bluuebunny/crossref_metadata_2025 huggingface dataset:
Application of Soft Computing, Statistical and Multi-Criteria Decision-Making Methods to Develop a Predictive Equation for Prediction of Flyrock Distance in Open-Pit Mining
Authors: Babaeian Mohammad , Sereshki Farhang , Ataei Mohammad , Nehring Micah , Mohammadi Sadjad
Published: May 2023

Blasting operations in open-pit mines generally have various management strategies relating to flyrock. There are empirical models for calculating the flyrock distance, but due to the complexity and uncertainty of rock properties and their interactions with blasting properties, there are still no models that can predict the flyrock distance that may be applicable across mining operations in general. In this regard, the Jajarm bauxite mine complex was used as a case study. The purpose of this study was to develop and evaluate different methods that can predict flyrock distance. For this purpose, soft computing models were developed using generalized regression neural network (GRNN), gene expression programming (GEP) and genetic-algorithm-based GRNN (GA-GRNN) methods. To obtain statistical models, multivariable regression was applied in the form of linear and nonlinear equations. A flyrock index was introduced using a classification system developed by incorporating fuzzy decision-making trial and evaluation methods (fuzzy DEMATEL). In order to achieve this goal, the data of 118 blasts in eight mines of the Jajarm bauxite complex were collected and used. Following this, four performance benchmarks were applied: the coefficient of determination (R2), variance accounted for (VAF), root-mean-square error (RMSE) and mean absolute percentage error (MAPE). The performance of the models was evaluated, and they were compared with each other as well as with the most common previous empirical models. The obtained results indicate that the GA-GRNN model has a higher performance in predicting the flyrock distance in actual cases compared to the other models. At first, data on factors that were the main cause of flyrock (and had a direct impact on it) were collected and classified from different blasts. Then, using the collected data, 19 different combinations were established, which can be used to provide the appropriate predictive equation. The purpose of this work is to more accurately predict flyrock and prevent heavy damage to buildings and mining machines across the mining complex.
MicroRNA Regulation in Infectious Diseases and Its Potential as a Biosensor in Future Aquaculture Industry: A Review
Authors: SiouNing Aileen See , Seong Tang Swee , Kondo Hidehiro , Bhassu Subha
Published: May 2023

An infectious disease is the most apprehensive problem in aquaculture as it can lead to high mortality in aquatic organisms and massive economic loss. Even though significant progress has been accomplished in therapeutic, prevention, and diagnostic using several potential technologies, more robust inventions and breakthroughs should be achieved to control the spread of infectious diseases. MicroRNA (miRNA) is an endogenous small non-coding RNA that post-transcriptionally regulates the protein-coding genes. It involves various biological regulatory mechanisms in organisms such as cell differentiation, proliferation, immune responses, development, apoptosis, and others. Furthermore, an miRNA also acts as a mediator to either regulate host responses or enhance the replication of diseases during infection. Therefore, the emergence of miRNAs could be potential candidates for the establishment of diagnostic tools for numerous infectious diseases. Interestingly, studies have revealed that miRNAs can be used as biomarkers and biosensors to detect diseases, and can also be used to design vaccines to attenuate pathogens. This review provides an overview of miRNA biogenesis and specifically focuses on its regulation during infection in aquatic organisms, especially on the host immune responses and how miRNAs enhance the replication of pathogens in the organism. In addition to that, we explored the potential applications, including diagnostic methods and treatments, that can be employed in the aquaculture industry.
Pro-Apoptotic Activity and Cell Cycle Arrest of Caulerpa sertularioides against SKLU-1 Cancer Cell in 2D and 3D Cultures
Authors: Agena Rosette , Cortés-Sánchez Alejandro De Jesús , Hernández-Sánchez Humberto , Álvarez-Salas Luis Marat , Martínez-Rodríguez Oswaldo Pablo , García Víctor Hugo Rosales , Jaramillo Flores María Eugenia
Published: May 2023

Cancer is a disease with the highest mortality and morbidity rate worldwide. First-line drugs induce several side effects that drastically reduce the quality of life of people with this disease. Finding molecules to prevent it or generate less aggressiveness or no side effects is significant to counteract this problem. Therefore, this work searched for bioactive compounds of marine macroalgae as an alternative treatment. An 80% ethanol extract of dried Caulerpa sertularioides (CSE) was analyzed by HPLS-MS to identify the chemical components. CSE was utilized through a comparative 2D versus 3D culture model. Cisplatin (Cis) was used as a standard drug. The effects on cell viability, apoptosis, cell cycle, and tumor invasion were evaluated. The IC50 of CSE for the 2D model was 80.28 μg/mL versus 530 μg/mL for the 3D model after 24 h of treatment exposure. These results confirmed that the 3D model is more resistant to treatments and complex than the 2D model. CSE generated a loss of mitochondrial membrane potential, induced apoptosis by extrinsic and intrinsic pathways, upregulated caspases-3 and -7, and significantly decreased tumor invasion of a 3D SKLU-1 lung adenocarcinoma cell line. CSE generates biochemical and morphological changes in the plasma membrane and causes cell cycle arrest at the S and G2/M phases. These findings conclude that C. sertularioides is a potential candidate for alternative treatment against lung cancer. This work reinforced the use of complex models for drug screening and suggested using CSE’s primary component, caulerpin, to determine its effect and mechanism of action on SKLU-1 in the future. A multi-approach with molecular and histological analysis and combination with first-line drugs must be included.
A General Synthesis of Cross-Conjugated Enynones through Pd Catalyzed Sonogashira Coupling with Triazine Esters
Authors: Lin Dezhi , Liu Yunfang , Yang Hongyu , Zhang Xiao , Sun Huaming , Jian Yajun , Zhang Weiqiang , Yang Jianming , Gao Ziwei
Published: May 2023

