bluuebunny/crossref_metadata_2025_split huggingface dataset:
Imidazole‐thiadiazole hybrids: A multitarget de novo drug design approach, in vitro evaluation, ADME/T, and in silico studies
Authors: Maqbool Maryam , Solangi Mehwish , Khan Khalid M. , Özil Musa , Baltaş Nimet , Salar Uzma , Tariq Syeda S. , Haq Zaheer Ul , Taha Muhammad 
Published: June 2024

AbstractA library of imidazole‐thiadiazole compounds (1–24) was synthesized to explore their therapeutic applications. The compounds were subjected to meticulous in vitro evaluation against α‐glucosidase, α‐amylase, acetylcholinesterase (AChE), and butylcholinesterase (BChE) enzymes. Compounds were also investigated for antioxidant activities using cupric reducing antioxidant capacity (CUPRAC), ferric reducing antioxidant power (FRAP), and 1,1‐diphenyl‐2‐picrylhydrazyl (DPPH) assays. Derivatives 5–7, 9–11, 18, and 19 displayed potent inhibitory activities with IC50 values of 1.4 ± 0.01 to 13.6 ± 0.01 and 0.9 ± 0.01 to 12.8 ± 0.02 µM against α‐glucosidase, and α‐amylase enzymes, respectively, compared to the standard acarbose (IC50 = 14.8 ± 0.01 µM). Compounds 11–13, 16, 20, and 21 exhibited potent activity IC50 = 8.6 ± 0.02 to 34.7 ± 0.03 µM against AChE enzyme, compared to donepezil chloride (IC50 = 39.2 ± 0.05 µM). Compound 21 demonstrated comparable inhibition IC50 = 45.1 ± 0.09 µM against BChE, compared to donepezil chloride (IC50 = 44.2 ± 0.05 µM). All compounds also demonstrated excellent antioxidant activities via CUPRAC, FRAP, and DPPH methods. Complementing the experimental studies, extensive kinetics, ADME/T, and molecular docking analysis were also conducted to unravel the pharmacokinetics and safety profiles of the designed compounds. These studies supported the experimental findings and facilitated the prioritization of hit candidates for subsequent stages of drug development.
Municipal Solid and Plastic Waste Co‐pyrolysis Towards Sustainable Renewable Fuel and Carbon Materials: A Comprehensive Review
Authors: Razzak Shaikh Abdur 
Published: June 2024

AbstractThe substantial rise in global energy demand, propelled by industrial expansion, population growth, and transportation needs, poses a formidable challenge. The concurrent urbanization places pressure on the disposal of solid municipal solid waste and the management of plastic waste. Addressing the global waste crisis requires innovative and sustainable garbage disposal solutions with an environmentally friendly approach. This review tackles the challenges of worldwide waste management, focusing on renewable and sustainable fuels and waste recycling through the exploration of co‐pyrolysis as an innovative method. It explores the characteristics and environmental impact of municipal solid waste (MSW) and plastic waste (PW), delving into pyrolysis fundamentals, processes, and challenges. The primary emphasis is on co‐pyrolysis, elucidating its integration of municipal and plastic waste, synergistic effects, and advantages. The manuscript thoroughly analyzes reaction kinetics, thermodynamics, and the feasibility of co‐pyrolysis for energy recovery. It also delves into the synthesis of renewable fuels and valuable chemical intermediates, considering optimization of product distribution. Environmental and economic sustainability aspects, including impact assessment, greenhouse gas emissions, life cycle analysis, and cost analysis of co‐pyrolysis processes, are comprehensively investigated. The review underscores the economic benefits of renewable fuel and chemical materials synthesis. The conclusion addresses challenges, proposes future directions, outlines limitations, technical challenges, environmental considerations, and recommends further exploration and integration with other waste management techniques. The manuscript emphasizes the ongoing importance of research in this critical field, aiming to contribute to the development of effective solutions for the escalating global waste management crisis.
Peroxydisulfate‐based Non‐radical Oxidation of Rhodamine B by Fe‐Mn Doped Granular Activated Carbon: Kinetics and Mechanism Study
Authors: Wu Jiahua , Yang Xuan , Xu Dong , Ong Say Leong , Hu Jiangyong 
Published: June 2024

