bluuebunny/crossref_metadata_2025_split huggingface dataset:
Colorimetric Sensor Based AgNPs for the Detection of Cyanide using UV‐Vis Spectrophotometry
Authors: Girgin Ayça , Akbıyık Hilal , Zaman Buse Tuğba , Çetin Gülten , Bakırdere Sezgin 
Published: September 2023

AbstractCyanide (CN−) is known to be a very harmful ion that may accumulate in the air, soil and water, and become a critical risk to organisms, even at trace levels. Hence, it is very critical to develop sensitive and accurate analytical methods for the determination of this anion. In this study, a highly sensitive and simple approach was developed for the quantitative determination of cyanide by UV‐Vis spectrophotometry with the aid of synthesized silver nanoparticles (AgNPs) solutions. AgNPs are promising probes frequently used in the determination of both organic and inorganic pollutants. The AgNPs were prepared by reducing silver nitrate (AgNO3) with sodium borohydride (NaBH4) in the presence of Triton X‐100 as a stabilizer. The UV‐Vis absorption spectra showed that the interaction between cyanide ions and AgNPs made significant decreases in the absorption peak of the surface plasmon resonance (SPR) band at 405 nm. The developed colorimetric sensor exhibited exceptional sensing towards cyanide ions with good linearity in the range of 0.5 and 3.5 mM. The limit of detection (LOD) and the limit of quantification (LOQ) were estimated as 0.09 and 0.29 mM, respectively. Moreover, the proposed colorimetric method was successfully applied to different water samples.
Cytotoxic Effect of New (E)‐2‐Cyano‐N‐(tetrahydrobenzo[b]thiophen‐2‐yl)acrylamide Derivatives: Down‐Regulation of RBL2 and STAT2 and Triggering of DNA Damage in Breast Carcinoma
Authors: Ibrahim Nada S. , Sroor Farid M. , Mahrous Karima F. , Abd Elaleem Jassmin A. , Abdelhamid Ismail A. 
Published: September 2023

AbstractA novel series of 2‐cyano‐N‐(tetrahydrobenzo[b]thiophen‐2‐yl)acrylamide derivatives were synthesized and their structures were confirmed using several spectral tools. All compounds were subjected to MTT assay to elucidate their cytotoxic effect against human hepatocellular carcinoma (HEPG2), human Caucasian breast adenocarcinoma (MCF7), human pancreatic cancer cell line (PACA2), human prostate cancer cell line (PC3), and normal skin fibroblast (BJ1). Among them, the acrylamide derivatives 5, 10 and 14 exerted potent activities against MCF7 with IC50 values of 61.2, 66.4, and 55.3 μg/ml respectively. A molecular docking was performed to study the possibility of the molecular binding of these three compounds with the active site of signal transducer and activator of transcription 1 protein (STAT1). Gene expression analysis demonstrated the significant down‐regulation of RBL2 (RB transcriptional corepressor like 2) and STAT2 (Signal transducer and activator of transcription 2) in treated MCF7 cells and also showed the significant effect in down‐regulating KRAS (Ki‐ras2 Kirsten rat sarcoma viral oncogene homolog) and SMAD (Sma and Mad proteins) genes in PC3 cells. Comet assay revealed the best effect of Ethyl 2‐(2‐cyano‐3‐(3,4‐dimethoxyphenyl)acrylamido)‐4,5,6,7‐tetrahydrobenzo[b]thiophene‐3‐carboxylate in damaging the DNA of MCF7 cells (18.75±1.50 %). Also, DNA fragmentation was studied electrophoretically, which confirmed the results of the comet assay.
Effect of Intramolecular Hydrogen Bonding Interaction of Azo‐Hydrazone Tautomers of 3‐Diethylamino Phenol Based Azo Bonded Molecules and their Biological Potentialities
Authors: Krishnamurthy Chethan , Keshavayya J. , Noor Zahara Fiza , Shekharagouda Pampapathi 
Published: September 2023

