bluuebunny/crossref_metadata_2025_split huggingface dataset:
Gender difference in the pharmacokinetics and metabolism of VX‐548 in rats
Authors: Yu Guilan , Zhou Xueying 
Published: April 2024

AbstractVX‐548 is a sodium channel blocker, which acts as an analgesic. This study aims to investigate the gender differences in the pharmacokinetics and metabolism of VX‐548 in rats. After intravenous administration, the area under the curve (AUC0−t) of VX‐548 was much higher in female rats (1505.8 ± 47.3 ng·h/mL) than in male rats (253.8 ± 6.3 ng·h/mL), and the clearance in female rats (12.5 ± 0.8 mL/min/kg) was much lower than in male rats (65.1 ± 1.7 mL/min/kg). After oral administration, the AUC0−t in female rats was about 50‐fold higher than that in male rats. The oral bioavailability in male rats was 11% while it was 96% in female rats. An in vitro metabolism study revealed that the metabolism of VX‐548 in female rat liver microsomes was much slower than in male rats. Further metabolite identification suggested that the significant gender difference in pharmacokinetics was attributed to demethylation. The female rat liver microsomes showed a limited ability to convert VX‐548 into desmethyl VX‐548. Phenotyping experiments indicated that the formation of desmethyl VX‐548 was mainly catalyzed by CYP3A2 and CYP2C11 using rat recombinant CYPs. Overall, we revealed that the pharmacokinetics and metabolism of VX‐548 in male and female rats showed significant gender differences.
Spectroelectrochemical determination of the conduction band level of mesoporous titanium dioxide semiconductor in diverse reaction media
Authors: Choi Sunghan , Kim Chongoh , Lee Daehan , Jeon Seungmin , Son Ho‐Jin 
Published: April 2024

AbstractThe conduction band edge (ECB) energy levels of a mesoporous TiO2 film were investigated in aprotic dimethylformamide (DMF) and aqueous media to explore the influence of various proton additives and electron donors. Spectroelectrolysis (SE) technique was employed to measure the ECB in non‐aqueous solvents, revealing a significantly negative ECB in dry non‐aqueous solvents compared to values obtained in aqueous solvents. In non‐aqueous DMF, the ECB of TiO2 was found to be highly dependent on the proton‐donating additive due to the establishment of a proton adsorption–desorption equilibrium, reaching –(1.42–1.94) V versus SCE. The introduction of a well‐known electron donor, 1,3‐dimethyl‐2‐phenyl‐1,3‐dihydrobenzimidazole (BIH) led to a slight positive shift in the TiO2 ECB, indicating that the electron donor contributes to the to the CB energetics of the mesoporous TiO2 films. Under aqueous conditions and in the presence of various electron donors (TEA, TEOA, ascorbic acid, EDTA•2Na, and sodium ascorbate), the proton‐donating/accepting capacity of the additive significantly influenced the pH of the aqueous solvent, causing changes in the TiO2 ECB across the electrolyte solution. This study emphasizes the crucial role of proton additives and electron donors in influencing the CB energetics of mesoporous TiO2 electrodes and aims to determine the extent to which the ECB of TiO2 can shift as a result of the adsorption and intercalation of protons on its surface. The findings obtained herein contribute to the understanding of the energy efficiency of TiO2‐mediated photocatalytic systems in various solvent environments.
Are digital trends driving corporate environmental, social, and governance practices? Evidence from China
Authors: Xiao Suyang , Xu Jiajun , Li Rui 
Published: April 2024

AbstractThis paper aims to explore whether the trend of digital transformation is driving companies to engage in environmental, social, and governance (ESG) practices. The impact of strategic transformation on firms is all‐encompassing, making it difficult to capture the mechanisms of impact on corporate ESG practices. To this end, we construct a new theoretical framework that combines slack resources and stakeholder theory. This framework attributes the heterogeneity of ESG practices to differences in the ability and willingness of companies. Using data from Chinese listed companies, we find that the digital transformation is improving ESG performance. The mechanism is that digital transformation increases the availability of long‐term slack resources and strengthens the connection with stakeholders. However, there is insufficient evidence that digital transformation contributes to greater transparency in corporate disclosure. We also find that this effect is larger for firms with less risk‐responsiveness and firms with international connections, but smaller for firms with political connections. Our findings affirm the advantages of contemporary trends in corporate digital transformation for ESG practices and offer a new theoretical framework to investigate the factors influencing ESG practices.
Potentialities of Dandelion (Taraxacum Mongolicum Hand.‐Mazz.) Flower Extracts on Gastric Protection against Helicobacter Pylori and Characterization of its Bioactive Constituents
Authors: Dong Huirong , Qiao Jiasen , Hou Shengyao , Ran Haoqi , Sun Weihao , Lin Benfan , Han Yanchun , Yu Chen , Li Yanni 
Published: April 2024

