bluuebunny/crossref_metadata_2025 huggingface dataset:
Photoactivated ultralong room‐temperature phosphorescence from epoxy polymer films doped with carbazole derivatives for erasable light printing
Authors: Du Yongkang , Yang Zixuan , Wu Shiying , Liu Yucheng , Yang Zhan , Mao Zhu , Li Jian‐An , Zheng Chunxiong , Shi Guang , Chi Zhenguo , Xu Bingjia
Published: May 2024

The development of polymer‐based luminescent materials with efficient and switchable ultralong organic phosphorescence (UOP) under ambient conditions is of great importance but remains challenging. In this work, three new organic luminogens have been developed by attaching the ethyl benzoate to the nitrogen atoms of carbazole, 7H‐benzo[c]carbazole, and 7H‐dibenzo[c,g]carbazole via the Buchwald‐Hartwig coupling reaction, respectively. Subsequently, they are embedded into epoxy polymers through doping into the mixtures of bisphenol A diglycidyl ether and 1,3‐propylenediamine, followed by a thermal curing reaction. It is found that the resulting polymer films EB‐BCz@EP and EB‐2BCz@EP show unique photoactivated UOP properties. After UV light irradiation, their phosphorescence quantum yields are up to 7.6%, and the lifetimes reach 1.84 and 1.18 s, respectively. These observations suggest that it is possible to elevate the UOP lifetime without reducing the phosphorescence quantum yield by tuning the molecular structure of the guest luminogen. Upon thermal annealing, the photoactivated polymer films can recover to the pristine state, demonstrating switchable UOP characteristics of the polymer films in the air. Inspired by these exciting results, the EB‐2BCz@EP has been successfully explored as a transparent polymer film for erasable light printing.
2D and 3D visualization of herbaceous plant–plant contact zones using high‐resolution X‐ray computed tomography (HRXCT)
Authors: Kithinji Hildah K. , Dayou Olivier , Botton‐Divet Léo , Stach Thomas , Wicke Susann
Published: May 2024

Societal Impact Statement

Parasitic plants that deprive crops of water and nutrients are an increasingly concerning food security issue, affecting the livelihood of millions of subsistence, small‐ and mid‐scale farmers. An in‐depth understanding of parasite–host interactions is required to develop species‐specific and ecologically sustainable parasite management methods. The non‐invasive visualization of herbaceous contact zones, applicable to diverse parasite–host pathosystems presented in this study, brings methodological advance to the research of biotic interactions between crops and plant parasites belonging to the most devastating parasitic plant family (Orobanchaceae). This work also provides first insights into how the parasites' feeding organ displaces host tissue beyond the direct parasite–host interface.

High‐resolution X‐ray computed tomography (HRXCT) enables sectioning‐free two‐dimensional imaging of biological structures and reconstruction of three‐dimensional objects. Although its application is common in many areas of biomedicine and despite its flexibility regarding resolution levels, the technology remains underutilized in the plant sciences. Here, we explored HRXCT for the study of parasitic plant–plant interactions by developing protocols to access soft‐tissue host–parasite contact zones at cell‐level resolution. We tested various sample preparation methods and contrast stains for their efficiency to improve the imaging of haustorium samples. In doing so, we achieved cellular resolution with the visible cellular organization of haustorial structures, especially of the vascular system. Fresh stained and dehydrated sample preparation of soft haustoria enables the highest spatial resolution with fine‐cellular discrimination of haustorium versus host cells. Application of cell‐level resolved HRXCT to five pathosystems: Alectra‐cowpea, Phelipanche‐tomato, Phtheirospermum‐tomato, Rhamphicarpa‐tomato, and Striga‐sorghum highlighted a life history‐specific organization and uncovered an as yet undescribed internal displacement of host tissue at parasite–host interfaces. Following image‐based training, our HRXCT approach could invoke AI‐based cell recognition for automated parasite cell–host cell differentiation. Superseding extensive microsectioning for 3D imaging, the newly established HRXCT protocol for 2D‐ and 3D‐visualization of herbaceous plant–plant contact zones and the first insights gained from it, is useful for mid‐throughput, comparative studies of parasitic plant–host interactions.
Influence and comparison of cylindrical engineered defects on detonation waveshape in a rubberized RDX explosive
Authors: Lawrence Joseph R. , Montoya Gabriel A. , Koeblitz Austin D. , Son Steven F.
Published: May 2024

Inhomogeneities within explosives affect the sensitivity and detonation waveshape of energetic materials. The influence of voids on explosive initiation has been well documented; however, the effects that voids between 0.1 mm and 10 mm have on a propagating detonation wave remains largely unexplored. The effect of single cylindrical voids on detonation waveshape and re‐initiation was examined here using manufactured voids in a rubberized 1,3,5‐trinitro‐1,3,5‐triazinane (RDX) explosive. Two streak imaging techniques were fielded to investigate void influence. For the first, back‐surface streak imaging, the location of the void on the samples was changed and the resulting change in detonation waveshape at the downstream breakout was captured using a streak camera in cut‐back experiments. The results from this experiment showed the effects of an initial jet form for short cut‐back distances and as shock propagation progressed, the jet formation was absorbed by the unaffected portions of the wave front. The second method, top‐surface streak imaging, was used to investigate the re‐initiation/downstream propagation of the detonation front and the detonation velocity of the rubberized explosive. These experiments were compared to similar experimental results from machined voids in PBX 9501, an 1,3,5,7‐tetranitro‐1,3,5,7‐tetrazocane (HMX)‐based explosive, to investigate the interaction of a detonation wave with a 0.5 mm void for different explosives. The experiments were also compared to simulations using a multi‐dimensional and multi‐material hydrodynamic code. These results showed the influence that small features can have on detonation waveshaping and how explosive properties play a key role in that interaction.
Electrostatics introduce a trade‐off between mesophilic stability and adaptation in halophilic proteins
Authors: Herrero‐Alfonso Pablo , Pejenaute Alba , Millet Oscar , Ortega‐Quintanilla Gabriel
Published: May 2024

