bluuebunny/crossref_metadata_2025_split huggingface dataset:
Therapeutic Potential Of M@B40 (M = Mg and Ca) Fullerene as a Drug Delivery System for Gemcitabine Anti‐Lung Cancer Drug: A DFT Approach
Authors: Sukumar Abisha Nancy , Paul S Prince Makarios , Gopalan Praveena , Abiram A. 
Published: January 2025

AbstractIn this research work, we employed density functional theory (DFT) calculations both in gas and aqueous environment to examine the gemcitabine drug delivery efficacy of M@B40 (M = Mg and Ca) fullerene. The outcomes revealed that gemcitabine tends to bind through its double bonded O group to the boron atom of Mg@B40 and Ca@B40 fullerenes, resulting with significant adsorption energies. QTAIM analysis is utilized to clarify the interaction between the fullerene and gemcitabine complex, uncovering the existence of partial covalent interactions. The NBO and MEP analyses provides additional support for the interaction and significant charge transfer occurring between the gemcitabine drug and M@B40 (M = Mg and Ca) fullerene. The drug loading capacity of both metal‐encapsulated B40 fullerene is high, as they can accommodate up to five gemcitabine drug molecules. The drug release process and recovery time calculations are also conducted to facilitate the rapid desorption of the drug from the carrier. These findings offer valuable insights into the potential applications of M@B40 (M = Mg and Ca) fullerene in the realm of drug delivery within the biological systems.
Electrocatalytic Effect of Graphitic Carbon Nitride, MWCNTs, and Au Nanoparticle Composite on the Electroanalysis of Sleep Hormone, Melatonin in the Presence of its Precursors in Body Fluids
Authors: Hashemian Elahe , Faridbod Farnoush 
Published: January 2025

AbstractElectroanalysis of melatonin, known as the sleep hormone, in the presence of its precursors, L‐tryptophan and 5‐hydroxy tryptophan in biological matrixes is an attractive research topic. The interference of voltammetric oxidation signals of these compounds, which have similar chemical structures, causes their determination to be challenging. This project aims to conduct a real‐time electroanalysis of melatonin and its precursors in biological samples using a novel nanocomposite platform. The new platform incorporates multi‐walled carbon nanotubes (MWCNTs), gold nanoparticles (GNPs), and graphitic carbon nitrides (g‐C3N4) placed on a glassy carbon electrode surface. The voltammetric oxidation peak of melatonin can be effectively separated from other precursors on this new surface. Thus, melatonin can be easily determined electrochemically in the presence of its precursors. In optimized conditions, this electroanalytical method displayed a linear response range between 5.0 × 10−7to 1.0 × 10−5 mol/L for both melatonin and 5‐hydroxy tryptophan and 5.0 × 10−8 to 1.0 × 10−6 mol/L for L‐tryptophan. Furthermore, the proposed modified electrode was successfully applied to determine melatonin and its precursors in various real samples such as human plasma, urine, and pharmaceutical formulations. The new sensor revealed excellent precision, remarkable simplicity, acceptable selectivity, good reproducibility, long‐term stability, and a rapid response toward melatonin, L‐tryptophan, and 5‐hydroxy tryptophan in biological matrixes.
Physico‐Chemical Investigation of Clouding Behavior, Thermodynamics, and Interaction Forces for Triton X‐100 and Tetracaine Hydrochloride Mixture: Assessment of Effects of Electrolytes
Authors: Jahan Israt , Islam Mahidul , Hasan Tajmul , Islam Md. Rafikul , Banjare Manoj Kumar , Al‐Anazi Khalid Mashay , Farah Mohammad Abul , Kowser Zannatul , Islam Tasmia , Hoque Md. Anamul , Kabir Shariff E. 
Published: January 2025