The palladium-catalyzed Sonogashira coupling of α, β-unsaturated acid derivatives offers a diversity-oriented synthetic strategy for cross-conjugated enynones. However, the susceptibility of the unsaturated C-C bonds adjacent to the carbonyl group toward Pd catalysts makes the direct conversion of α, β-unsaturated derivatives as acyl electrophiles to cross-conjugated ketones rare. This work presents a highly selective C-O activation approach to prepare cross-conjugated enynones using α, β-unsaturated triazine esters as acyl electrophiles. Under base and phosphine ligand-free conditions, NHC-Pd(II)-Allyl precatalyst alone catalyzed the cross-coupling of α, β-unsaturated triazine esters with terminal alkynes efficiently, yielding 31 cross-conjugated enynones with diverse functional groups. This method demonstrates the potential of triazine-mediated C-O activation for preparing highly functionalized ketones.
Fe-Incorporated Nickel-Based Bimetallic Metal–Organic Frameworks for Enhanced Electrochemical Oxygen Evolution
Authors: Wang Dan , Le Fuhe , Lv Jing , Yang Xue , Chen Xianhao , Yao Haibin , Jia Wei
Published: May 2023

Developing cost-effective and high-efficiency catalysts for electrocatalytic oxygen evolution reaction (OER) is crucial for energy conversions. Herein, a series of bimetallic NiFe metal–organic frameworks (NiFe-BDC) were prepared by a simple solvothermal method for alkaline OER. The synergistic effect between Ni and Fe as well as the large specific surface area lead to a high exposure of Ni active sites during the OER. The optimized NiFe-BDC-0.5 exhibits superior OER performances with a small overpotential of 256 mV at a current density of 10 mA cm−2 and a low Tafel slope of 45.4 mV dec−1, which outperforms commercial RuO2 and most of the reported MOF-based catalysts reported in the literature. This work provides a new insight into the design of bimetallic MOFs in the applications of electrolysis.
The Corey-Seebach Reagent in the 21st Century: A Review
Authors: Haroon Muhammad , Zahoor Ameer Fawad , Ahmad Sajjad , Mansha Asim , Irfan Muhammad , Mushtaq Aqsa , Akhtar Rabia , Irfan Ali , Kotwica-Mojzych Katarzyna , Mojzych Mariusz
Published: May 2023

The Corey-Seebach reagent plays an important role in organic synthesis because of its broad synthetic applications. The Corey-Seebach reagent is formed by the reaction of an aldehyde or a ketone with 1,3-propane-dithiol under acidic conditions, followed by deprotonation with n-butyllithium. A large variety of natural products (alkaloids, terpenoids, and polyketides) can be accessed successfully by utilizing this reagent. This review article focuses on the recent contributions (post-2006) of the Corey-Seebach reagent towards the total synthesis of natural products such as alkaloids (lycoplanine A, diterpenoid alkaloids, etc.), terpenoids (bisnorditerpene, totarol, etc.), polyketide (ambruticin J, biakamides, etc.), and heterocycles such as rodocaine and substituted pyridines, as well and their applications towards important organic synthesis.
On the Use of Deuterated Organic Solvents without TMS to Report 1H/13C NMR Spectral Data of Organic Compounds: Current State of the Method, Its Pitfalls and Benefits, and Related Issues
Authors: Nazarski Ryszard B.
Published: May 2023

The quite popular, simple but imperfect method of referencing NMR spectra to residual 1H and 13C signals of TMS-free deuterated organic solvents (referred to as Method A) is critically discussed for six commonly used NMR solvents with respect to their δH and δC values that exist in the literature. Taking into account the most reliable data, it was possible to recommend ‘best’ δX values for such secondary internal standards. The position of these reference points on the δ scale strongly depends on the concentration and type of analyte under study and the solvent medium used. For some solvents, chemically induced shifts (CISs) of residual 1H lines were considered, also taking into account the formation of 1:1 molecular complexes (for CDCl3). Typical potential errors that can occur as a result of improper application of Method A are considered in detail. An overview of all found δX values adopted by users of this method revealed a discrepancy of up to 1.9 ppm in δC reported for CDCl3, most likely caused by the CIS mentioned above. The drawbacks of Method A are discussed in relation to the classical use of an internal standard (Method B), two ‘instrumental’ schemes in which Method A is often implicitly applied, that is, the default Method C using 2H lock frequencies and Method D based on Ξ values, recommended by the IUPAC but only occasionally used for 1H/13C spectra, and external referencing (Method E). Analysis of current needs and opportunities for NMR spectrometers led to the conclusion that, for the most accurate application of Method A, it is necessary to (a) use dilute solutions in a single NMR solvent and (b) to report δX data applied for the reference 1H/13C signals to the nearest 0.001/0.01 ppm to ensure the precise characterization of new synthesized or isolated organic systems, especially those with complex or unexpected structures. However, the use of TMS in Method B is strongly recommended in all such cases.
Highly Luminescent Europium(III) Complexes in Solution and PMMA-Doped Films for Bright Red Electroluminescent Devices
Authors: Ahmed Zubair , Carvalho Rafael dos Santos , dos Santos Aline Magalhães , Gambassi Francesca , Bandini Elisa , Marvelli Lorenza , Maini Lucia , Barbieri Andrea , Cremona Marco
Published: May 2023