Extremophile organisms have adapted to extreme physicochemical conditions. Halophilic organisms, in particular, survive at very high salt concentrations. To achieve this, they have engineered the surface of their proteins to increase the number of short, polar and acidic amino acids, while decreasing large, hydrophobic and basic residues. While these adaptations initially decrease protein stability in the absence of salt, they grant halophilic proteins remarkable stability in environments with extremely high salt concentrations, where non‐adapted proteins unfold and aggregate. The molecular mechanisms by which halophilic proteins achieve this, however, are not yet clear. Here, we test the hypothesis that the halophilic amino acid composition destabilizes the surface of the protein, but in exchange improves the stability in the presence of salts. To do that, we have measured the folding thermodynamics of various protein variants with different degrees of halophilicity in the absence and presence of different salts, and at different pH values to tune the ionization state of the acidic amino acids. Our results show that halophilic amino acids decrease the stability of halophilic proteins under mesophilic conditions, but in exchange improve salt‐induced stabilization and solubility. We also find that, in contrast to traditional assumptions, contributions arising from hydrophobic effect and preferential ion exclusion are more relevant for haloadaptation than electrostatics. Overall, our findings suggest a trade‐off between folding thermodynamics and halophilic adaptation to optimize proteins for hypersaline environments.
ProkDBP: Toward more precise identification of prokaryoticDNAbinding proteins
Authors: Pradhan Upendra Kumar , Meher Prabina Kumar , Naha Sanchita , Das Ritwika , Gupta Ajit , Parsad Rajender
Published: May 2024

Prokaryotic DNA binding proteins (DBPs) play pivotal roles in governing gene regulation, DNA replication, and various cellular functions. Accurate computational models for predicting prokaryotic DBPs hold immense promise in accelerating the discovery of novel proteins, fostering a deeper understanding of prokaryotic biology, and facilitating the development of therapeutics targeting for potential disease interventions. However, existing generic prediction models often exhibit lower accuracy in predicting prokaryotic DBPs. To address this gap, we introduce ProkDBP, a novel machine learning‐driven computational model for prediction of prokaryotic DBPs. For prediction, a total of nine shallow learning algorithms and five deep learning models were utilized, with the shallow learning models demonstrating higher performance metrics compared to their deep learning counterparts. The light gradient boosting machine (LGBM), coupled with evolutionarily significant features selected via random forest variable importance measure (RF‐VIM) yielded the highest five‐fold cross‐validation accuracy. The model achieved the highest auROC (0.9534) and auPRC (0.9575) among the 14 machine learning models evaluated. Additionally, ProkDBP demonstrated substantial performance with an independent dataset, exhibiting higher values of auROC (0.9332) and auPRC (0.9371). Notably, when benchmarked against several cutting‐edge existing models, ProkDBP showcased superior predictive accuracy. Furthermore, to promote accessibility and usability, ProkDBP (https://iasri-sg.icar.gov.in/prokdbp/) is available as an online prediction tool, enabling free access to interested users. This tool stands as a significant contribution, enhancing the repertoire of resources for accurate and efficient prediction of prokaryotic DBPs.
Mutational and structural studies of (βα)8‐barrel fold methylene‐tetrahydropterin reductases utilizing a common catalytic mechanism
Authors: Gehl Manuel , Demmer Ulrike , Ermler Ulrich , Shima Seigo
Published: May 2024

Methylene‐tetrahydropterin reductases catalyze the reduction of a methylene to a methyl group bound to a reduced pterin as C1 carrier in various one‐carbon (C1) metabolisms. F420‐dependent methylene‐tetrahydromethanopterin (methylene‐H4MPT) reductase (Mer) and the flavin‐independent methylene‐tetrahydrofolate (methylene‐H4F) reductase (Mfr) use a ternary complex mechanism for the direct transfer of a hydride from F420H2 and NAD(P)H to the respective methylene group, whereas FAD‐dependent methylene‐H4F reductase (MTHFR) uses FAD as prosthetic group and a ping–pong mechanism to catalyze the reduction of methylene‐H4F. A ternary complex structure and a thereof derived catalytic mechanism of MTHFR is available, while no ternary complex structures of Mfr or Mer are reported. Here, Mer from Methanocaldococcus jannaschii (jMer) was heterologously produced and the crystal structures of the enzyme with and without F420 were determined. A ternary complex of jMer was modeled on the basis of the jMer‐F420 structure and the ternary complex structure of MTHFR by superimposing the polypeptide after fixing hydride‐transferring atoms of the flavins on each other, and by the subsequent transfer of the methyl‐tetrahydropterin from MTHFR to jMer. Mutational analysis of four functional amino acids, which are similarly positioned in the three reductase structures, indicated despite the insignificant sequence identity, a common catalytic mechanism with a 5‐iminium cation of methylene‐tetrahydropterin as intermediate protonated by a shared glutamate. According to structural, mutational and phylogenetic analysis, the evolution of the three reductases most likely proceeds via a convergent development although a divergent scenario requiring drastic structural changes of the common ancestor cannot be completely ruled out.
Decoding the mechanism governing the structural stability of wheat germ agglutinin and its isolated domains: A combined calorimetric, NMR, and MD simulation study
Authors: Medrano‐Cerano Jorge Luis , Cofas‐Vargas Luis Fernando , Leyva Eduardo , Rauda‐Ceja Jesús Antonio , Calderón‐Vargas Mateo , Cano‐Sánchez Patricia , Titaux‐Delgado Gustavo , Melchor‐Meneses Carolina Monserrath , Hernández‐Arana Andrés , del Río‐Portilla Federico , García‐Hernández Enrique
Published: May 2024