AbstractWhile numerous persulfate‐based advanced oxidation processes (AOPs) have been studied based on fancy catalysts, the practical combination of Fe or Mn modified granular activated carbon (GAC) has seldom been investigated. The present study focused on a green and readily synthesized Fe−Mn bimetallic oxide doped GAC (Fe−Mn@GAC), to uncover its catalytic kinetics and mechanism when used in the peroxydisulfate (PDS)‐based oxidation process for degrading Rhodamine B (RhB), a representative xenobiotic dye. The synthesized Fe−Mn@GAC was characterized by SEM‐EDS, XRD, ICP‐OES and XPS analyses to confirm its physicochemical properties. The catalytic kinetics of Fe−Mn@GAC+PDS system were evaluated under varying conditions, including PDS and catalyst dosages, solution pH, and the presence of anions. It was found Fe−Mn@GAC exhibited robust catalytic performance, being insensitive to a wide pH range from 3 to 11, and the presence of anions such as Cl−, SO42−, NO3− and CO32−. The catalytic mechanism was investigated by EPR and quenching experiments. The results indicated the catalytic system processed a non‐radical oxidation pathway, dominated by direct electron transfer between RhB and Fe−Mn@GAC, with singlet oxygen (1O2) playing a secondary role. The catalytic system also managed to maintain a RhB removal above 81 % in successive 10 cycles, and recover to 89.5 % after simple DI water rinse, showing great reusability. The catalytic system was further challenged by real dye‐containing wastewater, achieving a decolorization rate of 84.5 %. This work not only provides fresh insight into the kinetics and mechanism of the Fe−Mn@GAC+PDS catalytic system, but also demonstrates its potential in the practical application in real dye‐containing wastewater treatment.
Silicon Anodes for Lithium‐Ion Batteries Based on a New Polyimide Binder
Authors: Lusztig David , Luski Shalom , Shpigel Netanel , Vangapally Naresh , Aurbach Doron 
Published: June 2024

AbstractSilicon is a promising candidate for replacing graphite in anodes for advanced Li‐ion batteries due to its high theoretical gravimetric energy density. However, silicon as an active anode material suffers from significant volume changes upon lithiation/delithiation, causing fast capacity fading. The performance of silicon anodes depends on the polymeric binders used, which form well‐bound Si particles matrices that accommodate the strains developed during their repeated lithiation, thus maintaining their integrity.
Preparation and characterization of bis‐phosphonated polycarbohydrates
Authors: Sadowska Kamila , Prześniak‐Welenc Marta , Łapiński Marcin 
Published: June 2024

AbstractA simple, cost‐effective, one‐pot method was proposed to introduce bis‐phosphonic groups onto alginic acid and carboxymethyl cellulose (CMC). New derivatives were characterized by means of nuclear magnetic resonance, X‐ray photoelectron, and attenuated total reflectance Fourier transform infrared spectroscopy. These analyses confirmed the successful transformation of carboxylic groups present in alginic acid and CMC into bis‐phosphonic groups. Additionally, thermogravimetric analysis coupled with differential scanning calorimetry was employed to investigate the thermal properties of the bis‐phosphonic derivatives of alginate and CMC. The results clearly demonstrate the char‐forming ability of both studied bis‐phosphonated polycarbohydrates, suggesting their potential as intumescent materials.
Screening and analysis of the targeted compounds in Choerospondias axillaris extract by receptor chromatographic column with immobilized angiotensin II type 1 receptor
Authors: Ji Xu , Li Liangxi , Zhang Kaiyue , Yuan Xinyi , Li Qian , Bai Ge 
Published: June 2024