This paper reports the synthesis, structure, photophysical, and optoelectronic properties of five eight-coordinate Europium(III) ternary complexes, namely, [Eu(hth)3(L)2], bearing 4,4,5,5,6,6,6-heptafluoro-1-(2-thienyl)-1,3-hexanedione (hth) as a sensitizer and L = H2O (1), dpso (diphenyl sulphoxide, 2), dpsoCH3 (4,4′-dimethyl diphenyl sulfoxide, 3), dpsoCl (bis(4-chlorophenyl)sulphoxide, 4), and tppo (triphenylphosphine oxide, 5) as co-ligands. The NMR and the crystal structure analysis confirmed the eight-coordinate structures of the complexes in solution and in a solid state. Upon UV-excitation on the absorption band of the β-diketonate ligand hth, all complexes showed the characteristic bright red luminescence of the Europium ion. The tppo derivative (5) displayed the highest quantum yield (up to 66%). As a result, an organic light-emitting device, OLED, was fabricated with a multi-layered structure—ITO/MoO3/mCP/SF3PO:[complex 5] (10%)/TPBi:[complex 5] (10%)/TmPyPB/LiF/Al—using complex 5 as the emitting component.
Electroactive Microorganisms in Advanced Energy Technologies
Authors: Zhou Xingchen , Zhang Xianzheng , Peng Yujie , Douka Abdoulkader Ibro , You Feng , Yao Junlong , Jiang Xueliang , Hu Ruofei , Yang Huan
Published: May 2023

Large-scale production of green and pollution-free materials is crucial for deploying sustainable clean energy. Currently, the fabrication of traditional energy materials involves complex technological conditions and high costs, which significantly limits their broad application in the industry. Microorganisms involved in energy production have the advantages of inexpensive production and safe process and can minimize the problem of chemical reagents in environmental pollution. This paper reviews the mechanisms of electron transport, redox, metabolism, structure, and composition of electroactive microorganisms in synthesizing energy materials. It then discusses and summarizes the applications of microbial energy materials in electrocatalytic systems, sensors, and power generation devices. Lastly, the research progress and existing challenges for electroactive microorganisms in the energy and environment sectors described herein provide a theoretical basis for exploring the future application of electroactive microorganisms in energy materials.
Phenolic-Rich Extracts from Circular Economy: Chemical Profile and Activity against Filamentous Fungi and Dermatophytes
Authors: Lombardi Andrea , Campo Margherita , Vignolini Pamela , Papalini Marco , Pizzetti Mirco , Bernini Roberta
Published: May 2023

Fungal infections represent a relevant issue in agri-food and biomedical fields because they could compromise quality of food and humans’ health. Natural extracts represent a safe alternative to synthetic fungicides and in the green chemistry and circular economy scenario, agro-industrial wastes and by-products offer an eco-friendly source of bioactive natural compounds. In this paper, phenolic-rich extracts from Olea europaea L. de-oiled pomace, Castanea sativa Mill. wood, Punica granatum L. peel, and Vitis vinifera L. pomace and seeds were characterized by HPLC-MS-DAD analysis. Finally, these extracts were tested as antimicrobial agents against pathogenic filamentous fungi and dermatophytes such as Aspergillus brasiliensis, Alternaria sp., Rhizopus stolonifer, and Trichophyton interdigitale. The experimental results evidenced that all extracts exhibited a significant growth inhibition for Trichophyton interdigitale. Punica granatum L., Castanea sativa Mill., and Vitis vinifera L. extracts showed a high activity against Alternaria sp. and Rhizopus stolonifer. These data are promising for the potential applications of some of these extracts as antifungal agents in the food and biomedical fields.
The Structure of Maltooctaose-Bound Escherichia coli Branching Enzyme Suggests a Mechanism for Donor Chain Specificity
Authors: Fawaz Remie , Bingham Courtney , Nayebi Hadi , Chiou Janice , Gilbert Lindsey , Park Sung Hoon , Geiger James H.
Published: May 2023

Glycogen is the primary storage polysaccharide in bacteria and animals. It is a glucose polymer linked by α-1,4 glucose linkages and branched via α-1,6-linkages, with the latter reaction catalyzed by branching enzymes. Both the length and dispensation of these branches are critical in defining the structure, density, and relative bioavailability of the storage polysaccharide. Key to this is the specificity of branching enzymes because they define branch length. Herein, we report the crystal structure of the maltooctaose-bound branching enzyme from the enterobacteria E. coli. The structure identifies three new malto-oligosaccharide binding sites and confirms oligosaccharide binding in seven others, bringing the total number of oligosaccharide binding sites to twelve. In addition, the structure shows distinctly different binding in previously identified site I, with a substantially longer glucan chain ordered in the binding site. Using the donor oligosaccharide chain-bound Cyanothece branching enzyme structure as a guide, binding site I was identified as the likely binding surface for the extended donor chains that the E. coli branching enzyme is known to transfer. Furthermore, the structure suggests that analogous loops in branching enzymes from a diversity of organisms are responsible for branch chain length specificity. Together, these results suggest a possible mechanism for transfer chain specificity involving some of these surface binding sites.
Natural Bacterial and Fungal Peptides as a Promising Treatment to Defeat Lung Cancer Cells
Authors: Rybczyńska-Tkaczyk Kamila , Grenda Anna , Jakubczyk Anna , Krawczyk Paweł
Published: May 2023