Wheat germ agglutinin (WGA) demonstrates potential as an oral delivery agent owing to its selective binding to carbohydrates and its capacity to traverse biological membranes. In this study, we employed differential scanning calorimetry and molecular dynamics simulations to comprehensively characterize the thermal unfolding process of both the complete lectin and its four isolated domains. Furthermore, we present the nuclear magnetic resonance structures of three domains that were previously lacking experimental structures in their isolated forms. Our results provide a collective understanding of the energetic and structural factors governing the intricate unfolding mechanism of the complete agglutinin, shedding light on the specific role played by each domain in this process. The analysis revealed negligible interdomain cooperativity, highlighting instead significant coupling between dimer dissociation and the unfolding of the more labile domains. By comparing the dominant interactions, we rationalized the stability differences among the domains. Understanding the structural stability of WGA opens avenues for enhanced drug delivery strategies, underscoring its potential as a promising carrier throughout the gastrointestinal environment.
Effects of natural Ionones and derived novel analogues with simplified structures on behavioral responses of whiteflies
Authors: Qi Wensong , Lu Yiming , Shao Xusheng , Maienfisch Peter
Published: May 2024

BACKGROUND

Whiteflies are major pests in agriculture, causing damage to crops and transmitting plant viruses. Using Volatile Organic Compounds (VOCs) as semiochemicals offers a sustainable approach for combating whiteflies. One such group of compounds, represented by β‐ionone, has been found to possess repellent/attractant properties. To further explore the behavioral effects of these compounds on whiteflies, we selected five natural ionone compounds and synthesized six novel analogues to examine the impact of structural variations on whitefly behavior.

RESULTS

Our results demonstrated that β‐ionone and its analogues have a significant impact on the behavior of whiteflies. Among them, 0.01% pseudo ionone solution exhibited an attractant effect on whiteflies. Notably, the application of 1% β‐ionone and 0.1% β‐ionol solution demonstrated a notable repellent effect and oviposition deterrent effect on whitefly. We also found that the novel ionone analogue (±)1A exhibited a strong repellent effect. Both β‐ionol and compound (±)1A possess high logP values and low saturation vapor pressures, which contribute to enhanced lipophilicity, making them more likely to penetrate insect antennae and prolong their presence in the air.

CONCLUSION

The newly discovered ionone analogue (±)1A and β‐ionol exhibit improved repellent effects, while pseudo ionone shows an attractant effect. These three compounds hold promising potential for development as novel biological control agents. Our work highlights the efficacy of VOCs as a protection method against whiteflies. These findings indicate that our new technology for a ‘push–pull’ control method of B. tabaci can offer a novel tool for integrated pest management (IPM). © 2024 Society of Chemical Industry.
Elucidating nonlinear pharmacokinetics of telmisartan: Integration of target‐mediated drug disposition and OATP1B3‐mediated hepatic uptake in a physiologically based model
Authors: Tsuchitani Toshiaki , Tomaru Atsuko , Aoki Yasunori , Ishiguro Naoki , Tsuda Yasuhiro , Sugiyama Yuichi
Published: May 2024

Telmisartan, a selective inhibitor of angiotensin II receptor type 1 (AT1), demonstrates nonlinear pharmacokinetics (PK) when orally administered in ascending doses to healthy volunteers, but the underlying mechanisms remain unclear. This study presents a physiologically based pharmacokinetic model integrated with target‐mediated drug disposition (TMDD‐PBPK model) to explore the mechanism of its nonlinear PK. We employed the Cluster‐Gauss Newton method for top‐down analysis, estimating the in vivo Km,OATP1B3 (Michaelis–Menten constant for telmisartan hepatic uptake via Organic Anion Transporting Polypeptide 1B3) to be 2.0–5.7 nM. This range is significantly lower than the reported in vitro value of 810 nM, obtained in 0.3% human serum albumin (HSA) conditions. Further validation was achieved through in vitro assessment in plated human hepatocytes with 4.5% HSA, showing a Km of 4.5 nM. These results underscore the importance of albumin‐mediated uptake effect for the hepatic uptake of telmisartan. Our TMDD‐PBPK model, developed through a “middle‐out” approach, underwent sensitivity analysis to identify key factors in the nonlinear PK of telmisartan. We found that the nonlinearity in the area under the concentration–time curve (AUC) and/or maximum concentration (Cmax) of telmisartan is sensitive to Km,OATP1B3 across all dosages. Additionally, the dissociation constant (Kd) for telmisartan binding to the AT1 receptor, along with its receptor abundance, notably influences PK at lower doses (below 20 mg). In conclusion, the nonlinear PK of telmisartan appears primarily driven by hepatic uptake saturation across all dose ranges and by AT1‐receptor binding saturation, notably at lower doses.
Global seroprevalence and prevalence of infection of influenza in dogs (Canis familiaris): A systematic review and meta‐analysis
Authors: Leung Char , King Amy Nishio , Barker Phoebe Rosemary Alice , Alshallal Abdulwahab Dhari , Lee Jia Yi , Su Li
Published: May 2024

