusts the sliding inhibition method according to the surface roughness information to improve the grasping efficiency. By integrating information on the hardness and surface roughness of the target, an adaptive control strategy for a prosthetic hand is proposed. The experimental results showed that the adaptive control strategy was able to reduce the damage to the target by enabling the prosthetic hand to achieve stable grasping; after grasping the target with an initial force and generating sliding, the efficiency of slippage inhibition was improved, the target could be stably grasped in a shorter time, and the hardness, roughness and weight ranges of targets that could be grasped by the prosthetic hand were enlarged, thus improving the success rate of stable grasping under extreme conditions.
Whole Genome Sequencing Reveals Novel Insights about the Biocontrol Potential of Burkholderia ambifaria CF3 on Atractylodes lancea
Authors: Du Yongxi , Wang Tielin , Lv Chaogeng , Yan Binbin , Wan Xiufu , Wang Sheng , Kang Chuanzhi , Guo Lanping , Huang Luqi
Published: May 2024

Root rot caused by Fusarium spp. is the most destructive disease on Atractylodes lancea, one of the large bulks and most common traditional herbal plants in China. In this study, we isolated a bacterial strain, CF3, from the rhizosphere soil of A. lancea and determined its inhibitory effects on F. oxysporum in both in vitro and in vivo conditions. To deeply explore the biocontrol potential of CF3, we sequenced the whole genome and investigated the key pathways for the biosynthesis of many antibiotic compounds. The results revealed that CF3 is a member of Burkholderia ambifaria, harboring two chromosomes and one plasmid as other strains in this species. Five antibiotic compounds were found that could be synthesized due to the existence of the bio-synthesis pathways in the genome. Furthermore, the synthesis of antibiotic compounds should be confirmed by in vitro experiments and novel compounds should be purified and characterized in further studies.
In Vitro Assay Using Proboscidea parviflora W. and Phaseolus lunatus L. Plant Extracts to Control Pythium amazonianum
Authors: Fuentes Yisa María Ochoa , Plancarte Antonio Orozco , Chávez Ernesto Cerna , Díaz Aguilar Rocío de Jesús
Published: May 2024

Avocado tree wilt is a disease caused by Phytophthora cinnamomi Rands. Recently, this disease has been associated to Pythium amazonianum, another causal agent. Avocado tree wilt is being currently controlled with synthetic fungicides that kill beneficial microorganisms, polluting the environment and leading to resistance problems in plant pathogens. The current research work aims to provide alternative management using extracts from Proboscidea parviflora W. and Phaseolus lunatus L. to control the development of mycelia in P. amazonianum in vitro. Raw extracts were prepared at UAAAN Toxicology Laboratory, determining the inhibition percentages, inhibition concentrations and inhibition lethal times. Several concentrations of the plant extracts were evaluated using the poisoned medium methodology, showing that both extracts control and inhibit mycelial development, in particular P. lutatus, which inhibits mycelial growth at concentrations lower than 80 mg/L, being lower than P. parviflora extracts. These extracts are promising candidates for excellent control of Pythium amazonianum.
The Programmable Catalytic Core of 8-17 DNAzymes
Authors: Zhang Fumei , Shi Weiguo , Guo Lei , Liu Shihui , He Junlin
Published: May 2024