Despite the increasing availability of modern treatments, including personalized therapies, there is a strong need to search for new drugs that will be effective in the fight against cancer. The chemotherapeutics currently available to oncologists do not always yield satisfactory outcomes when used in systemic treatments, and patients experience burdensome side effects during their application. In the era of personalized therapies, doctors caring for non-small cell lung cancer (NSCLC) patients have been given a powerful weapon, namely molecularly targeted therapies and immunotherapies. They can be used when genetic variants of the disease qualifying for therapy are diagnosed. These therapies have contributed to the extension of the overall survival time in patients. Nevertheless, effective treatment may be hindered in the case of clonal selection of tumor cells with acquired resistance mutations. The state-of-the-art therapy currently used in NSCLC patients is immunotherapy targeting the immune checkpoints. Although it is effective, some patients have been observed to develop resistance to immunotherapy, but its cause is still unknown. Personalized therapies extend the lifespan and time to cancer progression in patients, but only those with a confirmed marker qualifying for the treatment (gene mutations/rearrangements or PD-L1 expression on tumor cells) can benefit from these therapies. They also cause less burdensome side effects than chemotherapy. The article is focused on compounds that can be used in oncology and produce as few side effects as possible. The search for compounds of natural origin, e.g., plants, bacteria, or fungi, exhibiting anticancer properties seems to be a good solution. This article is a literature review of research on compounds of natural origin that can potentially be used as part of NSCLC therapies.
Molecular and Electronic Structures of Macrocyclic Compounds Formed at Template Synthesis in the M(II)—Thiocarbohydrazide—Diacetyl Triple Systems: A Quantum-Chemical Analysis by DFT Methods
Authors: Mikhailov Oleg V. , Chachkov Denis V.
Published: May 2023

Using density functional theory (DFT) B3PW91/TZVP, M06/TZVP, and OPBE/TZVP chemistry models and the Gaussian09 program, a quantum-chemical calculation of geometric and thermodynamic parameters of Ni(II), Cu(II), and Zn(II) macrotetracyclic chelates, with (NNNN)-coordination of ligand donor centers arising during template synthesis between the indicated ions of 3d elements, thiocarbohydrazide H2N–HN–C(=S)–NH–NH2 and diacetyl Me–C(=O)–C(=O)–Me, in gelatin-immobilized matrix implants was performed. The key bond lengths and bond angles in these coordination compounds are provided, and it is noted that in all these complexes the MN4 chelate sites, the grouping of N4 atoms bonded to the M atom, and the five-membered and six-membered metal chelate rings are practically coplanar. NBO analysis of these compounds was carried out, on the basis of which it was shown that all these complexes, in full accordance with theoretical expectations, are low-spin complexes. The standard thermodynamic characteristics of the template reactions for the formation of the above complexes are also presented. Good agreement between the data obtained using the above DFT levels is noted.
Apiaceae Medicinal Plants in China: A Review of Traditional Uses, Phytochemistry, Bolting and Flowering (BF), and BF Control Methods
Authors: Li Meiling , Li Min , Wang Li , Li Mengfei , Wei Jianhe
Published: May 2023

Apiaceae plants have been widely used in traditional Chinese medicine (TCM) for the removing dampness, relieving superficies, and dispelling cold, etc. In order to exploit potential applications as well as improve the yield and quality of Apiaceae medicinal plants (AMPs), the traditional use, modern pharmacological use, phytochemistry, effect of bolting and flowering (BF), and approaches for controlling BF were summarized. Currently, about 228 AMPs have been recorded as TCMs, with 6 medicinal parts, 79 traditional uses, 62 modern pharmacological uses, and 5 main kinds of metabolites. Three different degrees (i.e., significantly affected, affected to some extent, and not significantly affected) could be classed based on the yield and quality. Although the BF of some plants (e.g., Angelica sinensis) could be effectively controlled by standard cultivation techniques, the mechanism of BF has not yet been systemically revealed. This review will provide useful references for the reasonable exploration and high-quality production of AMPs.
Dynamic Stability of Volatile Organic Compounds in Respiratory Air in Schizophrenic Patients and Its Potential Predicting Efficacy of TAAR Agonists
Authors: Held Anna , Henning Dariush , Jiang Carina , Hoeschen Christoph , Frodl Thomas
Published: May 2023

Objectives: Volatile organic compounds (VOCs) in the breathing air were found to be altered in schizophrenia patients compared to healthy participants. The aim of this study was to confirm these findings and to examine for the first time whether these VOCs are stable or change in concentration during the early treatment course. Moreover, it was investigated whether there is a correlation of the VOCs with the existing psychopathology of schizophrenia patients, i.e., whether the concentration of masses detected in the breath gas changes when the psychopathology of the participants changes. Methods: The breath of a total of 22 patients with schizophrenia disorder was examined regarding the concentration of VOCs using proton transfer reaction mass spectrometry. The measurements were carried out at baseline and after two weeks at three different time points, the first time immediately after waking up in the morning, after 30 min, and then after 60 min. Furthermore, 22 healthy participants were investigated once as a control group. Results: Using bootstrap mixed model analyses, significant concentration differences were found between schizophrenia patients and healthy control participants (m/z 19, 33, 42, 59, 60, 69, 74, 89, and 93). Moreover, concentration differences were detected between the sexes for masses m/z 42, 45, 57, 69, and 91. Mass m/z 67 and 95 showed significant temporal changes with decreasing concentration during awakening. Significant temporal change over two weeks of treatment could not be detected for any mass. Masses m/z 61, 71, 73, and 79 showed a significant relationship to the respective olanzapine equivalents. The length of hospital stay showed no significant relationship to the masses studied. Conclusion: Breath gas analysis is an easy-to-use method to detect differences in VOCs in the breath of schizophrenia patients with high temporal stability. m/z 60 corresponding to trimethylamine might be of potential interest because of its natural affinity to TAAR receptors, currently a novel therapeutic target under investigation. Overall, breath signatures seemed to stable over time in patients with schizophrenia. In the future, the development of a biomarker could potentially have an impact on the early detection of the disease, treatment, and, thus, patient outcome.
Two New Aluminoborates with 3D Porous-Layered Frameworks
Authors: Wang Chen , Chen Juan , Chen Chong-An , Wang Zhen-Wen , Yang Guo-Yu
Published: May 2023