AbstractAssessment of clouding development and thermodynamic parameters of the surfactant‐drug mixtures are crucial for chemists, industrialists, and researchers because of the numerous possible uses of this combined mixture in the pharmaceutical sectors. Cloud point (CP) of the surfactant triton X‐100 (TX‐100) and tetracaine hydrochloride (TCH) drug mixed system was explored in aqueous and aqueous inorganic salts (NaCl, NaBr, Na2SO4, and Na3PO4) media. In an aqueous medium, an enhanced pattern in the CP values of amphiphile used was observed with rising concentration of TCH drug. On the contrary, the CP values of study mixture were followed to be reduced through the growth of inorganic salts concentration and follows the sequential order as: . The decreased CP indicates the reduction of solubility of the investigation system in salts media in comparison to aqueous medium. Different thermodynamic parameters were determined at CP and discussed properly. Entropy () and enthalpy () values for clouding of TX‐100 + TCH mixtures were obtained positive in aqueous media and negative in electrolytes media. According to the magnitudes of and , the electrostatic and hydrophobic interactions are the main forces operating between TX‐100 and TCH. In this instance, the intrinsic enthalpy ) and compensation temperature (Tc) were assessed, compared, and discussed logically.
Variation in Structural Features Induced by ortho‐Substituted Benzoate Ligands in Zinc Cyclam‐Based Compounds: Synthesis, Characterization, and Hirshfeld Studies
Authors: Harmalkar Nikita , Dhuri Sunder N. 
Published: January 2025

AbstractThis paper investigates the structural diversity and non‐covalent interactions in eight newly synthesized [Zn(II)(cyclam)]2+ compounds (1–8) featuring ortho‐substituted benzoate ligands. Compounds (1) and (2) exhibit 1D polymeric structures, wherein aqua ligands bridge the cationic and anionic units, resulting in [Zn2(μ‐H2O)2(cyclam)(L)4] compounds. Here, L = o‐methyl benzoate in 1, L = o‐methoxy benzoate in 2, cyclam = 1,4,8,11‐tetraazacyclotradecane. Conversely, using hydroxy and nitro substituents at the ortho position results in the formation of zero‐dimensional compounds 3 and 4, [Zn(C10H24N4)(L)2] (L = o‐hydroxybenzoate in 3, L = o‐nitrobenzoate in 4). Interestingly, the application of benzoate, o‐chlorobenzoate, o‐(methylthio)benzoate, and o‐aminobenzoate led to significant variation in the crystal packing, resulting in discrete ionic compounds 5–8. The analysis of geometric descriptors revealed the disruption of isostructurality in related isomorphous compounds upon switching the ortho substituents. To gain a deeper understanding of the non‐covalent interactions that govern the supramolecular self‐assemblies, we conducted Hirshfeld surface analysis on the compounds.
Crystallographic Analysis and Theoretical Investigation of Intermolecular Interactions and Antimicrobial Activity of Synthesized 1‐(3‐Chloropropyl)Piperidin‐1‐Ium Tetraphenylborate
Authors: Bakheit Ahmed H. , Mostafa Gamal A. E. , Al‐Agamy Mohamed H. , Al‐Salahi Rashad , Ali Essam A. , Alrabiah Haitham 
Published: January 2025

AbstractThe study introduces a novel ionic compound, 1‐(3‐chloropropyl)piperidin‐1‐ium tetraphenylborate (NCPP‐TPB), synthesized and characterized through an integrated approach of spectroscopic, crystallographic, and computational analyses. Single‐crystal X‐ray diffraction confirmed the compound's solid‐state structure, emphasizing its intricate hydrogen bonding and noncovalent interactions, which ensure structural stability. Hirshfeld surface and QTAIM analyses quantitatively, evaluated these interactions, indicating dominant H─H and C─H/H─C contacts. Density functional theory (DFT) calculations at the B3LYP/6‐311G(d,p) level established an interaction energy of −136.6 kcal/mol, suggesting the significant stabilization through these noncovalent interactions. The compound exhibited potent antimicrobial properties, particularly against Staphylococcus aureus, with a minimum inhibitory concentration (MIC) of 12.5 µg/mL, and against Candida albicans, with an MIC of 25 µg/mL. This research enhances the understanding of the structural dynamics and potential pharmaceutical applications of NCPP‐TPB, contributing a valuable insight into the design of ion‐pair complexes with significant biological activities.
Formulation of Rutin Lipid Nanoparticles‐Based Gel: in vitro Characterization, Molecular Docking and Cytotoxicity Assessment
Authors: Altwaijry Najla , Gilani Sadaf Jamal , Sultan Ahlam Mansour , Basoudan Reem , Albesher Reem , Taleuzzaman Mohamad 
Published: January 2025