8-17 DNAzymes (8-17, 17E, Mg5, and 17EV1) are in vitro-selected catalytic DNA molecules that are capable of cleaving complementary RNAs. The conserved residues in their similar catalytic cores, together with the metal ions, were suggested to contribute to the catalytic reaction. Based on the contribution of the less conserved residues in the bulge loop residues (W12, A15, A15.0) and the internal stem, new catalytic cores of 8-17 DNAzymes were programmed. The internal stem CTC-GAG seems to be more favorable for the DNAzymes than CCG-GGC, while an extra W12.0 led to a significant loss of activity of DNAzymes, which is contrary to the positive effect of A15.0, by which a new active DNAzyme 17EM was derived. It conducts a faster reaction than 17E. It is most active in the presence of Pb2+, with the metal ion preference of Pb2+ >> Zn2+ > Mn2+ > Ca2+ ≈ Mg2+. In the Pb2+ and Zn2+-mediated reactions of 17EM and 17E, the same Na+- and pH dependence were also observed as what was observed for 17E and other 8-17 DNAzymes. Therefore, 17EM is another member of the 8-17 DNAzymes, and it could be applied as a potential biosensor for RNA and metal ions.
Direct and Sensitive Electrochemical Determination of Total Antioxidant Capacity in Foods Using Nanochannel-Based Enrichment of Redox Probes
Authors: Duan Lixia , Zhang Chaoyan , Xi Fengna , Su Danke , Zhang Wenhao
Published: May 2024

Simple and sensitive determination of total antioxidant capacity (TAC) in food samples is highly desirable. In this work, an electrochemical platform was established based on a silica nanochannel film (SNF)-modified electrode, facilitating fast and highly sensitive analysis of TAC in colored food samples. SNF was grown on low-cost and readily available tin indium oxide (ITO) electrode. Fe3+-phenanthroline complex-Fe(III)(phen)3 was applied as the probe, and underwent chemical reduction to form Fe2+-phenanthroline complex-Fe(II)(phen)3 in the presence of antioxidants. Utilizing an oxidative voltage of +1 V, chronoamperometry was employed to measure the current generated by the electrochemical oxidation of Fe(II)(phen)3, allowing for the assessment of antioxidants. As the negatively charged SNF displayed remarkable enrichment towards positively charged Fe(II)(phen)3, the sensitivity of detection can be significantly improved. When Trolox was employed as the standard antioxidant, the electrochemical sensor demonstrated a linear detection range from 0.01 μM to 1 μM and from 1 μM to 1000 μM, with a limit of detection (LOD) of 3.9 nM. The detection performance is better that that of the conventional colorimetric method with a linear de range from 1 μM to 40 μM. Owing to the anti-interfering ability of nanochannels, direct determination of TAC in colored samples including coffee, tea, and edible oils was realized.
Enhanced Efficiency and Stability of Sky Blue Perovskite Light-Emitting Diodes via Introducing Lead Acetate
Authors: Zhang Zequan , Niu Qiaoli , Chai Baoxiang , Xiong Junhao , Chen Yuqing , Zeng Wenjin , Peng Xinwen , Iwuoha Emmanuel Iheanyichukwu , Xia Ruidong
Published: May 2024

All-inorganic metal halide perovskite is promising for highly efficient and thermally stable perovskite light-emitting diodes (PeLEDs). However, there is still great room for improvement in the film quality, including low coverage and high trap density, which play a vital role in achieving high-efficiency PeLEDs. In this work, lead acetate (Pb(Ac)2) was introduced into the perovskite precursor solution as an additive. Experimental results show that perovskite films deposited from a one-step anti-solvent free solution process with increased surface coverage and reduced trap density were obtained, leading to enhanced photoluminescence (PL) intensity. More than that, the valence band maximum (VBM) of perovskite films was reduced, bringing about a better energy level matching the work function of the hole-injection layer (HIL) poly (3,4-ethylenedioxythiophene)-poly (styrene sulfonate) (PEDOT: PSS), which is facilitated for the hole injection, leading to a decrease in the turn-on voltage (Vth) of PeLEDs from 3.4 V for the control device to 2.6 V. Finally, the external quantum efficiency (EQE) of the sky blue PeLEDs (at 484 nm) increased from 0.09% to 0.66%. The principles of Pb(Ac)2 were thoroughly investigated by using X-ray photoelectron spectroscopy (XPS) and Fourier transform infrared spectroscopy (FTIR). This work provides a simple and effective strategy for improving the morphology of perovskite and therefore the performance of PeLEDs.
Molecular Docking Approach for Biological Interaction of Green Synthesized Nanoparticles
Authors: Kar Pallab , Oriola Ayodeji O. , Oyedeji Adebola O.
Published: May 2024