Two new aluminoborates, NaKCs[AlB7O13(OH)]·H2O (1) and K4Na5[AlB7O13(OH)]3·5H2O (2), have been hydro(solvo)thermally made with mixed alkali metal cationic templates. Both 1 and 2 crystallize in the monoclinic space group P21/n and contain similar units of [B7O13(OH)]6− cluster and AlO4 tetrahedra. The [B7O13(OH)]6− cluster is composed of three classical B3O3 rings by vertex sharing, of which two of them connect with AlO4 tetrahedra to constitute monolayers, and one provides an O atom as a bridging unit to link two oppositely orientated monolayers by Al-O bonds to form 3D porous-layered frameworks with 8-MR channels. UV-Vis diffuse reflectance spectra indicate that both 1 and 2 exhibit short deep-UV cutoff edges below 190 nm, revealing that they have potential applications in deep-UV regions.
Peroxymonosulfate Activation by Facile Fabrication of α-MnO2 for Rhodamine B Degradation: Reaction Kinetics and Mechanism
Authors: Li Juexiu , Shi Qixu , Sun Maiqi , Liu Jinming , Zhao Rui , Chen Jianjing , Wang Xiangfei , Liu Yue , Gong Weijin , Liu Panpan , Chen Kongyao
Published: May 2023

The persulfate-based advanced oxidation process has been an effective method for refractory organic pollutants’ degradation in aqueous phase. Herein, α-MnO2 with nanowire morphology was facially fabricated via a one-step hydrothermal method and successfully activated peroxymonosulfate (PMS) for Rhodamine B (RhB) degradation. Influencing factors, including the hydrothermal parameter, PMS concentration, α-MnO2 dosage, RhB concentration, initial pH, and anions, were systematically investigated. The corresponding reaction kinetics were further fitted by the pseudo-first-order kinetic. The RhB degradation mechanism via α-MnO2 activating PMS was proposed according to a series of quenching experiments and the UV-vis scanning spectrum. Results showed that α-MnO2 could effectively activate PMS to degrade RhB and has good repeatability. The catalytic RhB degradation reaction was accelerated by increasing the catalyst dosage and the PMS concentration. The effective RhB degradation performance can be attributed to the high content of surface hydroxyl groups and the greater reducibility of α-MnO2, and the contribution of different ROS (reactive oxygen species) was 1O2 > O2·− > SO4·− > ·OH.
Ligand-Based Virtual Screening, Molecular Docking, and Molecular Dynamic Simulations of New β-Estrogen Receptor Activators with Potential for Pharmacological Obesity Treatment
Authors: Méndez-Álvarez Domingo , Torres-Rojas Maria F. , Lara-Ramirez Edgar E. , Marchat Laurence A. , Rivera Gildardo
Published: May 2023

Obesity is a pandemic and a serious health problem in developed and undeveloped countries. Activation of estrogen receptor beta (ERβ) has been shown to promote weight loss without modifying caloric intake, making it an attractive target for developing new drugs against obesity. This work aimed to predict new small molecules as potential ERβ activators. A ligand-based virtual screening of the ZINC15, PubChem, and Molport databases by substructure and similarity was carried out using the three-dimensional organization of known ligands as a reference. A molecular docking screening of FDA-approved drugs was also conducted as a repositioning strategy. Finally, selected compounds were evaluated by molecular dynamic simulations. Compounds 1 (−24.27 ± 0.34 kcal/mol), 2 (−23.33 ± 0.3 kcal/mol), and 6 (−29.55 ± 0.51 kcal/mol) showed the best stability on the active site in complex with ERβ with an RMSD < 3.3 Å. RMSF analysis showed that these compounds do not affect the fluctuation of the Cα of ERβ nor the compactness according to the radius of gyration. Finally, an in silico evaluation of ADMET showed they are safe molecules. These results suggest that new ERβ ligands could be promising molecules for obesity control.
Biosensors with Metal Ion–Phosphate Chelation Interaction for Molecular Recognition
Authors: Ma Xiaohua , Hao Yuanqiang , Dong Xiaoxiao , Xia Ning
Published: May 2023

Biosensors show promising prospects in the assays of various targets due to their advantages of high sensitivity, good selectivity and rapid response. Molecular recognition is a key event of biosensors, which usually involves the interaction of antigen–antibody, aptamer–target, lectin–sugar, boronic acid–diol, metal chelation and DNA hybridization. Metal ions or complexes can specifically recognize phosphate groups in peptides or proteins, obviating the use of biorecognition elements. In this review, we summarized the design and applications of biosensors with metal ion–phosphate chelation interaction for molecular recognition. The sensing techniques include electrochemistry, fluorescence, colorimetry and so on.
A Mechanism Study of Redox Reactions of the Ruthenium-oxo-polypyridyl Complex
Authors: Chen Bao-Long , Yan Sheng-Yi , Zhu Xiao-Qing
Published: May 2023