AbstractObjectives: Dandelion has been shown to exert anti‐inflammatory and anti‐bacterial effects. Our study aimed to identify the effect and mechanism of dandelion flower extracts on H. pylori‐induced gastritis and screen for novel antimicrobial substances. Methods: Anti‐H. pylori activities of water extracts(WEDF) and ethanol extracts (EEDF) of dandelion flowers were performed with disk diffusion method assay, MIC, and MBC. The H. pylori‐induced model was constructed to examine the gastroprotective of EEDF using RUT, pathological analysis, and ELISA. Results: EEDF exhibited better anti‐ H. pylori and urease inhibition activities than WEDF. In vivo studies, EEDF can reduce the adhesion of H. pylori to the gastric mucosa, alleviate gastric damage, and concurrently reduce the levels of TNF‐α and IL‐6 in gastric tissues. The six phenolic compounds showed urease inhibition effect (IC50: 2.99±0.15 to 66.08±6.46 mmol/mL). Among them, chlorogenic acid, caffeic acid, and luteolin also had anti‐H. pylori activity (MIC: 64–256 μg/mL). Conclusion: EEDF exhibited anti‐H. pylori, gastroprotective and anti‐inflammatory effects. Chicoric acid and luteolin may be the main active compounds of dandelion flowers to exert anti‐H. pylori, and worthy of further investigation.
Construction and Docking Studies of Novel Pyrimido[4,5‐b]quinolines as Antimicrobial Agents
Authors: Bakr Rania B. , El Azab Islam H. , Elkanzi Nadia A. A. 
Published: April 2024

AbstractIn order to develop novel antimicrobial agents, we prepared quinoline bearing pyrimidine analogues 2–7, 8 a–d and 9 a–d and their structures were elucidated by spectroscopic techniques. Furthermore, our second aim was to predict the interactions between the active compounds and enzymes (DNA gyrase and DHFR). In this work, fourteen pyrimido[4,5‐b]quinoline derivatives were prepared and assessed for their antimicrobial potential by estimating zone of inhibition. All the screened candidates displayed antibacterial potential with zone of inhibition range of 9–24 mm compared with ampicillin (20–25 mm) as a reference drug. Moreover, the target derivatives 2 (ZI=16), 9 c (ZI=17 mm) and 9 d (ZI=16 mm) recorded higher antifungal activity against C. albicans to that exhibited by the antifungal drug amphotericin B (ZI=15 mm). Finally, the most potent pyrimidoquinoline compounds (2, 3, 8 c, 8 d, 9 c and 9 d) were docked inside DHFR and DNA gyrase active sites and they recorded excellent fitting within the active regions of DNA gyrase and DHFR. These outcomes revealed us that compounds (2, 3, 8 c, 8 d, 9 c and 9 d) could be lead compounds to discover novel antibacterial candidates.
Molecular Basis for Chemoselectivity Control in Oxidations of Internal Aryl‐Alkenes Catalyzed by Laboratory Evolved P450s
Authors: Soler Jordi , Gergel Sebastian , Hammer Stephan C. , Garcia‐Borràs Marc 
Published: April 2024