AbstractRutin (RT) is a water‐insoluble flavonoid reported for different biological activities including anticancer activity. Its activity is limited due to the poor aqueous solubility. To overcome drawbacks, nano‐sized amphiphilic lipid particles (RTLNPs) were developed using glyceryl monostearate (solid lipid), poloxamer 188 as well as tween 80 (surfactant). The different ratios were used to prepare and optimize RTLNPs by melt emulsification followed by the ultrasonication method. The developed RTLNPs were evaluated for particle size (PS), surface charge (ZP), encapsulation efficiency (EE), drug‐polymer interaction (IR, DSC, XRD), and in vitro drug release. The optimized RTLNPs (RT2) were further converted to transdermal gel using a polymer blend (Carbopol and HPMC). Further, the prepared gels (RTLNPsG) were evaluated for gel characterization, membrane permeation (Strat‐M membrane), antioxidant, cytotoxicity (skin cancer), and molecular docking study. RTLNPs were successfully prepared using the method and depicted in nanometric size range, low PDI, negative surface charge, and high encapsulation efficiency. It has shown the maximum drug release of 71.2 ± 2.1% in 24 h with biphasic release behavior. There was no RT polymer interaction observed confirmed by the IR study. DSC and XRD result in the conversion of crystalline RT into an amorphous form. The gel characterization revealed optimum gel properties and enhanced permeation compared to the control RT gel. It also displayed better in vitro antioxidants and exhibited better cytotoxicity activity against skin cancer cells than pure RT. The binding energy score (−5.52 Kcal/mol) supports the finding of the cell viability assay.
Reactive Blue 19 Dye's Decomposition in Aqueous Environments Using Combined PS/US/AC‐Fe3O4 Process
Authors: Rashtbari Yousef , Parastar Saeed , Poureshgh Yousef , Ghotekar Suresh , Asl Farshad Bahrami , Abazari Malek , Shabanloo Amir 
Published: January 2025

AbstractHigh concentrations of reactive dyes in receiving waters pose a danger to the ecosystem due to unique properties such as high alkalinity and strong structural stability, which distinguish them from other dyes. This study aims to investigate the efficiency of the sono‐catalytic process combined with activated carbon/Fe3O4 and persulfate (PS/US/AC‐Fe3O4) in removing reactive blue 19 dye (RB 19) from aqueous solutions as well as to optimize the factors influencing removal efficiency. Activated carbon (AC) was prepared from worn‐out tires and Fe3O4 was synthesized using co‐precipitation. The optimization of the experiments and data analysis for RB 19 removal was conducted using the Box Behnken Design (BBD). The optimal values for pH, initial concentration, persulfate(PS)dosage, composite dosage, and reaction time were determined to be 3.1 mg/L, 22.4 mg/L, 1.34 g/L, 1.75 g/L, and 90 minutes, respectively. Based on variance analysis of the experimental results for various models, the second‐order kinetic model with a high correlation coefficient (R2 = 0.9685) and (Rajd2 = 0.9432) was selected for estimating dye removal using PS/US/AC‐Fe3O4 process. The percentage of chemical oxygen demand (COD) removal was found to be 68% under optimum conditions. Considering these results, this method can be applied to treat wastewater from industries that produce dye combinations.
A Flexible Rolling Triboelectric Nanogenerator with a Bionic Gill Cover Structure for Low‐Velocity Water Flow Energy Harvesting
Authors: Zhang Jiacheng , Li Hengyu , Wang Jianlong , He Siyang , Wang Xinxian , Yu Yang , Zhu Jianyang , Cheng Xiaojun , Jiang Lin , Wang Zhong Lin , Cheng Tinghai 
Published: January 2025