In recent years, significant progress has been made in the subject of nanotechnology, with a range of methods developed to synthesize precise-sized and shaped nanoparticles according to particular requirements. Often, the nanoparticles are created by employing dangerous reducing chemicals to reduce metal ions into uncharged nanoparticles. Green synthesis or biological approaches have been used recently to circumvent this issue because biological techniques are simple, inexpensive, safe, clean, and extremely productive. Nowadays, much research is being conducted on how different kinds of nanoparticles connect to proteins and nucleic acids using molecular docking models. Therefore, this review discusses the most recent advancements in molecular docking capacity to predict the interactions between various nanoparticles (NPs), such as ZnO, CuO, Ag, Au, and Fe3O4, and biological macromolecules.
Encapsulation of Probiotics within Double/Multiple Layer Beads/Carriers: A Concise Review
Authors: Agriopoulou Sofia , Smaoui Slim , Chaari Moufida , Varzakas Theodoros , Can Karaca Asli , Jafari Seid Mahdi
Published: May 2024

An increased demand for natural products nowadays most specifically probiotics (PROs) is evident since it comes in conjunction with beneficial health effects for consumers. In this regard, it is well known that encapsulation could positively affect the PROs’ viability throughout food manufacturing and long-term storage. This paper aims to analyze and review various double/multilayer strategies for encapsulation of PROs. Double-layer encapsulation of PROs by electrohydrodynamic atomization or electrospraying technology has been reported along with layer-by-layer assembly and water-in-oil-in-water (W1/O/W2) double emulsions to produce multilayer PROs-loaded carriers. Finally, their applications in food products are presented. The resistance and viability of loaded PROs to mechanical damage, during gastrointestinal transit and shelf life of these trapping systems, are also described. The PROs encapsulation in double- and multiple-layer coatings combined with other technologies can be examined to increase the opportunities for new functional products with amended functionalities opening a novel horizon in food technology.
Bis(2,2,2 trifluoroethyl) Phosphonate as a Convenient Precursor for the Synthesis of H-Phosphonates
Authors: Pohl Jean-Marie , Stöhr Fabian , Kramer Tim , Becker Jonathan , Göttlich Richard
Published: May 2024

A microwave-assisted synthesis of dialkyl and cyclic H-phosphonates via bis(2,2,2 trifluoroethyl) phosphonate (BTFEP) is described. This method enables the synthesis of various cyclic H-phosphonates and hetero-substituted dialkyl H-phosphonates by simple alcoholysis under non-inert and additive-free conditions. Short reaction times and the requirement for only stoichiometric amounts of alcohol render this method attractive for synthetic applications.
Cyanoacetohydrazide as a Novel Derivatization Agent for the Determination of UHPLC-HRMS Steroids in Urine
Authors: Temerdashev Azamat , Zorina Maria , Feng Yu-Qi , Gashimova Elina , Dotsenko Victor V. , Ioutsi Vitalij , Atapattu Sanka N.
Published: May 2024

The possibility of cyanoacetohydrazide usage as a novel derivatizing agent is demonstrated in the presented article, and a comparison with hydroxylamine as the most commonly used reagent is provided. Optimal conditions for steroid derivatization with cyanoacetohydrazide are provided. According to the collected data, the maximum yield of derivatives was observed at pH 2.8 within 70 min at 40 °C with 5 ng/mL limit of detection for all investigated analytes. It was shown that cyanoacetohydrazide derivatives produces both syn- and anti-forms as well as hydroxylamine, and their ratios were evaluated and shown in presented work. An efficiency enchantment from two to up to five times was achieved with a novel derivatization reagent. Its applicability for qualitative analysis of steroids in urine was presented at real samples. Additionally, the reproducible fragmentation of the derivatizing agent in collision-induced dissociation offers opportunities for simplified non-targeted steroidomic screening. Furthermore, cyanoacetohydrazide increases ionization efficiency in positive mode, which can eliminate the need for redundant high-resolution instrument runs required for both positive and negative mode analyses.
Hydration of N-Hydroxyurea from Ab Initio Molecular Dynamics Simulations
Authors: Balicki Mateusz , Śmiechowski Maciej
Published: May 2024