Influenza in dogs holds considerable public health significance due to their close companionship with humans, yet several facets of this phenomenon remain largely unexplored. This study undertook a systematic review and meta‐analysis of observational studies to gauge the global seroprevalence of influenza in dogs. We also assessed whether pet dogs exhibited a higher seroprevalence of influenza compared to non‐pet dogs, explored seasonal variations in seroprevalence, scrutinised the design and reporting standards of existing studies, and elucidated the geographical distribution of canine influenza virus (cIV). A comprehensive analysis of 97 studies spanning 27 countries revealed that seroprevalence of various influenza strains in dogs consistently registered below 10% and exhibited relative stability over the past decade. Significantly, we noted that seroprevalence of human influenza virus was notably higher in pet dogs compared to their non‐pet counterparts, whereas seroprevalence of other influenza strains remained relatively uniform among both categories of dogs. Seasonal variations in seroprevalence of cIV were not observed. In summary, our findings indicated the global circulation of cIV strains H3N2 and H3N8, with other strains primarily confined to China. Given the lack of reported cases of the transmission of cIV from dogs to humans, our findings suggest a higher risk of reverse zoonosis than zoonosis. Finally, we strongly advocate for standardised reporting guidelines to underpin future canine influenza research endeavours.
Soil moisture and probe characteristics affect core integrity and soil test results
Authors: Drescher Gerson L. , Slaton Nathan A. , Ahmad Uzair , Smartt Alden D. , Roberts Trenton L. , Gbur Edward E.
Published: May 2024

Proper soil sampling is critical for accurate fertilizer recommendations. Samples collected in extremely wet or dry conditions may compromise the integrity of the sample and influence analytical results. We evaluated the effects of six soil moistures, two sampling depths (0–10 and 0–15 cm), and two soil probes on soil core uniformity and soil test results. Moisture treatments encompassed a range from dry (11.2%–18.5% moisture) to saturated conditions in Captina, Dewitt, Calhoun, and Calloway silt loam soils. Core depth and dry core weight were measured in all soils, and pH and Mehlich‐3 extractable P, K, S, and Zn were assessed for Calhoun and Calloway soils. Soil moisture, probe, or their interaction influenced core depth and weight, while chemical properties were significantly affected only by soil moisture. Sampling very dry or saturated soils compromised the collection of uniform cores mainly for the 0‐ to 15‐cm depth. Soil pH tended to increase with increasing moisture, but the mean values fluctuated only ±0.3 units. Across soils and depths, extractable S consistently decreased by 16%–48% as soil moisture at sampling time increased. Phosphorus was affected by soil moisture for 0–15 cm samples in both soils but showed no clear pattern. Soil moisture at the time of sampling affected soil test K for both soils and sample depths with individual cores varying up to 47 mg kg−1 (i.e., 59–106 mg kg−1). Greater soil test P and K variability occurred for very dry and wet conditions, which often prohibit collecting samples to the proper depth and could impact fertilizer rate recommendations.
Design and sample size determination for multiple‐dose randomized phase II trials for dose optimization
Authors: Yang Peng , Li Daniel , Lin Ruitao , Huang Bo , Yuan Ying
Published: May 2024

The U.S. Food and Drug Administration (FDA) has launched Project Optimus to shift dose selection from the maximum tolerated dose (MTD) to the dose that produces the optimal risk‐benefit tradeoff. One approach highlighted in the FDA's guidance involves conducting a randomized phase II trial following the completion of a phase I trial, where multiple doses (typically including the MTD and one or two doses lower than the MTD) are compared to identify the optimal dose that maximizes the benefit‐risk tradeoff. This article focuses on the design of such a multiple‐dose randomized trial, specifically the determination of the sample size. We generalized the standard definitions of type I error and power to accommodate the unique characteristics of dose optimization and derived a decision rule along with an algorithm to determine the optimal sample size. The resulting design is referred to as MERIT (Multiple‐dosE RandomIzed Trial design for dose optimization based on toxicity and efficacy). Simulation studies demonstrate that MERIT has desirable operating characteristics, and a sample size between 20 and 40 per dosage arm often offers reasonable power and type I errors to ensure patient safety and benefit. To facilitate the implementation of the MERIT design, we provide software, available at https://www.trialdesign.org.
Sample size calculation for comparing two screening tests when the gold standard is missing at random
Authors: Wu Yougui
Published: May 2024

Sample size formulas have been proposed for comparing two sensitivities (specificities) in the presence of verification bias under a paired design. However, the existing sample size formulas involve lengthy calculations of derivatives and are too complicated to implement. In this paper, we propose alternative sample size formulas for each of three existing tests, two Wald tests and one weighted McNemar's test. The proposed sample size formulas are more intuitive and simpler to implement than their existing counterparts. Furthermore, by comparing the sample sizes calculated based on the three tests, we can show that the three tests have similar sample sizes even though the weighted McNemar's test only use the data from discordant pairs whereas the two Wald tests also use the additional data from accordant pairs.
Incorporating Fluorescent Organosilica and Zeolitic Imidazolate Frameworks into Periodic Mesoporous Organosilica for the Enhanced Cargo Delivery of 5‐Fluorouracil
Authors: Huynh Linh Ty , Nguyen Thao Vy Thi , Mai Ngoc Xuan Dat , Doan Tan Le Hoang , Do Han Hoang , Pham Quyen Toan , Minh Tri Le , Ung Thuy Dieu Thi , Thuy Nguyen Linh Ho
Published: May 2024