AbstractP450 enzymes naturally perform selective hydroxylations and epoxidations of unfunctionalized hydrocarbon substrates, among other reactions. The adaptation of P450 enzymes to a particular oxidative reaction involving alkenes is of great interest for the design of new synthetically useful biocatalysts. However, the mechanism that these enzymes utilize to precisely modulate the chemoselectivity and distinguishing between competing alkene double bond epoxidations and allylic C−H hydroxylations is sometimes not clear, which hampers the rational design of specific biocatalysts. In a previous work, a P450 from Labrenzia aggregata (P450LA1) was engineered in the laboratory using directed evolution to catalyze the direct oxidation of trans‐β‐methylstyrene to phenylacetone. The final variant, KS, was able to overcome the intrinsic preference for alkene epoxidation to directly generate a ketone product via the formation of a highly reactive carbocation intermediate. Here, additional library screening along this evolutionary lineage permitted to serendipitously detect a mutation that overcomes epoxidation and carbonyl formation by exhibiting a large selectivity of 94 % towards allylic C−H hydroxylation. A multiscalar computational methodology was applied to reveal the molecular basis towards this hydroxylation preference. Enzyme modelling suggests that introduction of a bulky substitution dramatically changes the accessible conformations of the substrate in the active site, thus modifying the enzymatic selectivity towards terminal hydroxylation and avoiding the competing epoxidation pathway, which is sterically hindered.
Fabrication of a mandibular implant‐retained overdenture using an existing subperiosteal implant: A clinical report
Authors: Arshad Mahnaz , Khoramshahi Nourin , Shirani Gholamreza 
Published: April 2024

Key Clinical MessageA 64‐year‐old edentulous woman with a mandibular fracture received a subperiosteal implant for fracture fixation and dental rehabilitation. However, the ball abutments were submerged by the soft tissue because they were too short. Therefore, we designed a connector to lengthen the attachment and achieve adequate stability and retention for the overdenture.
Adsorptive removal of recalcitrant organic compounds of compost leachate by epichlorohydrin cross‐linked cyclodextrin copolymer
Authors: Afsar Sangari Ziba , Sayyad Amin Javad , Farrokhi Mahmoud , Pendashteh Alireza , Ayati Ali , Rajabzadeh Amin Reza , Zendehboudi Sohrab 
Published: April 2024

AbstractHazardous materials in compost leachate pose a threat to the environment, and its treatment has become a concern in recent years. The adsorption process is a highly effective method that is used for treating these contaminants. This research pioneered the application of cyclodextrin‐epichlorohydrin (ECP) copolymer for chemical oxygen demand (COD) removal in compost leachate treatment. It offers a practical and effective approach to addressing environmental concerns associated with COD, with an extremely high adsorption capacity of 11,246 mg/g. Fourier transform infrared (FTIR), x‐ray diffraction (XRD), scanning electron microscopy (SEM), and energy dispersive x‐ray (EDX) analyses were performed to identify the synthesized ECP. The effects of different parameters on the adsorption process were systematically investigated. Organic compounds removal was also evaluated using response surface methodology (RSM) in relation to process parameters. The maximum removal of COD was achieved in acidic solutions with an agitation speed of 160 rpm and adsorbent dosage of 3 g/L at 60 min. The corresponding maximum removal percentage achieved under the optimum conditions was about 70%. The adsorption process followed pseudo−second order kinetics and Freundlich isotherms models. The adsorption behaviour of ECP was investigated in ionic environment and it was efficiently regenerated for three adsorption–desorption cycles. The ECP showed high adsorption capacity and was found to be cost‐effective for COD removal. It was found to be a sustainable waste management strategy.
Preparation and stability of zinc‐based mesoporous sorbent modified with aluminium for high temperature coal gas desulphurization
Authors: Li Yang , Du Yi‐en , Wu Haipeng , Mi Jie , Feng Yu 
Published: April 2024

AbstractZinc‐based sorbents with ordered mesoporous structure were modified with aluminium and the key factors in the preparation were optimized based on the results of desulphurization tests performed in a fixed‐bed reactor with simulated coal gas. It was shown that the sorbents for hydrogen sulphide removal reached an optimum sulphur capacity of 9.14% when prepared under conditions of 10.0 crystalline pH, 30:1 Si:Al molar ratio, 0.32:1 Zn:Si molar ratio, and 1:3 Zn:TAA molar ratio. The sorbent without aluminium was synthesized synchronously as a comparison sample to investigate the effect of aluminium addition on the desulphurization properties. The surface acidity of the sorbents is enhanced by the addition of aluminium, and the sulphur capacity of the aluminium‐doped sorbent is consequently lower compared to that of aluminium‐free sorbent. Nevertheless, the aluminium‐doped sorbent shows a significant advantage in stability of performance over multiple desulphurization–regeneration cycles and reaches an 81% retention rate of sulphur capacity after five desulphurization, while the aluminium‐free sorbent is only 51% in contrast. The characterization results manifest that aluminium enters the carrier skeleton and increases the wall thickness, which alleviates the collapse of the carrier pore channels and the agglomeration of the active components during the desulphurization process. Stable pore structures and highly dispersed active components facilitate the mass transfer in the reaction process after multiple desulphurization. As a result, the aluminium‐doped sorbent exhibits better performance stability in high temperature coal gas desulphurization.
A graph‐based optimization methodology for identifying firefighting strategies aimed at domino effects
Authors: Khakzad Nima , Salzano Ernesto , Amyotte Paul 
Published: April 2024