Over the years, RuIV(bpy)2(py)(O)2+([RuIVO]2+) has garnered considerable interest owing to its extensive use as a polypyridine mono-oxygen complex. However, as the active-site Ru=O bond changes during the oxidation process, [RuIVO]2+ can be used to simulate the reactions of various high-priced metallic oxides. In order to elucidate the hydrogen element transfer process between the Ruthenium-oxo-polypyridyl complex and organic hydride donor, the current study reports on the synthesis of [RuIVO]2+, a polypyridine mono-oxygen complex, in addition to 1H and 3H (organic hydride compounds) and 1H derivative: 2. Through 1H-NMR analysis and thermodynamics- and kinetics-based assessments, we collected data on [RuIVO]2+ and two organic hydride donors and their corresponding intermediates and established a thermodynamic platform. It was confirmed that a one-step hydride transfer reaction between [RuIVO]2+ and these organic hydride donors occurs, and here, the advantages and nature of the new mechanism approach are revealed. Accordingly, these findings can considerably contribute to the better application of the compound in theoretical research and organic synthesis.
The Key Role of Non-Local Screening in the Environment-Insensitive Exciton Fine Structures of Transition-Metal Dichalcogenide Monolayers
Authors: Li Wei-Hua , Lin Jhen-Dong , Lo Ping-Yuan , Peng Guan-Hao , Hei Ching-Yu , Chen Shao-Yu , Cheng Shun-Jen
Published: May 2023

In this work, we present a comprehensive theoretical and computational investigation of exciton fine structures of WSe2-monolayers, one of the best-known two-dimensional (2D) transition-metal dichalcogenides (TMDs), in various dielectric-layered environments by solving the first-principles-based Bethe–Salpeter equation. While the physical and electronic properties of atomically thin nanomaterials are normally sensitive to the variation of the surrounding environment, our studies reveal that the influence of the dielectric environment on the exciton fine structures of TMD-MLs is surprisingly limited. We point out that the non-locality of Coulomb screening plays a key role in suppressing the dielectric environment factor and drastically shrinking the fine structure splittings between bright exciton (BX) states and various dark-exciton (DX) states of TMD-MLs. The intriguing non-locality of screening in 2D materials can be manifested by the measurable non-linear correlation between the BX-DX splittings and exciton-binding energies by varying the surrounding dielectric environments. The revealed environment-insensitive exciton fine structures of TMD-ML suggest the robustness of prospective dark-exciton-based optoelectronics against the inevitable variation of the inhomogeneous dielectric environment.
Research Progress on Metal–Organic Frameworks by Advanced Transmission Electron Microscopy
Authors: Zheng Anqi , Yin Kuibo , Pan Rui , Zhu Mingyun , Xiong Yuwei , Sun Litao
Published: May 2023

Metal–organic frameworks (MOFs), composed of metal nodes and inorganic linkers, are promising for a wide range of applications due to their unique periodic frameworks. Understanding structure–activity relationships can facilitate the development of new MOFs. Transmission electron microscopy (TEM) is a powerful technique to characterize the microstructures of MOFs at the atomic scale. In addition, it is possible to directly visualize the microstructural evolution of MOFs in real time under working conditions via in situ TEM setups. Although MOFs are sensitive to high-energy electron beams, much progress has been made due to the development of advanced TEM. In this review, we first introduce the main damage mechanisms for MOFs under electron-beam irradiation and two strategies to minimize these damages: low-dose TEM and cryo-TEM. Then we discuss three typical techniques to analyze the microstructure of MOFs, including three-dimensional electron diffraction, imaging using direct-detection electron-counting cameras, and iDPC-STEM. Groundbreaking milestones and research advances of MOFs structures obtained with these techniques are highlighted. In situ TEM studies are reviewed to provide insights into the dynamics of MOFs induced by various stimuli. Additionally, perspectives are analyzed for promising TEM techniques in the research of MOFs’ structures.
Recent Advances in Porous Carbon Materials as Electrodes for Supercapacitors
Authors: Pan Zhengdao , Yu Sheng , Wang Linfang , Li Chenyu , Meng Fei , Wang Nan , Zhou Shouxin , Xiong Ye , Wang Zhoulu , Wu Yutong , Liu Xiang , Fang Baizeng , Zhang Yi
Published: May 2023

Porous carbon materials have demonstrated exceptional performance in various energy and environment-related applications. Recently, research on supercapacitors has been steadily increasing, and porous carbon materials have emerged as the most significant electrode material for supercapacitors. Nonetheless, the high cost and potential for environmental pollution associated with the preparation process of porous carbon materials remain significant issues. This paper presents an overview of common methods for preparing porous carbon materials, including the carbon-activation method, hard-templating method, soft-templating method, sacrificial-templating method, and self-templating method. Additionally, we also review several emerging methods for the preparation of porous carbon materials, such as copolymer pyrolysis, carbohydrate self-activation, and laser scribing. We then categorise porous carbons based on their pore sizes and the presence or absence of heteroatom doping. Finally, we provide an overview of recent applications of porous carbon materials as electrodes for supercapacitors.
Polyvinyl Alcohol Assisted Iron–Zinc Nanocomposite for Enhanced Optimized Rapid Removal of Malachite Green Dye
Authors: Saad Muhammad , Tahir Hajira , Mustafa Seher , Attala Osama A. , El-Saoud Waleed A. , Attia Kamal A. , Filfilan Wessam M. , Zeb Jahan
Published: May 2023