N-Hydroxyurea (HU) is an important chemotherapeutic agent used as a first-line treatment in conditions such as sickle cell disease and β-thalassemia, among others. To date, its properties as a hydrated molecule in the blood plasma or cytoplasm are dramatically understudied, although they may be crucial to the binding of HU to the radical catalytic site of ribonucleotide reductase, its molecular target. The purpose of this work is the comprehensive exploration of HU hydration. The topic is studied using ab initio molecular dynamic (AIMD) simulations that apply a first principles representation of the electron density of the system. This allows for the calculation of infrared spectra, which may be decomposed spatially to better capture the spectral signatures of solute–solvent interactions. The studied molecule is found to be strongly hydrated and tightly bound to the first shell water molecules. The analysis of the distance-dependent spectra of HU shows that the E and Z conformers spectrally affect, on average, 3.4 and 2.5 of the closest H2O molecules, respectively, in spheres of radii of 3.7 Å and 3.5 Å, respectively. The distance-dependent spectra corresponding to these cutoff radii show increased absorbance in the red-shifted part of the water OH stretching vibration band, indicating local enhancement of the solvent’s hydrogen bond network. The radially resolved IR spectra also demonstrate that HU effortlessly incorporates into the hydrogen bond network of water and has an enhancing effect on this network. Metadynamics simulations based on AIMD methodology provide a picture of the conformational equilibria of HU in solution. Contrary to previous investigations of an isolated HU molecule in the gas phase, the Z conformer of HU is found here to be more stable by 17.4 kJ·mol−1 than the E conformer, pointing at the crucial role that hydration plays in determining the conformational stability of solutes. The potential energy surface for the OH group rotation in HU indicates that there is no intramolecular hydrogen bond in Z-HU in water, in stark contrast to the isolated solute in the gas phase. Instead, the preferred orientation of the hydroxyl group is perpendicular to the molecular plane of the solute. In view of the known chaotropic effect of urea and its N-alkyl-substituted derivatives, N-hydroxyurea emerges as a unique urea derivative that exhibits a kosmotropic ordering of nearby water. This property may be of crucial importance for its binding to the catalytic site of ribonucleotide reductase with a concomitant displacement of a water molecule.
Structure–Activity Relationship Studies in a Series of Xanthine Inhibitors of SLACK Potassium Channels
Authors: Qunies Alshaima’a M. , Spitznagel Brittany D. , Du Yu , Peprah Paul K. , Mohamed Yasmeen K. , Weaver C. David , Emmitte Kyle A.
Published: May 2024

Gain-of-function mutations in the KCNT1 gene, which encodes the sodium-activated potassium channel known as SLACK, are associated with the rare but devastating developmental and epileptic encephalopathy known as epilepsy of infancy with migrating focal seizures (EIMFS). The design of small molecule inhibitors of SLACK channels represents a potential therapeutic approach to the treatment of EIMFS, other childhood epilepsies, and developmental disorders. Herein, we describe a hit optimization effort centered on a xanthine SLACK inhibitor (8) discovered via a high-throughput screen. Across three distinct regions of the chemotype, we synthesized 58 new analogs and tested each one in a whole-cell automated patch-clamp assay to develop structure–activity relationships for inhibition of SLACK channels. We further evaluated selected analogs for their selectivity versus a variety of other ion channels and for their activity versus clinically relevant SLACK mutants. Selectivity within the series was quite good, including versus hERG. Analog 80 (VU0948578) was a potent inhibitor of WT, A934T, and G288S SLACK, with IC50 values between 0.59 and 0.71 µM across these variants. VU0948578 represents a useful in vitro tool compound from a chemotype that is distinct from previously reported small molecule inhibitors of SLACK channels.
Application of High-Z Nanoparticles to Enhance Current Radiotherapy Treatment
Authors: Jackson Nolan , Cecchi Daniel , Beckham Wayne , Chithrani Devika B.
Published: May 2024