AbstractFirefighting strategies at process plants would include simultaneous extinguishment of burning units and cooling of exposed units if firefighting resources are sufficient. This way, the fire can be contained and its propagation to the exposed units can be prevented, which would otherwise cause fire escalation and result in domino effects. However, when the firefighting resources are not sufficient to handle all the critical units—either burning or exposed—at once, firefighters need to decide which burning units to suppress first and which exposed units to cool first to minimize the risks. Making effective decisions in such situations becomes critical knowing that, by spreading the fire to adjacent units, the number of critical units grows exponentially, making the available firefighting resources even more insufficient. In the present study, after modelling fire spread in a tank terminal as a directed graph, closeness centrality—a graph centrality metric—is used to identify the critical units from the viewpoint of their contribution to potential domino effects. Knowing the critical units and considering available firefighting resources for suppression and cooling of these units, mathematical programming is applied for optimal allocation of firefighting resources. A comparison between the results of the present work and previous studies shows the effectiveness of the developed methodology.
A CuCo Bimetal Confined Hollow SiC Hybrid Photothermal Nanoreactor for the Integration of Pollutant Mineralization and Solar‐Powered Water Evaporation
Authors: Wang Shuo , Liu Mengting , Gao Yarao , Zhao Hongyao , Zhu Hongyang , Du Rongrong , Zheng Yuyang , Guo Zengjing , Wang Yanyun , Song Yiyan , Yang Fu 
Published: April 2024

AbstractGrowing attention has been paid to the rational treatment of antibiotics‐bearing medical wastewater. However, the complexity of polluted wastewater makes the later comprehensive treatment difficult only by the Advanced Oxidation Process technique. Therefore, the coupled water treatment techniques including contaminant mineralization and regeneration of cleanwater become very attractive. A bimetallic functional hollow nanoreactor defined as (Co@SiO2/Cu−X) was successfully constructed by coating a Cu‐doped silica layer on the metal‐organic framework (ZIF‐67) followed by programmed calcination in nitrogen. The nanoreactor was endowed with a hollow configuration composed of mesoporous N‐doping C‐Silica hybrid shell encapsulated ultrafine Cu and Co metallic species. Such a configuration allows for the efficient diffusion and open reaction space of big contaminant molecules. The catalytic synergy of exposed Co−Cu bimetals and the easy accessibility of electron‐rich contaminants by polar N doping sites triggered surface affinity make the optimal Co@SiO2/Cu‐6 afford an excellent catalytic norfloxacin mineralization activity (7 min, kabs=0.744 min−1) compared to Cu‐free Co@SiO2‐6 (kabs=0.493 min−1) and Co‐6 (kabs=0.378 min−1) Benefiting from the above unique advantages, Co@SiO2/Cu‐6 show excellent removal performance in degrading different pollutants (carbamazepine, oxytetracycline, tetracycline, and bisphenol A) and persistent recycled stability in removing NFX. In addition, by virtue of the excellent photothermal properties, interfacial solar water evaporation application by Co@SiO2/Cu‐6 was further explored to reach the regeneration of cleanwater (1.595 kg m−2 h−1, 97.51 %). The integration of pollutant mineralization and solar water evaporation by creating the monolith evaporation by anchoring the Co@SiO2/Cu‐6 onto the tailored melamine sponge allows the regeneration of cleanwater (1.6 kg⋅m−2⋅h−1) and synchronous pollutant removal (NFX, 95 %, 60 min), which provides potential possibility the treatment of complicated wastewater.
THz generation and spatiotemporal variation of two cross‐focused Gaussian laser pulses in plasma
Authors: Jafari Milani M. R. 
Published: April 2024