AbstractHarvesting low‐velocity water flow energy stably over the long term is a significant challenge. Herein, a flexible rolling triboelectric nanogenerator with a bionic gill cover structure (GFR‐TENG) to harvest steady low‐velocity water flow energy is proposed. The dielectric material of the GFR‐TENG is eight flexible hollow fluorinated ethylene propylene (FEP) pipes, which guarantees that rolling friction is formed between the dielectric material and copper electrode. This design significantly reduces wear between the dielectric material and copper electrode and enhances the durability of the triboelectric nanogenerator. Even after 1 700 000 cycles, its performance retention rate is more than 95%. The GFR‐TENG using the wheel with bionic whale shark gill cover structure exhibits outstanding hydrodynamic performance, increasing by 24.54% comparing the normal wheel on the rotation frequency. In the research of water parameters, the GFR‐TENG can steadily harvest water flow energy at a low‐velocity water flow of 0.22 m s−1. Meanwhile, the GFR‐TENG can all exhibit outstanding performance at different immersion depths. Finally, a wireless temperature sensor and a wireless light sensor are each powered by the GFR‐TENG, which harvests energy from water flow in a natural open channel. The GFR‐TENG provides a novel solution method for harvesting low‐velocity water flow energy.
Development of a novel Cu (I) π‐complexation adsorbent for ultra‐deep desulfurization from a carbon dioxide stream
Authors: Ju Huating , Zhang Yongchun , Zhang Jikai , Yu Ziqi , Zhang Yige , Zhang Xiongfu , Guo Xinwen , Liu Jiaxu , Mao Qing , Liu Qi , Zhao Yiming , Qi Tianqinji , Jiang Xiao , Guo Zhen , Chen Shaoyun 
Published: January 2025

AbstractDesulfurization technology is rather difficult and urgently needed for carbon dioxide (CO2) utilization in industry. A new Cu(I)‐based adsorbent was synthesized and examined for the capacity of removing carbonyl sulfide (COS) from a CO2 stream in an effort to solve the competitive adsorption between CO2 and COS and to seek opportunity to advance adsorption capacity. A wide range of characterization techniques were used to investigate the physicochemical properties of the synthesized Cu(I) adsorbent featuring π‐complexation and their correlations with the adsorption performance. Meanwhile, the first principal calculation software CP2K was used to develop an understanding of the adsorption mechanism, which can offer useful guidance for the adsorbent regeneration. The synthesized Cu(I) adsorbent, prepared by using copper citrate and citric acid on the ZSM‐5 (SiO2/Al2O3 = 25) carrier, outperformed other adsorbents with varying formulations and carriers in adsorption capacities. Through optimization of the preparation and adsorption conditions for various adsorbents, the breakthrough adsorption capacity (Qb) for COS was further enhanced from 2.19 mg/g to 15.36 mg/g. The formed stable π‐complex bonds between COS and Cu(I), as confirmed by density functional theory calculations, were verified by the significant improvement in the adsorption capacity after regeneration at 600°C. The above advantages render the novel synthesized Cu(I) adsorbent a promising candidate featuring cost‐effectiveness, high efficacy and good regenerability for desulfurization from a CO2 stream.
Porphyrin‐Based Metal‐Organic Framework Photocatalysts: Structure, Mechanism and Applications
Authors: Zhang Xiansheng , Liu Zhifeng , Shao Binbin , Liang Qinghua , Wu Ting , Pan Yuan , He Qingyun , He Miao , Ge Lin , Huang Jian 
Published: January 2025

AbstractIn recent years, porphyrins have been frequently reported as photocatalysts due to their fascinating photochemical properties. However, porphyrins have the same shortcomings as other homogeneous photocatalysts, such as poor stability and difficulty in recovering. To solve this problem, it is a good strategy to form a porphyrin‐based metal‐organic framework (PMOF) by modifying porphyrin functional groups and adding metals as nodes to connect and control the arrangement of porphyrins. The metal nodes control the rigidity and connectivity of the porphyrin modules to order them in the MOF, which improves the stability of the porphyrins, avoids porphyrin aggregation and folding, and increases the active sites for photocatalytic reactions. This review summarized the research progress of PMOF photocatalysts in the last ten years and analyzed the effects of the spatial structure, porphyrin ligands, porphyrin central metals, and metal nodes of PMOF on the photocatalytic performance. The applications of PMOF‐based photocatalysts in H2 production, CO2 reduction, pollutant degradation, and sterilization are reviewed. In addition, the mechanism of these processes is described in detail. Finally, some suggestions on the development of PMOF photocatalysts are put forward.
Pharmacokinetics and Bioavailability Comparison of Two Dosage Forms of a Pyridylimidazolidinone Compound Using High‐Performance Liquid Chromatography–Tandem Mass Spectrometry
Authors: Zhang Yupu , Lvha Ayi , Cai Jingzhu , Zhang Haiqiang 
Published: January 2025