Radiotherapy is an essential component of the treatment regimens for many cancer patients. Despite recent technological advancements to improve dose delivery techniques, the dose escalation required to enhance tumor control is limited due to the inevitable toxicity to the surrounding healthy tissue. Therefore, the local enhancement of dosing in tumor sites can provide the necessary means to improve the treatment modality. In recent years, the emergence of nanotechnology has facilitated a unique opportunity to increase the efficacy of radiotherapy treatment. The application of high-atomic-number (Z) nanoparticles (NPs) can augment the effects of radiotherapy by increasing the sensitivity of cells to radiation. High-Z NPs can inherently act as radiosensitizers as well as serve as targeted delivery vehicles for radiosensitizing agents. In this work, the therapeutic benefits of high-Z NPs as radiosensitizers, such as their tumor-targeting capabilities and their mechanisms of sensitization, are discussed. Preclinical data supporting their application in radiotherapy treatment as well as the status of their clinical translation will be presented.
Magnetic Iron Oxide Nanoparticles Coated by Coumarin-Bound Copolymer for Enhanced Magneto- and Photothermal Heating and Luminescent Thermometry
Authors: Féron Alexiane , Catrouillet Sylvain , Sene Saad , Félix Gautier , Benkhaled Belkacem Tarek , Lapinte Vincent , Guari Yannick , Larionova Joulia
Published: May 2024

In this work, we report on the synthesis and investigation of new hybrid multifunctional iron oxide nanoparticles (IONPs) coated by coumarin-bound copolymer, which combine magneto- or photothermal heating with luminescent thermometry. A series of amphiphilic block copolymers, including Coum-C11-PPhOx27-PMOx59 and Coum-C11-PButOx8-PMOx42 bearing luminescent and photodimerizable coumarin moiety, as well as coumarin-free PPhOx27-PMOx57, were evaluated for their utility as luminescent thermometers and for encapsulating spherical 26 nm IONPs. The obtained IONP@Coum-C11-PPhOx27-PMOx59 nano-objects are perfectly dispersible in water and able to provide macroscopic heating remotely triggered by an alternating current magnetic field (AMF) with a specific absorption rate (SAR) value of 240 W.g−1 or laser irradiation with a photothermal conversion efficiency of η = 68%. On the other hand, they exhibit temperature-dependent emission of coumarin offering the function of luminescent thermometer, which operates in the visible region between 20 °C and 60 °C in water displaying a maximal relative thermal sensitivity (Sr) of 1.53%·°C−1 at 60 °C.
Vitamin D and Risk of Incident Type 2 Diabetes in Older Adults: An Updated Systematic Review and Meta-Analysis
Authors: Dominguez Ligia J. , Veronese Nicola , Marrone Eliana , Di Palermo Carla , Iommi Candela , Ruggirello Rosaria , Caffarelli Carla , Gonnelli Stefano , Barbagallo Mario
Published: May 2024

Vitamin D deficiency is very common worldwide, particularly in old age, when people are at the highest risk of the negative adverse consequences of hypovitaminosis D. Additionally to the recognized functions in the regulation of calcium absorption, bone remodeling, and bone growth, vitamin D plays a key role as a hormone, which is supported by various enzymatic, physiological, metabolic, and pathophysiological processes related to various human organs and systems. Accruing evidence supports that vitamin D plays a key role in pancreatic islet dysfunction and insulin resistance in type 2 diabetes. From an epidemiological viewpoint, numerous studies suggest that the growing incidence of type 2 diabetes in humans may be linked to the global trend of prevalent vitamin D insufficiency. In the past, this association has raised discussions due to the equivocal results, which lately have been more convincing of the true role of vitamin D supplementation in the prevention of incident type 2 diabetes. Most meta-analyses evaluating this role have been conducted in adults or young older persons (50–60 years old), with only one focusing on older populations, even if this is the population at greater risk of both hypovitaminosis D and type 2 diabetes. Therefore, we conducted an update of the previous systematic review and meta-analysis examining whether hypovitaminosis D (low serum 25OHD levels) can predict incident diabetes in prospective longitudinal studies among older adults. We found that low 25OHD was associated with incident diabetes in older adults even after adjusting for several relevant potential confounders, confirming and updating the results of the only previous meta-analysis conducted in 2017.
Co-Supplementation of Baobab Fiber and Arabic Gum Synergistically Modulates the In Vitro Human Gut Microbiome Revealing Complementary and Promising Prebiotic Properties
Authors: Duysburgh Cindy , Govaert Marlies , Guillemet Damien , Marzorati Massimo
Published: May 2024