Nanosized zeolitic imidazolate frameworks (nZIFs) are being researched as 5‐fluorouracil (5‐FU) carriers for the treatment of cancer. The surface functionalization of ZIFs with periodic mesoporous organosilicas (PMOs) is expected to enhance stability and prevent the flocculation of nZIFs. In this study, ZIF‐7 nanomaterials and fluorescent organosilicas (FITC−APTES) were effectively introduced into PMO nanoparticles, and the resulting product was named ZIF‐7@PMO. The surface functionalization with the PMO nanoparticles enhanced the chemical stability of ZIF‐7 nanoparticles in ethanol. The study examined the impact of temperature on the synthesis of ZIF‐7@PMO and found that low temperatures were more conducive to the encapsulation of ZIF‐7 nanoparticles and fluorescent organosilica, as well as pore size retention. Moreover, the drug storage capacity of the ZIF‐7@PMO nanoparticles was evaluated via their loading and release of 5‐FU. The results revealed that the ZIF‐7@PMO nanoparticles could adsorb 5‐FU with a loading capacity of 100–140 mg g−1 for 24 h. ZIF‐7@PMO released half of 5‐FU amount within 8 h before releasing a maximum of 75 % within 3 days. Therefore, the fluorescent ZIF‐7@PMO nanoparticles could be a potential drug carrier in the field of controlled drug delivery.
Phosphate Esters: New Coating Materials for a Sustainable Release Paper.
Authors: Abenghal Lahbib , Brouillette François
Published: May 2024

Paper manufacturers have long used silicone as the coating agent for release liners. However, silicone‐based release paper is very difficult to recycle due to covalent bonds between silicone and fibers. The most suitable solution to overcome this problem is to use alternative coating materials with adequate release properties, provided that they can be easily repulped in typical paper recycling facilities. We proposed a coating agent composed of phosphate esters and dimethylacetamide in order to manufacture a recyclable and efficient release paper. Analyses carried out on coated sheets showed that phosphate esters allowed the formation of a surface with adequate release properties (low peeling force and surface free energy). In addition, the residual adhesion values obtained with phosphate esters confirmed that they are well anchored on the backing paper surface, thus limiting the mass transfer to the adhesive tape.
One‐Step Synthesis of Phase‐Controlled Co2P Nanoparticles as an Electrocatalyst for Hydrogen Evolution Reaction
Authors: Kumaravel Sabarish , Joseph Sahaya Anand T. , Saravanan P. , Haldorai Yuvaraj , Kumar Ramasamy Thangavel Rajendra
Published: May 2024

Cobalt phosphides have been investigated as potentially useful electrocatalysts for accelerating hydrogen evolution. Cobalt phosphide electrocatalysts are synthesized in a single step at varied phosphating temperatures (350, 400, 450 °C) via the gas phase approach. Synthesized at a phosphating temperature of 350 °C, Co2P (CP‐350) transforms into a mixed phase that contains both Co2P and CoP (CP‐400 and CP‐450) as the phosphating temperature goes up which is confirmed by XRD. CP‐350, CP‐400, and CP‐450 exhibited overpotentials of 181, 270, and 293 mV respectively with Tafel slopes of 112, 146, and 175 mV/dec. In contrast to CP‐400 and CP‐450, CP‐350 revealed superior hydrogen evolution reaction (HER) performance and stability for up to 12 h due to its pure phase (Co2P), high surface area (151 m2/g), and high electrochemical surface area (7.02 cm2) with low charge transfer resistance. According to our work, changing the phase and active surface area of transition metal phosphide catalysts can greatly increase their HER catalytic efficiency.
Transition‐Metal Free Arylation of Therapeutically Important Heterocycles
Authors: Priyadarshan Ambarish , Tripathi Garima , Venneti Naresh Murty , Kishor Kaushal , Singh Anil Kumar , Kumar Abhijeet
Published: May 2024

The transition‐metal‐free synthesis of organic compounds especially heterocycles is in resonance with one of the twelve principles proposed by Prof. Paul Anastas in his renowned work towards the sustainable development of green chemistry. Traditional‐metal‐catalyzed reactions often involve expensive or toxic metal catalysts, and there is a growing interest in developing more sustainable and environmentally friendly methods. The arylation of heterocycles is an important area of research in organic chemistry, particularly in the synthesis of biologically active compounds and pharmaceuticals. Arylation of heterocycles at different positions enhances the potency and stability of biologically and pharmaceutically important scaffolds. In this review, an overview of the synthetic protocols developed for the arylation of a variety of heterocyclic compounds including, pyrroles, pyridines, thiophene, indole, oxindoles, purines, xanthene, etc. has been described.
A Study on the Utilization of Ursodeoxycholic Acid Through Electrospinning Optimization
Authors: won Shin Ye , Lee Jeong Chan , In Soo Hwan , Park Chan Hee , Kim Cheol Sang
Published: May 2024