AbstractThe synthesis of novel mono‐azo benzothiazole derivatives using 3‐Diethylaminophenol (3‐DEAP) as a common coupling component is an electrophilic substitution reaction that was influenced by the positive mesomeric effect (+M effect) under appropriate experimental conditions. Various spectroscopic and analytical methods, including UV‐vis, fluorescence, FT‐IR, (1H and 13C) NMR, and HRMS, were used to confirm the structural characteristics of the synthesized molecules. Further, the Gaussian 09, CAM‐B3LYP/LANL2MB functions are used to predict the quantum chemical characteristics and their molecular electrostatic potential region of all the designed mono‐azo derivatives. Based on the investigations of UV‐Vis, interactions between intramolecular hydrogen bonds were observed in a variety of solvents and polarities, with a maximum in the 508–534 nm range. The gram‐positive and two gram‐negative bacterial strains were utilized for antibacterial activity in order to examine the biological effectiveness of the colourants. The coupling component with benzothiazole derivative showed a 14 mm zone of inhibition against the Gram‐negative bacteria Salmonella typhi. When compared to the standard BHT and EDTA as the positive control, the data from the DPPH and FIC assay technique of the titled compounds showed that all colourants have promising anti‐oxidant capabilities.
Partial Oxidation of Methane to Methanol by Using Molecular O2 on Pd2+ Catalyst: An Insight from Theory
Authors: Dutta Priyanka , Biswakarma Nishant , Dowerah Dikshita , Neog Shilpa , Islam Saiful , Sarma Srutishree , Basumatary Moumita , Churi Partha Pratim , Sarma Plaban Jyoti , Gour Nand Kishor , Deka Ramesh Chandra 
Published: September 2023

AbstractThe partial oxidation of methane to methanol using cationic Pd2 dimers is investigated by employing density functional theory (DFT) method. We used B3PW91 functional for geometry optimization, and frequency calculations of all species involved in [Pd2]++O2+2CH4 reaction. Furthermore, a density‐fitting triple zeta valence with single‐polarization (def2TZVP) is used in the calculation to determine the atomic orbitals of the atoms. We oxidized Pd2+ to [Pd2O2]+ using O2 and performed possible partial oxidation of methane to methanol on [Pd2O2]+ and [Pd2O]+ and explored various intermediates and transition states on the potential energy surface (PES) diagram. From Potential Energy Surface (PES) analysis, it is found that the [Pd2O2]+ in doublet spin state multiplicity (SM=2) following radical mechanism is the more preferred pathway for methane to methanol conversion.
Synthesis of Isoindolo [1,2‐b]quinazolin‐12(10H)‐one by Double Ullman reaction of 2‐Iodobenzamides with Copper Cyanide under Microwave Irradiation
Authors: Lin Li‐Chun , Kavala Veerababurao , Ichake Sachin , Yao Ching‐Fa 
Published: September 2023

AbstractA simple and one‐pot method for the synthesis of isoindolo [1,2‐b]quinazolin‐12(10H)‐one derivative via copper‐catalyzed tandem reaction of N‐(2‐bromobenzyl)‐2‐iodobenzamide as substrate and copper cyanide is developed under microwave irradiation. The procedure is easy and simple and the yields are good to excellent.
Design, Synthesis, and Molecular Dynamics Simulation Studies of New Chalcone‐Based 2‐Arylidene‐1,3‐indandiones as Tyrosinase Inhibitors
Authors: Najafi Zahra , Rafiei Farshideh , Ghafouri‐Khosrowshahi Abolfazl , Mahdavi Mohammad , Dianatpour Mehdi , Iraji Aida 
Published: September 2023

AbstractIn this work, we synthesized a series of chalcone‐based 2‐arylidene‐1,3‐indandione and evaluated their inhibitory activities against the mushroom tyrosinase enzyme. Based on benzylidene moiety, derivatives were divided into 4‐benzyloxy‐benzylidene and 4‐benzyloxy‐3‐methoxy‐benzylidene derivatives. Among them, 2‐(3‐methoxy‐4‐((4‐methylbenzyl)oxy)benzylidene)‐1H‐indene‐1,3(2H)‐dione (6 l) was presented the superior activity with an IC50 value of 15.85±3.64 μM, which was lower than the standard kojic acid. The kinetic study of compound 6 l displayed an uncompetitive inhibition mode on the tyrosinase enzyme. Next, the docking study exhibited compound 6 l formed hydrogen bonds and hydrophobic interactions with critical highly conserved amino acids in the target protein. Furthermore, based on the molecular dynamics simulation, compound 6 l depicted noticeable interaction with the essential residues of the binding site and exhibited a stable complex during the simulation run. The methoxy group on the central ring was important in inducing the effective conformation for ligand‐enzyme interaction. The drug‐likeness and pharmacokinetic properties were calculated via in silico predictions and showed an acceptable profile for these agents. According to our results, it was proposed that compound 6 l can serve as a drug candidate to develop more potent antityrosinase agents.
Design‐Expert a Powerful Tool for Optimizing Organic Synthesis: A Green and Facile Multicomponent Synthesis of New 2‐Pyridone‐pyrimidine Derivatives by p‐Toluene Sulfonic Acid in Water
Authors: Kamali Mahmood , Samadikhah Masoumeh 
Published: September 2023