AbstractAs a result of the lack of modern techniques, the study of Tibetan medicine has been hindered in identifying bioactive compounds. Herein, we established a chromatographic approach using an immobilized angiotensin II type 1 receptor (AT1R) via a one‐step method triggered by haloalkane dehalogenase. The bioactive compounds from Choerospondias axillaris (Guangzao) were screened and identified using the immobilized AT1R followed by MS. Frontal analysis (FA) and adsorption energy distribution (AED) were used to evaluate the association constants. Molecular docking was used to investigate the binding configurations, and the surface efficiency index, binding efficiency index, and ligand‐lipophilicity efficiency (LLE) were calculated to assess the drug‐like properties. The results identified naringenin, pinocembrin, and chrysin as the compounds that specifically bind to AT1R in Guangzao. FA and AED confirmed that there is only one type of binding site between these compounds and AT1R. The association constants were (2.40 ± 0.02) × 104 M−1 for naringenin (5.22 ± 0.26) × 104 M−1 for pinocembrin, and (4.27 ± 0.14) × 104 M−1 for chrysin, respectively. These compounds can bind with AT1R through the orthosteric binding pocket. Naringenin exhibited better LLE than pinocembrin and chrysin. These results confirmed the feasibility of using the immobilized AT1R column for screening and analyzing bioactive compounds in Tibetan medicines.
Murdering the person closest to you: Similarities and differences between intimate partner sexual homicide and non‐intimate partner sexual homicide
Authors: Czarnietzki Marie , Ricono‐Kaufhold Sophia , Darjee Rajan , Davis Michael , Nanev Aleshia 
Published: June 2024

AbstractSexual homicides (SHs) demand nuanced research for effective prevention, treatment, risk assessment and theoretical insights. Intimate‐partner sexual homicides (IPSHs), comprising approximately 20% of SHs, have received limited attention. This study compares IPSHs (n = 56) and non‐intimate partner sexual homicides (NIPSHs) (n = 236) in Australia and New Zealand by investigating offender, victim, and crime‐scene characteristics. While IPSH perpetrators were typically older, separated, and had prior domestic violence convictions, victims were more often non‐white with histories of domestic violence and substance use. Although crime‐scene locations and post‐offence behaviours differed, similar crime scene behaviours were displayed across offender groups, which seemed to be routed in different underlying motives. Whereas drivers of IPSH commonly were grievance and anger, associated with offences occurring after arguments, drivers for NIPSH were more often sexual deviance and sadism. Overall, IPSH encompasses aspects of domestic violence, homicide, and sexual violence, distinguishing it from SH.
Differential effects of a brief body scan session on pain and anxiety levels
Authors: Bouchard Geneviève , Gallant Janelle 
Published: June 2024

AbstractObjectiveThis study aimed to examine the impact of a brief body scan session on individuals' anxiety and pain levels considering individuals' levels of symptom severity (low vs. high).MethodThe sample was composed of 355 undergraduate or graduate students. Participants completed a series of questionnaires, performed a 14‐min body scan exercise and completed some of the questionnaires a second time. Two questionnaires were aimed at identifying individuals reporting high and low levels of symptomatology (i.e. anxiety and somatic symptoms) in their everyday life, while other questionnaires were aimed at assessing the effectiveness of the body scan session in reducing current symptoms.ResultsAs hypothesised, body scanning was more effective in decreasing anxiety and pain for students with high‐symptom severity than for those with low‐symptom severity.DiscussionWe demonstrated that individuals with high levels of symptoms, and especially anxiety symptoms, can benefit from a brief form of body scan.
Workplace inclusion: Exploring employer perceptions of hiring employees with disability
Authors: Antonopoulos Christine R. , Sugden Nicole , Saliba Anthony 
Published: June 2024