ABSTRACTTJAB‐1099 is a pyridylimidazolidinone compound, which specifically inhibits human enterovirus (HEV71) inhibitor. However, the poor water solubility limits its oral bioavailability. In the present study, an oral solution and dispersible tablet of TJAB‐1099 were applied to improve the oral bioavailability for the purpose of pharmacokinetics evaluation. A rapid and sensitive high‐performance liquid chromatography–tandem mass spectrometry (HPLC‐MS/MS) quantification method for determination of TJAB‐1099 in rat plasma was developed and validated. The pharmacokinetic parameters were determined following oral administration of 25 mg/kg oral solution or dispersible tablet of TJAB‐1099 to rats. These analyses revealed that the Cmax of TJAB‐1099 oral administration and dispersible tablet can reach 119 ± 37 ng/mL and 111 ± 20 ng/mL, the Tmax is 1.10 ± 0.22 h and 7.20 ± 1.79 h, and the AUC0‐t is 327 ± 107 ng/mL and 1063 ± 289 ng/mL, respectively. The relative bioavailability of the dispersible tablets to an oral solution can reach 280% ± 76%. The results suggest that the TJAB‐1099 could be exposed in the circulation system after oral administration of both dispersible tablet and oral solution, and dispersible tablet shows higher bioavailability.
An Assay to Quantify Methylphenidate and Atomoxetine in Pharmaceutical Preparations by Micellar Liquid Chromatography
Authors: García‐Ferrer Daniel , Peris‐Vicente Juan , Bose Devasish , Durgbanshi Abhilasha , Carda‐Broch Samuel 
Published: January 2025

ABSTRACTWe developed a practical and economic method based on micellar liquid chromatography for the quantification of atomoxetine and methylphenidate, two central nervous system stimulants used to treat attention deficit hyperactivity disorder, in solid dosage forms. Samples were solved in mobile phase and directly injected, after filtration. Both drugs were resolved from matrix compounds using a carbon‐18 column and a mobile phase consisting in a solution of 0.10 mol/L sodium dodecyl sulfate—6% 1‐pentanol, phosphate‐buffered to pH 7, running at 1 mL/min under isocratic mode. Detection was by absorbance at 210 nm. The effect of the surfactant and the organic modifier on the elution strength of the mobile phase was established for theoretical purposes and to expedite the optimization step, using a chemometric approach. The procedure was successfully validated by the guidelines of the International Council of Harmonization in terms of selectivity, linearity (determination coefficient > 0.995), calibration range (1–10 mg/L), trueness (99.6%–102.8%), precision (< 2.8%), and robustness, and it was applied to measure the amount of drugs in commercial presentations. The method exhibited adequate analytical performances, used a low amount of harmful and pollutant reagents, required available laboratory material, and displayed an adequate sample throughput; thus, it was useful for routine analysis.
Science teachers' views on student competences in education for sustainable development
Authors: Stouthart Tuba , Bayram Dury , van der Veen Jan 
Published: January 2025

AbstractIn this study, Q methodology was used to identify 16 secondary school physics, chemistry, and biology teachers' views on competences in education for sustainable development (ESD). Our data collection instrument was grounded in the GreenComp competence framework developed by the European Commission. We captured three different viewpoints through by‐person factor analysis. The largest group, with nine science teachers, prioritized promoting evidence‐based instruction while avoiding the political, ethical, or value‐laden dilemmas inherent in sustainability issues. While they advocated addressing critical thinking and system thinking, their reasons for avoiding the dilemmas varied. Some teachers feared that addressing such dilemmas might lead to preaching their own values to students, while others felt unprepared or believed that science should remain objective and value‐free. The second largest group, with four science teachers, emphasize promoting nature and its well‐being above all other competences. Unlike the dominant group, this group of science teachers held themselves responsible for encouraging students to care for nature and to change their attitudes to behave more sustainably. The third group of teachers stood out by advocating fostering collective action in science education. While all teachers agreed on the importance of promoting foundational scientific knowledge, they also agreed on excluding politics from science education. This stance was influenced by internal factors, such as their perception of science as empirical, their perceived role as transmitters of scientific knowledge, and a lack of expertise. In total, 12 out of the 16 teachers who participated in our study suggested that subjects such as history are more suitable for addressing certain ESD competences. Additionally, external factors, such as the role of parents and assessments, were cited as potential reasons to dismiss certain ESD competences in science education.