AbstractAn efficient synthesis of a novel series of 2‐pyridone‐pyrimidine derivatives via multicomponent reaction of different 4‐hydroxy‐6‐methylpyridine‐2‐ones, aromatic aldehydes, and barbituric acid or 6‐aminouracil in the presence of p‐toluene sulfonic acid in water has been reported. At first, the modified conditions to afford the best yield of a sample product were obtained (100 °C, one hour, and 100 mole % of p‐TSA) and then used for the others. The significant point of this report is to use Design‐Expert software for optimizing conditions. This reaction addition to having all the advantages of a green approach for synthesizing potentially bioactive compounds, such as eco‐compatibility, high yield of products, simple operation, and so, due to the using the methodic and pre‐calculated statistical optimization process, has high precision and accuracy. This approach can show a new path in optimizing the synthetic procedures of organic compounds.
Introduction of Al(III)‐Ion‐Based Solid Polymer Electrolyte Material for Energy Storage Device Applications
Authors: Verma Dipendra Kumar , Tiwari Rudramani , Kumar Devendra , Yadav Shashikant , Adhikary Pubali , Krishnamoorthi S. 
Published: September 2023

AbstractSolid phase electrolyte system PVIm‐R‐PEG‐AlCl3 is introduced for Al(III) ion‐based energy storage material. Here, we introduced [AlCl3Br]− counter anion system with N‐octyl‐polyvinyl imidazolium polymer matrix supported by PEG. Electrolyte material shows good thermal stability with a Glass transition temperature (Tg~148 °C), which provides a good working temperature range for material processing. PVIm‐R‐PEG‐AlCl3 shows electrochemical stability of 1.5 V and red‐ox properties, it has 96 % of ionic conduction against the Al metal. The conductivity of electrolyte material is found in the range of 10−5 S/cm at room temperatures and 10−4 S/cm at higher temperature (>40 °C). The polymer electrolyte matrix shows the mobility of 1.37×10−6 m2/Vs and drift ionic velocity of 3.42×10−4 m/s at 30 °C. The ionic movement of Al(III) ions inside the matrix follows correlated type hopping with the activation energy of 0.266 eV. This Al(III) ion‐based solid polymer electrolyte (SPE) is associated with a large amount of capacitance with a tiny electrode contribution.
The Unconventional Noncovalent Interactions Control: Crystallographic and Theoretical Analyses of the Crystalline Structure of 1,1′‐(1‐Chloro‐4‐methoxyphenyl)dibenzene as a Case Study
Authors: Hajji Melek , Haouas Amel , Abad Nadeem , Guerfel Taha 
Published: September 2023

AbstractUnconventional noncovalent interactions are ubiquitous in molecular crystals, supramolecular systems, and biomolecules, but their significance has often been overshadowed by stronger intermolecular interactions such as hydrogen bonding and π‐stacking. This study aims to emphasize the significance of nonclassical noncovalent interactions in crystal packing. The crystal structure of 1,1′‐(1‐chloro‐4‐methoxyphenyl)dibenzene was reported as a representative case. A network of weak interactions governs the arrangement of the molecules within the crystal, encompassing C−H⋅⋅⋅X hydrogen bonding (where X=O, Cl, or π), weak Cl⋅⋅⋅Cl symmetrical bonding (classified as Type I halogen–halogen bonding), and C−H…H−C homopolar dihydrogen contacts (dH…H=2.348 Å). The nature, energetics, and cooperativity of these interactions were evaluated using computational calculations based on dispersion‐corrected density functional theory (DFT/wB97X‐D/aug‐cc‐pVTZ). Our findings contribute to a comprehensive understanding of unconventional noncovalent interactions and their role in crystal packing. The methods and concepts employed are likely to be applicable to other molecular systems in biology, chemistry, and materials science.
Unveiling the Influence of Tumor Microenvironment and Spatial Heterogeneity on Temozolomide Resistance in Glioblastoma Using an Advanced Human In Vitro Model of the Blood‐Brain Barrier and Glioblastoma
Authors: Lam Maxine SY , Aw Joey JY , Tan Damien , Vijayakumar Ragavi , Lim Hui Yi Grace , Yada Swathi , Pang Qing You , Barker Nick , Tang Carol , Ang Beng Ti , Sobota Radoslaw M. , Pavesi Andrea 
Published: August 2023