AbstractThe unemployment rate for people with disability in Australia has remained unchanged for decades, despite policy and strategy focus. Therefore, understanding perceptions of those making hiring decisions is important. This research used a qualitative approach interviewing 13 participants who made hiring decisions. Reflexive thematic analysis uncovered four themes about altruistic hiring motivations, organisational culture barriers, sharing of disability during the hiring process, and negative emotions towards disability. There were distinct perspectives between people with and without experience of disability. People without experience tended to encourage early sharing of disability in the hiring process, cite organisational culture as a barrier, and shared strong negative emotions towards people with disability. People with experience of disability tended to prioritise autonomy of people with disability in sharing during the hiring process, and an intersectional approach to improve organisational culture. Regardless of disability experience, participants tended to share altruistic motives for hiring people with disability, despite this potentially contributing to the maintenance of power dynamics. Future research should continue to explore personal attributes and decision making of employers, ideally conducted by people with lived experience of disability. Please refer to the Supplementary Material section to find this article's Community and Social Impact Statement.
Phytochemical Analysis and Anti‐dyslipidemia and Antioxidant Activities of Pluchea dioscoridis: In Vitro, In Silico and In Vivo Studies
Authors: Sultan Wageha S. , Mahmoud Ayman M. , Ahmed Shimaa A. , Alruhaimi Reem S. , Alzoghaibi Mohammed A. , El‐Bassuony Ashraf A. , Hasona Nabil A. , Kamel Emadeldin M. 
Published: June 2024

AbstractPluchea dioscoridis (L.) DC. is a flowering wild plant used traditionally in the treatment of rhematic disorders. This study investigated the phytochemical and in vitro radical scavenging activity (RSA), and in vivo anti‐hyperlipidemic, antioxidant and anti‐inflammatory properties of P. dioscoridis. The antihyperlipidemic efficacy was determined in a rat model of dyslipidemia. The extract and fractions of P. dioscoridis showed RSA with the ethyl acetate (EA) fraction exhibiting the most potent activity. The phytochemical analysis of P. dioscoridis EA fraction (PDEAF) led to the isolation of five compounds (lupeol, quercetin, lupeol acetate, stigmasterol, and syringic acid). To evaluate its anti‐hyperlipidemic effect, three doses of PDEAF were supplemented to rats for 14 days and poloxamer‐407 was administered on day 15 to induce dyslipidemia. All doses of PDEAF decreased plasma triglycerides, cholesterol, low‐density lipoprotein‐cholesterol (LDL−C) and very low‐density lipoprotein‐cholesterol (vLDL−C), and increased plasma lipoprotein lipase (LPL). PDEAF upregulated hepatic LDL receptor and suppressed 3‐hydroxy‐3‐methylglutaryl coenzyme A (HMG‐CoA) reductase, decreased lipid peroxidation and tumor necrosis factor (TNF)‐α and enhanced reduced glutathione (GSH) and enzymatic antioxidants in dyslipidmeic rats. In silico findings revealed the binding affinity of the isolated compounds towards LPL, HMG‐CoA reductase, and LDL receptor. In conclusion, P. dioscoridis is rich in phytoconstituents, exhibited RSA and its EA fraction effectively prevented acute dyslipidemia and its associated oxidative stress and inflammatory response.
Simplified balloon‐BASILICA: A different perspective
Authors: Azzola Guicciardi Nicolò , Buzzatti Nicola , Saccocci Matteo , Maisano Francesco 
Published: June 2024