Ursodeoxycholic acid (UDCA) is a tertiary bile acid synthesized by the liver and has various functions such as promoting bile secretion, antibacterial effect, inflammatory treatment, cholesterol reduction, and degradation. UDCA seems to be a material that can be applied in many aspects, such as adding it to implant coating materials or wound coatings. However, until now, only experiments and studies have been conducted to administer UDCA orally as a drug. In this paper, research was conducted to serve as a foothold for the application of UDCA to in vitro research. In this study, polymer fibers were prepared using electrospinning technology by mixing UDCA with Polycaprolactone(PCL), a biocompatible polymer. Through various analyses, it was confirmed that UDCA was contained in the electrospun membrane. In addition, it was confirmed that UDCA functions properly through the appearance of antimicrobial properties in antimicrobial experiments. The PCL/UDCA electrospun fiber prepared in this study and the analysis results using it show that UDCA can be applied not only to oral drugs but also to various fields such as wound coverings and stent coating membranes.
Exploring Anticancer Potential: Synthesis and Assessment of the Biological Activity of Novel Synthesized Pyrazinoic Acid Derivatives
Authors: Alizadeh Shaghayegh , Akhlaghi Shiva , Mostoufi Azar , Nosratyan Ali , Fereidoonnezhad Masood
Published: May 2024

One of the most effective approaches to discovering novel drugs for cancer treatment involves the exploration of new synthetic compounds. The pyrazinoic acid or pyrazine‐2‐carboxylic acid (PA)‐derivative compounds can be explored as a new anticancer agent due to their nitrogenous heteroaromatic ring. In this study, ten novels PA derivatives were synthesized by Ugi multicomponent reaction and characterized using IR, NMR, and mass spectroscopy. The cytotoxic activity was assayed in three different cancer cell lines, including colon (HT‐29), lung (A549), and breast (MCF‐7). The U10 was the most potent compound, exhibiting moderate cytotoxicity with IC50of 8.26 μM, 8.23 μM, and 22.58 μM against HT‐29, A549, and MCF‐7 cell lines, respectively. In addition, the effect of U10 exposure in the MRC‐5 cell line as a non‐tumoral lung cell line showed a selectivity index of 3.76. The apoptotic activity and intracellular ROS level induction of U10 were assayed in MCF‐7 cells. The results demonstrated that apoptosis increases from 23.94 % at 10 μM to 36.8 % at 25 μM. Intracellular ROS level assay showed that U10 was able to significantly increase intracellular ROS by increasing the concentration. Molecular docking was utilized to predict the binding sites and interactions between the synthesized compound and DNA, as well as the Bcl‐2 apoptosis regulator.
Synthesis of Schiff‐Base Allied Silanes for the Photophysical Detection of Cr(III) Ion And In‐Silico Staphylococcus Aureus Inhibiting Activity
Authors: Singh Gurjaspreet , Thakur Yamini , Priyanka  , Gupta Sofia , Tamana  , Malik Pooja , Singh K. N. , Singh Jandeep , Singh Gurleen
Published: May 2024

Chromium is known to play an important role in various metabolic pathways; however, its excessive use can result in negative impact on mankind, this necessitates the development of sensors for Cr(III) ion. The current study has incorporated the synthesis of ether derived Schiff base allied silanes 4 a–4 d, which have been characterized using 1H NMR, 13C NMR and mass spectrometry. The spectroscopic technique of UV‐visible has been utilized to study the sensing behaviour of probe 4 a, resulting in a good sensing ability towards Cr(III) ion, yielding a detection limit of 4.2×10−7 M and an association constant value of 2.25×106 M−1. In order to study the stoichiometric binding between probe and metal ion, Job's plot method has been employed which shows 1 : 1 binding ratio. The mechanism of binding has been studied via 1H NMR, UV‐visible, FT‐IR spectroscopy and mass spectrometry. The binding has been further supported by DFT. The real sample analysis has been performed to validate the utility of the synthesized sensor in practical applications. The theoretical tool of molecular docking has been considered to study the protein‐ligand interaction between S. aureus bacterial protein and ligand 4 a, yielding a value of −7.63 kcal/mol for binding energy.
Thiazole as an Indispensable Scaffold in Anti‐Leukemic Agents: A Semicentennial Review
Authors: Sharma Shailendra , Das Rudradip , Jadhav Madhav , Shard Amit
Published: May 2024

Leukemia affects the body‘s blood‐forming tissues, especially the bone marrow and lymphatic system. Leukemia incidence varies between communities and between pathological kinds. Many treatment modalities exist for leukemia, such as chemotherapy, targeted therapy, radiation therapy, bone marrow transplantation, immunotherapy, and the engineering of immune cells to fight leukemia. Leukemia might be treated with a variety of pharmaceuticals, the most popular of which are imatinib (Gleevec), dasatinib (Sprycel), nilotinib (Tasigna), obinutuzumab (Gazyva), venetoclax (Venclexta), and so on. Thiazole is one of the scaffolds that are actively explored in leukemia. Derivatives having the thiazole nucleus have been surfacing as potent candidates in the treatment of leukemia for quite sometime now, but a consolidated report accumulating all these ventures is absent. Numerous naturally occurring substances, including flavones, alkaloids, anabolic steroids, and vitamin B1 (thiamine), include the basic thiazole molecule. Thiazole derivatives have been researched for their possible therapeutic effects in the treatment of leukemia. Thus, this review comprising reports regarding the effect of different thiazole‐based species in leukemia is a timely effort to the best of our knowledge. This review covers the chronological development of antileukemic thiazole‐based molecules, their synthesis, biological activity, and structure–activity relationships.
High‐Performance Perovskite‐Based Tandem Solar Cells: Recent Advancement, Challenges, and Steps toward Industrialization
Authors: Saeed Aamir , Wang Liang , Miao Qingqing
Published: May 2024