Eliminating hazardous contaminants is a necessity for maintaining a healthy environment on Earth. This work used a sustainable method to create Iron–Zinc nanocomposites with polyvinyl alcohol assistance. Mentha Piperita (mint leaf) extract was used as a reductant in the green synthesis of bimetallic nanocomposites. Doping with Poly Vinyl Alcohol (PVA) caused a reduction in crystallite size and greater lattice parameters. XRD, FTIR, EDS, and SEM techniques were used to establish their surface morphology and structural characterization. The high-performance nanocomposites were used to remove malachite green (MG) dye using the ultrasonic adsorption technique. Adsorption experiments were designed by central composite design and optimized by response surface methodology. According to this study, 77.87% of the dye was removed at the optimum optimized parameters (10.0 mg L−1 was the concentration of MG dye at a time of 8.0 min, pH 9.0, and 0.02 g of adsorbent amount) with adsorption capacity up to 92.59 mg·g−1. The dye adsorption followed Freundlich’s isotherm model and the pseudo-second-order kinetic model. Thermodynamic analysis affirmed the spontaneous nature of adsorption due to negative ΔGo values. As a result, the suggested approach offers a framework for creating an effective and affordable technique to remove the dye from a simulated wastewater system for environmental conservation.
Biosensors Based on Inorganic Composite Fluorescent Hydrogels
Authors: Sokolov Pavel , Samokhvalov Pavel , Sukhanova Alyona , Nabiev Igor
Published: May 2023

Fluorescent hydrogels are promising candidate materials for portable biosensors to be used in point-of-care diagnosis because (1) they have a greater capacity for binding organic molecules than immunochromatographic test systems, determined by the immobilization of affinity labels within the three-dimensional hydrogel structure; (2) fluorescent detection is more sensitive than the colorimetric detection of gold nanoparticles or stained latex microparticles; (3) the properties of the gel matrix can be finely tuned for better compatibility and detection of different analytes; and (4) hydrogel biosensors can be made to be reusable and suitable for studying dynamic processes in real time. Water-soluble fluorescent nanocrystals are widely used for in vitro and in vivo biological imaging due to their unique optical properties, and hydrogels based on these allow the preservation of these properties in bulk composite macrostructures. Here we review the techniques for obtaining analyte-sensitive fluorescent hydrogels based on nanocrystals, the main methods used for detecting the fluorescent signal changes, and the approaches to the formation of inorganic fluorescent hydrogels via sol–gel phase transition using surface ligands of the nanocrystals.
Rapid Production of Carbon Nanotube Film for Bioelectronic Applications
Authors: Aung Hein Htet , Qi Zhiying , Niu Yue , Guo Yao
Published: May 2023

Flexible electronics have enormous potential for applications that are not achievable in standard electronics. In particular, important technological advances have been made in terms of their performance characteristics and potential range of applications, ranging from medical care, packaging, lighting and signage, consumer electronics, and alternative energy. In this study, we develop a novel method for fabricating flexible conductive carbon nanotube (CNT) films on various substrates. The fabricated conductive CNT films exhibited satisfactory conductivity, flexibility, and durability. The conductivity of the conductive CNT film was maintained at the same level of sheet resistance after bending cycles. The fabrication process is dry, solution-free, and convenient for mass production. Scanning electron microscopy revealed that CNTs were uniformly dispersed over the substrate. The prepared conductive CNT film was applied to collect an electrocardiogram (ECG) signal, which showed good performance compared to traditional electrodes. The conductive CNT film determined the long-term stability of the electrodes under bending or other mechanical stresses. The well-demonstrated fabrication process for flexible conductive CNT films has great potential in the field of bioelectronics.
Features of Copper and Gold Nanoparticle Translocation in Petroselinum crispum Segments
Authors: Peshkova Alexandra , Zinicovscaia Inga , Cepoi Liliana , Rudi Ludmila , Chiriac Tatiana , Yushin Nikita , Sohatsky Alexander
Published: May 2023

The application of metal nanoparticles in industry and medicine results in their release into the environment, which can have a negative impact on human health. The effects of gold (AuNPs) and copper (CuNPs) nanoparticles at the concentration range of 1–200 mg/L on parsley (Petroselinum crispum) under conditions of root exposure and their translocation in roots and leaves were investigated in a 10-day experiment. The content of copper and gold in soil and plant segments was determined using ICP-OES and ICP-MS techniques, while the morphology of nanoparticles was analyzed using transmission electron microscopy. Differences in the nanoparticle uptake and translocation were observed: CuNPs mainly accumulated in soil (4.4–465 mg/kg), while accumulation in the leaves were at the control level. AuNPs mainly accumulated in soil (0.04–108 mg/kg), followed by roots (0.05–45 mg/kg) and leaves (0.16–53 mg/kg). The influence of AuNPs and CuNPs on the biochemical parameters of parsley was on the content of carotenoids, the levels of chlorophyll, and antioxidant activity. Application of CuNPs even at the lowest concentration led to a significant reduction in carotenoids and total chlorophyll content. AuNPs at low concentrations promoted an increase in the content of carotenoids; however, they also significantly reduced it at concentrations higher than 10 mg/L. To our knowledge, this is the first study of the effect of metal nanoparticles on parsley.
The Interplay between Metabolic Syndrome and Religious Fasting in Postmenopausal Women
Authors: Kokkinopoulou Anna , Katsiki Niki , Pagkalos Ioannis , Rodopaios Nikolaos E. , Koulouri Alexandra-Aikaterini , Vasara Eleni , Papadopoulou Sousana K. , Skepastianos Petros , Dermitzakis Emmanouil , Hassapidou Maria , Kafatos Anthony G.
Published: May 2023