AbstractThe impact of spatial and temporal evolution of nonlinear mixing of two Gaussian laser pulses propagating in plasma on generation of terahertz (THz) radiation have been investigated taking into account the ponderomotive nonlinearity. By calculating the modified electron density of plasma caused by the finite ponderomotive force of the pump lasers and using wave equation and paraxial ray approximation, two coupled governing equations for temporal and spatial pulse‐width parameters have been derived. The electric field of the THz wave as a result of nonlinear current density induced by the beat ponderomotive force of the pulses was extracted. Combined effects of initial laser and plasma parameters on the behavior of self‐compression and self‐focusing as well as THz radiation generation were investigated. The numerical results indicated a considerable spatiotemporal compression takes place within a specific range of laser intensity, exhibiting a saturation intensity point where the compression process reaches its maximum extent. It is observed that the generated THz radiation also strongly depends on the spatiotemporal dynamics of the pump pulses. The maximum THz amplitude corresponds to the strongest pump pulse compression extent.
Endoscopic and clinicopathological features of segmental colitis associated with diverticulosis
Authors: Obata Kazuhiko , Uchiyama Kan , Murai Ryuzo 
Published: April 2024

AbstractObjectivesSegmental colitis associated with diverticulosis (SCAD) has close endoscopic and pathological similarities to ulcerative colitis (UC) and Crohn's disease. Clinical data on SCAD are limited in Japan. We examined the endoscopic and clinicopathological features of patients with SCAD.MethodsThis single‐center retrospective study included 13 patients with SCAD between 2012 and 2022. Endoscopic findings were categorized as follows: type A (swollen red patches 5–10 mm at the top of mucosal folds), mild and moderate type B (mild‐to‐moderate UC‐like findings), type C (aphthous ulcers resembling Crohn's disease), and type D (severe UC‐like findings).ResultsOverall, six, five, and two patients were diagnosed with type A, mild type B, and moderate type B disease, respectively. Among the type A cases, two spontaneously progressed to moderate type B and one escalated to type D, necessitating an emergency sigmoidectomy owing to perforation peritonitis, despite repeated antibiotic treatments. Histopathologically, diffuse neutrophil and lymphocyte infiltration with cryptitis were noted in all type A cases, whereas UC‐like alterations were observed in type B and D cases. Seven type B cases were treated with oral 5‐aminosalicylic acid and/or salazosulfapyridine. Clinical remission was achieved in three mild type B cases and one moderate type B case, while clinical relapse and remission were noted in three moderate type B cases. No anti‐inflammatory treatment was required in three type A and two mild type B cases.ConclusionsAggressive anti‐inflammatory treatment should be considered for SCAD with UC‐like findings due to the potential risk of severe ulceration, stenosis, and/or perforation.
Assessment of pDNA isoforms using microfluidic electrophoresis
Authors: Coll De Peña Adriana , Gutterman‐Johns Everett , Gautam Gayatri P. , Rutberg Jenna , Frej Menel Ben , Mehta Dipti R. , Shah Shreyas , Tripathi Anubhav 
Published: April 2024

AbstractThe recent rise in nucleic acid–based vaccines and therapies has resulted in an increased demand for plasmid DNA (pDNA). As a result, there is added pressure to streamline the manufacturing of these vectors, particularly their design and construction, which is currently considered a bottleneck. A significant challenge in optimizing pDNA production is the lack of high‐throughput and rapid analytical methods to support the numerous samples produced during the iterative plasmid construction step and for batch‐to‐batch purity monitoring. pDNA is generally present as one of three isoforms: supercoiled, linear, or open circular. Depending on the ultimate use, the desired isoform may be supercoiled in the initial stages for cell transfection or linear in the case of mRNA synthesis. Here, we present a high‐throughput microfluidic electrophoresis method capable of detecting the three pDNA isoforms and determining the size and concentration of the predominant supercoiled and linear isoforms from 2 to 7 kb. The limit of detection of the method is 0.1 ng/µL for the supercoiled and linear isoforms and 0.5 ng/µL for the open circular isoform, with a maximum loading capacity of 10–15 ng/µL. The turnaround time is 1 min/sample, and the volume requirement is 10 µL, making the method suitable for process optimization and batch‐to‐batch analysis. The results presented in this study will enhance the understanding of electrophoretic transport in microscale systems dependent on molecular conformations and potentially aid technological advances in diverse areas relevant to microfluidic devices.