As a result of an ongoing global dedication, metal‐halide perovskite (PVSK) has proven to be a promising substitute among other developed materials for next‐generation photovoltaic cells due to significantly high efficiency, economical reasons, environmentally friendly processing, and bandgap alterations. In just 12 years, PVSK‐based single cells have achieved an efficiency of 26.1%, reaching single‐crystal silicon solar cells at 27.6% and silicon heterostructure solar cells at 26.8%. PVSK‐based tandem cells also have achieved remarkable attention as a viable candidate for future‐generation photovoltaic technology. Currently, a considerable number of reports are documented as evidence of the efforts to integrate the wide‐bandgap PVSK either with itself (narrow‐bandgap PVSK ([NBG‐PVSK]) or other traditional (NBG) cells, including silicon (Si), copper–indium–gallium–selenide, organic solar cells, cadmium telluride (CdTe), and dye‐sensitized. Thanks to the substantial growth made in the advances of PVSK‐based tandem cells both in the laboratories and in the commercialization sector, this review will systematically elucidate the emergence of PVSK‐based cells, their current status, and applications in tandem configurations. Furthermore, this survey will cover the analysis of different strategies and efforts to achieve cutting‐edge photovoltaic technology. Finally, the commercialization of different PVSK‐based tandem technologies and their prospects are analyzed.
Modified Starch from Mango Pickling Industry Waste: Comparison of Physical and Chemical Modification
Authors: Shivaswamy Gouthami , Rudra Shalini Gaur , Singh Anupama , Kumar Rajesh , Das Debarup , Goswami Amit Kumar , Thakur Anamika
Published: May 2024

This study focuses on extracting, modifying, and characterizing mango kernel starch (MKS) from raw pickling mango waste. Two physical and two chemical techniques: heat‐moisture treatment (HMT), ultrasound (US), sodium tri‐metaphosphate (STMP), and octenyl succinic anhydride (OSA) are employed for modification. HMT and STMP reduce swelling power and solubility due to structural changes, while US and OSA treatments enhance these properties by disrupting intermolecular bonds and weakening hydrogen bonds within the starch granules. Fourier transform infrared spectroscopy (FTIR) spectra demonstrate changes in absorption peaks, intensities, and positions in the modified starches, confirming successful structural alterations. X‐ray diffraction patterns indicate A‐type and C‐type patterns for native and modified starches, revealing alterations in crystallinity driven by modification techniques. Water binding capacity (WBC) generally increased in modified starches compared to native starch. Changes in amylose content and pasting properties are observed. Modified starches display higher thermal stability. Furthermore, starch retrogradation is affected by these modifications, with STMP and OSA modification treatments slowing it down, HMT and US treatments promoting it. Results demonstrate that native and modified MKS can be versatile ingredients for various industries. Chemically modified MKS excelled in crystallinity and hindered retrogradation, making it beneficial for edible coatings and baked goods. Physically modified MKS demonstrated accelerated retrogradation and suited for extruded snacks.
Sounds of Silence: Sharing Wordless Picturebooks in the Classroom
Authors: Young Terrell A. , Kganetso Lynne Watanabe , Ricks Paul H.
Published: May 2024

Wordless picturebooks are most often used in classroom settings as writing prompts or scaffolds for developing language proficiency. This article introduces and describes a teacher‐led instructional practice that we call silent orchestration. The practice provides a place and space for students' personal transactions with wordless picturebooks situated in a community of learners. Silent orchestration has three main components: preparation, guided exploration, and appreciation. Each component is described and illustrated with an extended vignette from a fifth‐grade classroom.
Fetal lower urinary tract obstruction: international Delphi consensus on management and core outcome set
Authors: Mustafa H. J. , Khalil A. , Johnson S. , Gordijn S. J. , Ganzevoort W. , Melling C. , Koh C. J. , Mandy G. T. , Kilby M. D. , Johnson A. , Quintero R. A. , Ryan G. , Shamshirsaz A. A. , Nassr A. A. ,   on behalf of the LUTO Working Group
Published: May 2024

Objectives

To reach an international expert consensus on the diagnosis, prognosis and management of fetal lower urinary tract obstruction (LUTO) by means of a Delphi procedure, and to use this to define a core outcome set (COS).

Methods

A three‐round Delphi procedure was conducted among an international panel of experts in fetal LUTO. The panel was provided with a list of literature‐based parameters to consider for the diagnosis, prognosis, management and outcomes of LUTO. A parallel procedure was conducted with patient groups during the development of the COS.