AbstractNowadays, the long‐life management of patients with aortic stenosis has emerged as one of the most debated issues. Transcatheter aortic valve replacement is more frequently performed in younger patients with lower surgical risk, and also the number of valve‐in‐valve (ViV) procedures has increased in the last few years. However, coronary obstruction is the most dreadful complication related to this procedure. To prevent coronary obstruction in the context of transcatheter aortic ViV implantation, the BASILICA (bioprosthetic or native aortic scallop intentional laceration to prevent iatrogenic coronary artery obstruction) technique was developed. Although effective, BASILICA is complex and time‐consuming. Hence, simpler, reproducible, and faster strategies are desirable. Here we present a promising simplified BASILICA technique employing an Armada Balloon to perform the leaflet laceration.
Amino‐Montmorillonite Crystalline Clay as Electrode Modifier for Electrochemical Detection of Ciprofloxacin in Presence of Cetyltrimethylammonium Bromide
Authors: Dongmo Liliane Medonbou , Pecheu Chancellin Nkepdep , Jiokeng Sherman Lesly Zambou , Dzuibo Simonne Rose Ngoutane , Djuffo Lottie Astree Yemene , Tajeu Kevin Yemele , Ngantchouko Claude Beranger Ngalemo , François Kanmangne , Tonle Ignas Kenfack 
Published: June 2024

AbstractThis research focused on harnessing amino‐functionalized montmorillonite (Mt) clay, achieved through the grafting of [3(2‐aminoethyl)amino]propyltrimethoxysilane (AEP‐TMS), as carbon paste electrode (CPE) modifier for the electroanalysis of ciprofloxacin (CF). The characterization of both Mt and the amino‐functionalized (Mt‐NH2) materials was carried out using various techniques including Fourier‐transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), and X‐ray diffraction (XRD). Afterwards, various CPEs modified using Mt and Mt‐NH2 were prepared and characterized employing SEM‐energy dispersive X‐ray (EDX), electrochemical impedance spectroscopy (EIS) and cyclic voltammetry (CV). By EIS, Mt‐NH2‐CPE exhibited significantly faster electron transfer with lower charge‐transfer resistance (438.5 Ω) compared to Mt‐CPE (3572.1 Ω) and to the bare CPE (2066.1 Ω). Additionally, CV experiments performed by using redox probes demonstrated the excellent accumulation capability of [Fe(CN)6]3− ions on Mt‐NH2‐CPE surface. The Mt‐NH2‐CPE was subsequently applied using square wave voltammetry to determine CF in the presence of cetyltrimethylammonium bromide (CTAB), yielding an impressive linear range from 30 to 240 μM (R=0.999) and a low detection limit of 0.07 μM (23.2 μg L−1). The method exhibited stable and reproducible responses (RSD=3.25 %; n= 6) under optimized conditions. Following interference studies, the optimized method was effectively applied to quantify CF concentrations in pharmaceutical and water samples.
Modulating Helix‐Preference of an Axially‐Twisted Molecular Scaffold Through Diastereomeric Salt Formation with Tartaric Acid Stereoisomers
Authors: Kumar Sharma Akash , Som Shubham , Chopra Deepak , Srivastava Aasheesh 
Published: June 2024

AbstractHerein, we designed a chiral, axially‐twisted molecular scaffold (ATMS) using pyridine‐2,6‐dicarboxamide (PDC) unit as pivot, chiral trans‐cyclohexanediamine (CHDA) residues as linkers, and pyrene residues as fluorescent reporters. R,R‐ATMS exclusively adopted M‐helicity and produced differential response in UV‐vis, fluorescence, and NMR upon addition of tartaric acid (TA) stereoisomers allowing naked‐eye detection and enantiomeric content determination. Circular dichroism (CD) profile of R,R‐ATMS underwent unique changes during titration with TA stereoisomers ‐ while loss of CD signal at 345 nm was observed with equimolar D‐TA and meso‐TA, inversion was seen with equimolar L‐TA. Temperature increase weakened these interactions to partially recover the original CD signature of R,R‐ATMS. 2D NMR studies also indicated the significant structural changes in R,R‐ATMS in the solution state upon addition of L‐TA. Single crystal X‐ray diffraction (SCXRD) studies on the crystals of the R,R‐ATMS⊃D‐TA salt revealed the interacting partners stacked in arrays and ATMS molecules stabilized by π‐π stacking between its PDC and pyrene residues. Contrastingly, tightly‐packed supramolecular cages comprised of four molecules each of R,R‐ATMS and L‐TA were seen in R,R‐ATMS⊃L‐TA salt, and the ATMS molecules contorted to achieve CH‐π interactions between its pyrene residues. These results may have implications in modulating the helicity of topologically‐similar larger biomolecules.
The Plaque Analysis Classifies the Coronary Artery Disease‐Reporting and Data System (CAD‐RADS) Stenosis and Plaque Burden Categories: Association of the Plaque Features, Fat Attenuation Index, Coronary Computed Tomography Fractional Flow Reserve, and the Combination of Stenosis and Calcification
Authors: Chen Wenxi , Nie Jiyan , Zhang Mingyu , Zhu Zhi , Zhou Yuanyong , Wu Qingde , He Xuxia 
Published: June 2024