Arabic gum, a high molecular weight heteropolysaccharide, is a promising prebiotic candidate as its fermentation occurs more distally in the colon, which is the region where most chronic colonic diseases originate. Baobab fiber could be complementary due to its relatively simple structure, facilitating breakdown in the proximal colon. Therefore, the current study aimed to gain insight into how the human gut microbiota was affected in response to long-term baobab fiber and Arabic gum supplementation when tested individually or as a combination of both, allowing the identification of potential complementary and/or synergetic effects. The validated Simulator of the Human Intestinal Microbial Ecosystem (SHIME®), an in vitro gut model simulating the entire human gastrointestinal tract, was used. The microbial metabolic activity was examined, and quantitative 16S-targeted Illumina sequencing was used to monitor the gut microbial composition. Moreover, the effect on the gut microbial metabolome was quantitatively analyzed. Repeated administration of baobab fiber, Arabic gum, and their combination had a significant effect on the metabolic activity, diversity index, and community composition of the microbiome present in the simulated proximal and distal colon with specific impacts on Bifidobacteriaceae and Faecalibacterium prausnitzii. Despite the lower dosage strategy (2.5 g/day), co-supplementation of both compounds resulted in some specific synergistic prebiotic effects, including a biological activity throughout the entire colon, SCFA synthesis including a synergy on propionate, specifically increasing abundance of Akkermansiaceae and Christensenellaceae in the distal colon region, and enhancing levels of spermidine and other metabolites of interest (such as serotonin and ProBetaine).
Susceptibility to Electronic Cigarette and Consumption Patterns in Adolescents
Authors: Santano-Mogena Esperanza , Rico-Martín Sergio , Franco-Antonio Cristina , Cordovilla-Guardia Sergio
Published: May 2024

The use of electronic cigarettes (ECs) is a major problem globally. Susceptibility and curiosity are important factors that develop prior to the onset of substance use, such as ECs, and are therefore considered as predictors. Both factors are used to obtain an extended index of susceptibility (ESIe-c), which allows the identification of adolescents who are at risk of starting to use these devices. The aim of this study was to determine the prevalence of EC consumption and to assess the association of possible predictors with susceptibility to use and experimentation with ECs among adolescents. A cross-sectional study was carried out in 377 adolescents (53.0% female). Participants were compared according to their experimentation with ECs. A total of 45.9% had already used electronic cigarettes, and 20.8% were current users. Among those who had not tried electronic cigarettes, 43.3% had a medium-high susceptibility to EC initiation. Consumption among close friends, receiving offers of consumption and alcohol consumption were associated with initiation. There was an inverse association between a medium susceptibility index electronic cigarette score and the consumption of cigarettes and positive affect; on the other hand, the lack of premeditation was associated with a higher susceptibility index score. Intrapersonal factors and social factors seem to influence the ESIe-c and onset of EC use, respectively. The main conclusion in this study is that susceptibility is influenced by intrapersonal factors such as affectivity and impulsivity through the lack of premeditation, and by social factors such as EC consumption by best friends.
Highly Oxygenated Cyclobutane Ring in Biomolecules: Insights into Structure and Activity
Authors: Dembitsky Valery M.
Published: May 2024