Results

A total of 168 experts were approached, of whom 99 completed the first round and 80/99 (80.8%) completed all three rounds of the study questionnaires. Consensus was reached that, in the first trimester, an objective measurement of longitudinal bladder diameter of ≥ 7 mm should be used to suspect LUTO. In the second trimester, imaging parameters suggestive of LUTO could include enlarged bladder, keyhole sign, bladder wall thickening, bilateral hydronephrosis, bilateral hydroureteronephrosis and male sex. There was 79% agreement that the current prognostic scoring systems in the literature should not be used clinically. However, experts agreed on the value of amniotic fluid volume (at < 24 weeks) to predict survival and that the value of fetal intervention is to improve the chance of neonatal survival. Experts endorsed sonographic parameters suggestive of renal dysplasia, at least one vesicocentesis, and renal biochemistry for prognosis and counseling, but these items did not reach a consensus for determining candidacy for fetal intervention. On the other hand, imaging parameters suggestive of LUTO, absence of life‐limiting structural or genetic anomalies, gestational age of ≥ 16 weeks and oligohydramnios (defined as deepest vertical pocket < 2 cm) should be used as candidacy criteria for fetal intervention based on expert consensus. If bladder refill was evaluated, it should be assessed subjectively. Vesicoamniotic shunt should be the first line of fetal intervention. In the presence of suspected fetal renal failure, serial amnioinfusion should be offered only as an experimental procedure under research protocols. A COS for future LUTO studies was agreed upon.

Conclusion

International consensus on the diagnosis, prognosis and management of fetal LUTO, as well as the COS, should inform clinical care and research to optimize perinatal outcomes. © 2024 The Author(s). Ultrasound in Obstetrics & Gynecology published by John Wiley & Sons Ltd on behalf of International Society of Ultrasound in Obstetrics and Gynecology.
A systematic review of population‐based studies on metachronous metastases of colorectal cancer
Authors: Nyström Karin , Olsson Louise
Published: May 2024

Background

The occurrence of metachronous metastases (MM) of colorectal (CRC), colon (CC), and rectal (RC) cancer of population‐based studies has not been compiled in a systematic review previously.

Methods

MEDLINE, Embase, and Cochrane Library were searched for primary studies of any design from inception until January 2021 and updated in August 2023 (CRD42021261648). The PRISMA guidelines were adopted, and the Newcastle‐Ottawa Quality Assessment Scale used for risk of bias assessment. Outcomes on overall and organ‐specific MM were extracted. A narrative analysis followed.

Results

Out of 2143 unique hits, 162 publications were read in full‐text and 37 population‐based cohort studies published in 1981–2022 were included. Ten studies adopted time‐dependent analyses; eight were registry‐based and seven had a low risk of bias. Three studies reported 5‐year recurrence rate of MM overall of stages I–III; for CRC, it was 20.5%, for CC, it was 18% and 25.6%, and for RC, it was 23%. Four studies reported 5‐year recurrence rate of organ‐specific MM of stages I–III—for CRC, it was 2.2% and 5.5% for peritoneal metastases and 5.8% for lung metastases and for CC 4.5% for peritoneal metastases. Twenty‐seven studies reported proportions of patients diagnosed with MM, but data on the length of follow‐up was incomplete and varied widely. Proportions of patients with CRC stages I–III that developed MM overall was 14.4%–26.1% in 10 studies. In relation to the enrollment period, a downward trend may be discernible.

Conclusion

Studies adopting a more appropriate analysis were highly heterogeneous, whereas uncertain data of partly inadequate studies may indicate that MM are overall declining.
A window into the forest: post‐release behaviour of rehabilitated Bornean sun bears Helarctos malayanus euryspilus in Sabah, Malaysia
Authors: Brunton Elizabeth A. , Levengood Alexis L. , Tee Thye Lim , Chiew Lin May , Gunasegaran Pradeep A. , Seng Yen Wah , Yeoh Boon Nie , Tuuga Augustine , Wong Siew Te
Published: May 2024

As the number of threatened wildlife species increases globally, captive rehabilitation and release of wild caught animals plays an increasingly significant role in conservation efforts, particularly where poaching threatens wild populations. Sun bear Helarctos malayanus populations are decreasing globally, with habitat loss and fragmentation and poaching as key threats to the species. This study aimed to assess post‐release behaviour of rehabilitated sun bears (n = 12) using GPS‐collar data to inform ongoing efforts to rehabilitate wild caught bears. We assessed spatial patterns of movement using kernel density estimates and utilisation distributions. We utilised an information theory (IT) and generalised linear modelling approach to assess temporal patterns of sun bear movement (n = 9). Post‐release home range estimates (mean = 56.68 km2, range:1.9–202.4) and behaviour varied widely between bears, with no significant difference in home range size between males (n = 3) and females (n = 6). Home ranges of most bears stabilised within the first month. Bears that were rehabilitated and released together did not spend a significant amount of time together following release. Bears were most active during daytime hours and most established a post‐release home range encompassing the riverside. The ultimate success of the releases is unknown, due to collar malfunction and damage, and the inaccessibility of the study terrain. We find that future releases of sun bears would benefit from soft‐release and in situ rehabilitation techniques. This study provides important insights into the complexity of bear reintroductions informing future rehabilitation and releases for threatened bear species.
Articulating Safety and Climate Change
Authors: Bieder Corinne
Published: May 2024

With the increasing number of climate-related events and the growing public awareness of climate change and its potential consequences, new challenges emerge including for high-risk industries and the way to manage their safety. Ignoring the interrelations between the two societal stakes that are climate change and safety might lead to critical situations. This chapter identifies the questions raised by addressing the interplay between safety and climate change at both conceptual and practical levels. It also suggests perspectives for safety science and scientists to have a more significant contribution in this unprecedented context.
Introduction
Authors: Chen Deliang , Liu Junguo , Tang Qiuhong
Published: May 2024

This chapter provides basic information on climate and water in the region, and introduces the framing, scope, process, and structure of the assessment.