AbstractGlioblastoma (GBM) is the most common primary malignant brain cancer in adults with a dismal prognosis. Temozolomide (TMZ) is the first‐in‐line chemotherapeutic; however, resistance is frequent and multifactorial. While many molecular and genetic factors have been linked to TMZ resistance, the role of the solid tumor morphology and the tumor microenvironment, particularly the blood‐brain barrier (BBB), is unknown. Here, the authors investigate these using a complex in vitro model for GBM and its surrounding BBB. The model recapitulates important clinical features such as a dense tumor core with tumor cells that invade along the perivascular space; and a perfusable BBB with a physiological permeability and morphology that is altered in the presence of a tumor spheroid. It is demonstrated that TMZ sensitivity decreases with increasing cancer cell spatial organization, and that the BBB can contribute to TMZ resistance. Proteomic analysis with next‐generation low volume sample workflows of these cultured microtissues revealed potential clinically relevant proteins involved in tumor aggressiveness and TMZ resistance, demonstrating the utility of complex in vitro models for interrogating the tumor microenvironment and therapy validation.
A Purposefully Designed pH/GSH‐Responsive MnFe‐Based Metal‐Organic Frameworks as Cascade Nanoreactor for Enhanced Chemo‐Chemodynamic‐Starvation Synergistic Therapy
Authors: Chen Wei Jun , Gupta Dhanu , Yang Meiyang , Yang Fuwei , Feng Ning , Song Junling , Wood Matthew J. A. , Qiu Lipeng , Chen Jinghua 
Published: August 2023

AbstractMetal‐organic frameworks (MOFs) have emerged as promising novel therapeutics for treating malignancies due to their tunable porosity, biocompatibility, and modularity to functionalize with various chemotherapeutics drugs. However, the design and synthesis of dual‐stimuli responsive MOFs for controlled drug release in tumor microenvironments are vitally essential but still challenging. Meanwhile, the catalytic effect of metal ions selection and ratio optimization in MOFs for enhanced chemodynamic therapy (CDT) is relatively unexplored. Herein, a series of MnFe‐based MOFs with pH/glutathione (GSH)‐sensitivity are synthesized and then combined with gold nanoparticles (Au NPs) and cisplatin prodrugs (DSCP) as a cascade nanoreactor (SMnFeCGH) for chemo‐chemodynamic‐starvation synergistic therapy. H+ and GSH can specifically activate the optimal SMnFeCGH nanoparticles in cancer cells to release Mn2+/4+/Fe2+/3+, Au NPs, and DSCP rapidly. The optimal ratio of Mn/Fe shows excellent H2O2 decomposition efficiency for accelerating CDT. Au NPs can cut off the energy supply to cancer cells for starvation therapy and strengthen CDT by providing large amounts of H2O2. Then H2O2 is catalyzed by Mn2+/Fe2+ to generate highly toxic •OH with the depletion of GSH. Meanwhile, the reduced DSCP accelerates cancer cell regression for chemotherapy. The ultrasensitivity cascade nanoreactor can enhance the anticancer therapeutic effect by combining chemotherapy, CDT, and starvation therapy.
Synergistic Enhancement of Photocatalytic CO2 Reduction by Built‐in Electric Field/Piezoelectric Effect and Surface Plasmon Resonance via PVDF/CdS/Ag Heterostructure
Authors: Wei Zijun , Ji Tuo , Zhou Xuemei , Guo Jiawei , Yu Xin , Liu Hong , Wang Jingang 
Published: August 2023

AbstractPhotocatalytic reduction of CO2 using solar energy is an effective means to achieve carbon neutrality. However, the photocatalytic efficiency still requires improvements. In this study, polyvinylidene fluoride (PVDF) ferroelectric/piezoelectric nanofiber membranes are prepared by electrospinning. Cadmium sulfide (CdS) nanosheets are assembled in situ on the surface of PVDF based on coordination between F− and Cd2+, and then Ag nanoparticles are deposited on CdS. Because of the synergistic effect between localized surface plasmon resonance of Ag nanoparticles and the built‐in electric field of PVDF, the CO2 photocatalytic reduction efficiency using PVDF/CdS/Ag under visible light irradiation is significantly higher than that of any combination of CdS, CdS/Ag, or PVDF/CdS. Under micro‐vibration to simulate air flow, the CO2 reduction efficiency of PVDF/CdS/Ag is three times higher than that under static conditions, reaching 240.4 µmol g−1 h−1. The piezoelectric effect caused by micro‐vibrations helps prevent the built‐in electric field from becoming saturated with carriers and provides a continuous driving force for carrier separation.
Regulating the Active Sites of Cs2AgBiCl6 by Doping for Efficient Coupling of Photocatalytic CO2 Reduction and Benzyl Alcohol Oxidation
Authors: Chen Zhihao , Shahid Malik Zeeshan , Jiang Xinyan , Zhang Meng , Pan Danrui , Xu Hongpeng , Jiang Guocan , Wang Jin , Li Zhengquan 
Published: September 2023