This review explores the unique structural and functional characteristics of natural products featuring highly oxygenated cyclobutane rings, with a specific focus on oxetane and 1,2-dioxetane motifs. It presents the structures and biological activities of compounds containing these rings, highlighting their contribution to molecular stability and pharmacological potency. Through detailed case studies and recent research findings, it has been demonstrated that these oxygen-rich rings enhance the molecular diversity and biological efficacy of natural products, potentially offering new avenues for drug development. Notably, these compounds are predominantly synthesized by microorganisms and can also be found in extracts from fungi, plants, and certain marine invertebrates. Compounds with oxetane and 1,2-dioxetane rings are primarily noted for their strong antineoplastic properties, among other biological activities. In contrast, most 1,2-dioxetanes exhibit potent antiprotozoal effects. It is important to note that 1,2-dioxetanes often serve as intermediate products in oxidation reactions, characterized by their instability and propensity to decompose into new compounds.
Review of Poliovirus Transmission and Economic Modeling to Support Global Polio Eradication: 2020–2024
Authors: Thompson Kimberly M. , Badizadegan Kamran
Published: May 2024

Continued investment in the development and application of mathematical models of poliovirus transmission, economics, and risks leads to their use in support of polio endgame strategy development and risk management policies. This study complements an earlier review covering the period 2000–2019 and discusses the evolution of studies published since 2020 by modeling groups supported by the Global Polio Eradication Initiative (GPEI) partners and others. We systematically review modeling papers published in English in peer-reviewed journals from 2020–2024.25 that focus on poliovirus transmission and health economic analyses. In spite of the long-anticipated end of poliovirus transmission and the GPEI sunset, which would lead to the end of its support for modeling, we find that the number of modeling groups supported by GPEI partners doubled and the rate of their publications increased. Modeling continued to play a role in supporting GPEI and national/regional policies, but changes in polio eradication governance, decentralized management and decision-making, and increased heterogeneity in modeling approaches and findings decreased the overall impact of modeling results. Meanwhile, the failure of the 2016 globally coordinated cessation of type 2 oral poliovirus vaccine use for preventive immunization and the introduction of new poliovirus vaccines and formulation, increased the complexity and uncertainty of poliovirus transmission and economic models and policy recommendations during this time.
Exploring the Antibacterial Potential of Artemisia judaica Compounds Targeting the Hydrolase/Antibiotic Protein in Klebsiella pneumoniae: In Vitro and In Silico Investigations
Authors: Alshammari Fahdah Ayed
Published: May 2024

Carbapenem antibiotic resistance is an emerging medical concern. Bacteria that possess the Klebsiella pneumoniae carbapenemase (KPC) protein, an enzyme that catalyzes the degradation of carbapenem antibiotics, have exhibited remarkable resistance to traditional and even modern therapeutic approaches. This study aimed to identify potential natural drug candidates sourced from the leaves of Artemisia judaica (A. judaica). The phytoconstituents present in A. judaica dried leaves were extracted using ethanol 80%. A reasonable amount of the extract was used to identify these phytochemicals via gas chromatography/mass spectrometry (GC/MS). One hundred twenty-two bioactive compounds from A. judaica were identified and subjected to docking analysis against the target bacterial protein. Four compounds (PubChem CID: 6917974, 159099, 628694, and 482788) were selected based on favorable docking scores (−9, −7.8, −7.7, and −7.5 kcal/mol). This computational investigation highlights the potential of these four compounds as promising antibacterial candidates against the specific KPC protein. Additionally, in vitro antibacterial assays using A. judaica extracts were conducted. The minimum inhibitory concentration (MIC) against the bacterium K. pneumonia was 125 μg/mL. Well–disk diffusion tests exhibited inhibition zones ranging from 10.3 ± 0.5 mm to 17 ± 0.5 mm at different concentrations, and time–kill kinetics at 12 h indicated effective inhibition of bacterial growth by A. judaica leaf extracts. Our findings have revealed the pharmaceutical potential of Artemisia judaica as a natural source for drug candidates against carbapenem-resistant pathogens.