AbstractBackgroundThe coronary artery disease‐reporting and data system (CAD‐RADS) 2.0 is used to standardize the reporting of coronary computed tomography angiography (CCTA) results. Artificial intelligence software can quantify the plaque composition, fat attenuation index, and fractional flow reserve.ObjectiveTo analyze plaque features of varying severity in patients with a combination of CAD‐RADS stenosis and plaque burden categorization and establish a random forest classification model.MethodsThe data of 100 patients treated between April 2021 and February 2022 were retrospectively collected. The most severe plaque observed in each patient was the target lesion. Patients were categorized into three groups according to CAD‐RADS: CAD‐RADS 1−2 + P0−2, CAD‐RADS 3−4B + P0−2, and CAD‐RADS 3−4B + P3−4. Differences and correlations between variables were assessed between groups. AUC, accuracy, precision, recall, and F1 score were used to evaluate the diagnostic performance.ResultsA total of 100 patients and 178 arteries were included. The differences of computed tomography fractional flow reserve (CT‐FFR) (H = 23.921, p < 0.001), the volume of lipid component (H = 12.996, p = 0.002), the volume of fibro‐lipid component (H = 8.692, p = 0.013), the proportion of lipid component volume (H = 22.038, p < 0.001), the proportion of fibro‐lipid component volume (H = 11.731, p = 0.003), the proportion of calcification component volume (H = 11.049, p = 0.004), and plaque type (χ2 = 18.110, p = 0.001) was statistically significant.ConclusionCT‐FFR, volume and proportion of lipid and fibro‐lipid components of plaques, the proportion of calcified components, and plaque type were valuable for CAD‐RADS stenosis + plaque burden classification, especially CT‐FFR, volume, and proportion of lipid and fibro‐lipid components. The model built using the random forest was better than the clinical model (AUC: 0.874 vs. 0.647).
Analysis of the effect of inert gas on alveolar/venous blood partial pressure by using the operator splitting method
Authors: Jyoti  , Kwak Soobin , Ham Seokjun , Hwang Youngjin , Kang Seungyoon , Kim Junseok 
Published: June 2024

AbstractThis study aims to investigate how inert gas affects the partial pressure of alveolar and venous blood using a fast and accurate operator splitting method (OSM). Unlike previous complex methods, such as the finite element method (FEM), OSM effectively separates governing equations into smaller sub‐problems, facilitating a better understanding of inert gas transport and exchange between blood capillaries and surrounding tissue. The governing equations were discretized with a fully implicit finite difference method (FDM), which enables the use of larger time steps. The model employed partial differential equations, considering convection‐diffusion in blood and only diffusion in tissue. The study explores the impact of initial arterial pressure, breathing frequency, blood flow velocity, solubility, and diffusivity on the partial pressure of inert gas in blood and tissue. Additionally, the effects of anesthetic inert gas and oxygen on venous blood partial pressure were analyzed. Simulation results demonstrate that the high solubility and diffusivity of anesthetic inert gas lead to its prolonged presence in blood and tissue, resulting in lower partial pressure in venous blood. These findings enhance our understanding of inert gas interaction with alveolar/venous blood, with potential implications for medical diagnostics and therapies.