AbstractHalide perovskites exhibit outstanding optoelectronic properties, which make them an ideal choice for photocatalytic CO2 reduction and benzyl alcohol (BA) oxidation. Nevertheless, the simultaneous realization of the above redox coupling reactions on halide perovskites remains a great challenge, as it requires distinct catalytic sites for different target reactions. Herein, the catalytic sites of Cs2AgBiCl6 (CABC) are regulated by doping Fe for efficient coupling of photocatalytic CO2 reduction and BA oxidation. The Fe‐doped CABC (Fe: CABC) exhibits an enhanced visible‐light response and effective charge separation. Experimental results and theoretical calculations reveal a synergistic interplay between Bi and Fe sites, where the Bi and Fe sites have lower activation energies toward CO2 reduction and BA oxidation. Further investigations demonstrate that electrons and holes prefer to accumulate at the Bi site and Fe site under light irradiation, respectively, which creates favorable conditions for facilitating CO2 reduction and BA oxidation. The resultant Fe: CABC achieves a high photocatalytic performance toward CO (18.5 µmol g−1 h−1) and BD (1.1 mmol g−1 h−1) generation, which surpasses most of the state‐of‐the‐art halide photocatalysts. This work demonstrates a facile strategy for regulating the catalytic site for redox coupling reactions, which will pave a new way for designing halide perovskites for photocatalysis.
LOGOSOFIA: A platform for deliberative co‐construction of intersubjective consensual realities
Authors: Diedrich Jeff , Christakis Alexander , Kakoulaki Maria 
Published: September 2023

AbstractIn this paper, we revisit lessons learned regarding the process of Structured Dialogic Design in the arena during the past 50 years. Thirteen Lessons are presented with the intent of helping stakeholders design a strategy for escaping the labyrinth (vicious cycle) produced by the strong interactions among three issues: (1) the critical role of inclusive deliberative dialogue; (2) the dependency of inclusive deliberative dialogue on the application of a systemic methodology for supporting its authentic implementation; and (3) the commitment by organizations to inclusive deliberative dialogue. This paper will also discuss the development and deployment of Logosifa, the latest software platform to support the process and the enhancements (including improved metrics and a facilitator dashboard) informed by the lessons learned.
Chemical prestressing of concrete structures; state of the art review
Authors: Dhahir Mohammed K. , Marx Steffen , Zdanowicz Katarzyna 
Published: September 2023

AbstractChemical prestressing was developed during the 1960s; however, and due to technical difficulties at that time, the technology was not considered as an alternative to conventional prestressing; instead, it was only used as a shrinkage compensating method. Still, recent development in concrete technology encouraged several researchers to revisit this technology, where significant achievements were made. This paper aims to present a state‐of‐the‐art review about the recent development in the chemical prestressing technology. This includes reviewing existing field applications, existing types of expansive additives, influence of different expansive additives, influence of curing methods, mix proportioning, mechanical properties, and structural behavior. Furthermore, a thorough discussion was performed and suggestions were made for future researchers to help further contribute to the development of this prestressing technology. It was concluded that although the chemical prestressing technology seems very promising, more research is required before using it in practical applications.
Understanding Queer Filipino University Teachers' Queering Efforts in the English Classroom
Authors: Tarrayo Veronico N. , Potestades Rafaella R. 
Published: August 2023

AbstractEfforts to promote gender equality/equity in education have received much focus in recent decades. The area of English language teaching (ELT) has contributed to this development by emphasizing gender concerns. However, the views of LGBTQIA+ (lesbian, gay, bisexual, transgender, queer, intersex, asexual, and other genders) educators are often undermined in initiatives to engender an inclusive English classroom. Anchored in the notion of queer inquiry, the present study adds to this evolving discussion by focusing on the beliefs of queer Filipino university teachers about queering ELT. Using a qualitative survey of 19 English language teachers from different Philippine universities, the study explores the factors influencing LGBTQIA+ Filipino university teachers' efforts in queering ELT. The facilitating factors include legitimating (i.e., a positive school atmosphere and academic freedom) and favoring aspects (i.e., confidence in one's gender and sexuality literacy and students' acceptance of queer perspectives). On the other hand, the potential impediments cover censoring (i.e., the conservative ideology of relevant key players) and delegitimating factors (i.e., teachers' limited power and capacity to tackle queer perspectives, and lack of school support and sustainability). The findings may have implications in relevant educational situations where the concept of diversity in ELT is explored and promoted.