Religious fasting that involves abstinence from specific food(s) is part of many religions worldwide and has been gaining attention by the research community during the last years. The study aimed to investigate whether the periodic Christian Orthodox fasting mitigates the changes in body composition, dietary intake, and metabolic syndrome (MetS) in postmenopausal women. One hundred and thirty-four postmenopausal women aged 57.3 ± 6.7 years participated in this study. The Christian Orthodox fasting was followed by 68 postmenopausal women since their childhood, whereas 66 postmenopausal women were non-fasters. Data collection involved anthropometric, biochemical, clinical, and dietary information. Postmenopausal women who fasted according to Christian Orthodox Church recommendations had significantly higher mean fat free mass (45 vs. 44 kg, p = 0.002), hip circumference (104 vs. 99 cm, p = 0.001), and diastolic blood pressure (79 vs. 82 mmHg, p = 0.024). No other differences were found with regards to anthropometric data. Fasters also consumed significantly less fat (78 vs. 91 g, p = 0.006), as well as saturated (19 vs. 23 g, p = 0.015), monounsaturated (41 vs. 47 g, p = 0.018), and polyunsaturated fat (8.5 vs. 10 g, p = 0.023), trans fatty acids (0.5 vs. 2.3 g, p = 0.035), and cholesterol (132 vs. 176 g, p = 0.011). In terms of MetS features, non-fasters had more frequently elevated fasting blood glucose (11.8 vs. 24.2%, p = 0.039) and elevated blood pressure (13.2 vs. 36.4%, p = 0.041) compared with fasters. MetS was more common in non-fasters versus fasters with a marginal level of significance (30.3 vs. 23.5%, p = 0.052). Postmenopausal women who follow the Christian Orthodox fasting regime had lower fat intake, and no other difference in nutrient intake, compared with non-fasters. The latter were more likely to have MetS and some of its components. Overall, periodic abstinence from meat, dairy products, and eggs might play a protective role in postmenopausal women with regard to MetS.
Fat-Soluble Vitamins Deficiency in Pediatric Cholestasis: A Scoping Review
Authors: Degrassi Irene , Leonardi Ilaria , Di Profio Elisabetta , Montanari Chiara , Zuccotti Gianvincenzo , Verduci Elvira
Published: May 2023

Background: This review aims to identify the current indications and gaps in the management of fat-soluble vitamins in pediatric patients with cholestasis. Methods: A comprehensive review of the literature using PubMed, Scopus, Web of Science and Embase was performed. Two authors independently identified the most relevant studies published over the past 20 years up to February 2022, including original papers, narrative reviews, observational studies, clinical trials, systematic reviews and meta-analyses. The literature was screened, and preclinical studies about pathogenetic mechanisms were also included. Keywords searched for each fat-soluble vitamin (A, D, E and K), alone or in combination, were “cholestasis”, “chronic liver disease”, “biliary atresia”, “malnutrition” and “nutritional needs”. Studies published prior to the selected time range were searched manually and, when considered relevant, included within the list of references. Results: Eight hundred twenty-six articles were initially screened. From these, 48 studies were selected. A comparison of the recommended methods of supplementation for fat-soluble vitamins was then carried out. The causes of malabsorption were explained and current methods for defining deficiency and monitoring complications were summarized. Conclusions: According to the literature, children with cholestasis are at a higher risk of fat-soluble vitamin deficiency. Although there are general recommendations, the treatment for vitamin deficiency is not uniformly validated.
The Interplay of Adipokines, Body Composition and Glucose Homeostasis in Pregnant Women with a History of RYGB Operation
Authors: Bellach Luise , Gard Liliana-Imi , Lindner Simon David , Baumgartner-Parzer Sabina , Klimek Peter , Kautzky-Willer Alexandra , Leutner Michael
Published: May 2023

Roux-en-Y gastric bypass operations (RYGB-OP) and pregnancy alter glucose homeostasis and the adipokine profile. This study investigates the relationship between adipokines and glucose metabolism during pregnancy post-RYGB-OP. (1) Methods: This is a post hoc analysis of a prospective cohort study during pregnancy in 25 women with an RYGB-OP (RY), 19 women with obesity (OB), and 19 normal-weight (NW) controls. Bioimpedance analysis (BIA) was used for metabolic characterization. Plasma levels of adiponectin, leptin, fibroblast-growth-factor 21 (FGF21), adipocyte fatty acid binding protein (AFABP), afamin, and secretagogin were obtained. (2) Results: The phase angle (φ) was lower in RY compared to OB and NW. Compared to OB, RY, and NW had lower leptin and AFABP levels, and higher adiponectin levels. φ correlated positively with leptin in RY (R = 0.63, p < 0.05) and negatively with adiponectin in OB and NW (R = −0.69, R = −0.69, p < 0.05). In RY, the Matsuda index correlated positively with FGF21 (R = 0.55, p < 0.05) and negatively with leptin (R = −0.5, p < 0.05). In OB, FGF21 correlated negatively with the disposition index (R = −0.66, p < 0.05). (3) Conclusions: The leptin, adiponectin, and AFABP levels differ between RY, OB, and NW and correlate with glucose metabolism and body composition. Thus, adipokines might influence energy homeostasis and maintenance of cellular health during pregnancy.