bluuebunny/crossref_metadata_2025_split huggingface dataset:
Framework for defining pesticide maximum residue levels in feed: applications to cattle and sheep
Authors: Li Zijian , Fantke Peter 
Published: October 2022

AbstractBACKGROUNDPesticide residues in animal feed can endanger animal health and compromise the safety of livestock products for human consumption. Even though policymakers such as the European Union and the World Health Organization have established maximum residue levels (MRLs) for pesticides in both human food and animal feed, there is no systematic management of pesticides in animal feed that considers the entire supply chain. In response, we propose a framework for defining consistent MRLs for pesticides in animal feed that assesses the impact of defined MRLs on upstream (e.g., MRLs in feed crops) and downstream (e.g., MRLs in livestock products) sectors of the livestock‐product supply chain.RESULTSThe MRLs determined for the selected pesticides in the feed of cattle and sheep as case study animals indicate that lipophilic pesticides tend to have lower MRLs than hydrophilic pesticides, primarily due to the relatively high toxicity and biotransfer factors of lipophilic pesticides. In addition, we observe that, primarily for lipophilic pesticides, upstream and downstream regulations are not aligned in terms of defining MRLs in feed using current MRLs in crops with relevance to feed and foods of animal origin.CONCLUSIONSome of the current pesticide regulations in the livestock‐product supply chain need to be re‐evaluated to ensure that MRLs in the upstream sector (i.e., crops) do not result in unacceptable residues in the downstream sector (i.e., MRLs in livestock products affecting animal and human health). Finally, we provide recommendations for optimizing the derivation of MRLs in feed, including the evaluation of residue fate during feed and food manufacturing processes. © 2022 The Authors. Pest Management Science published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.
Green synthesis of CdWO4 Nanorods with Enhanced Photocatalytic Activity Utilizing Hyphaene Thebaica Fruit
Authors: Mohamed Hamza Elsayed Ahmed , Hilal‐Alnaqbi Ali , Dagher Sawsan , Akhozheya Boshra , Maaza Malik 
Published: October 2022

AbstractCdWO4 as one of the metal tungstate family has recently been identified as a strong photocatalyst for the degradation of organic pollutants. Several methods for the synthesis of different CdWO4 forms have been introduced. All these techniques, however, are either costly or environmentally harmful and create tremendous toxic waste. CdWO4 nanorods (NRs) are synthesized using a simple eco‐friendly method, in which for the first time hyphaene thebaica fruit extract is utilized as a reaction stabilizer, as well as the compounds of the extract serve in functionalizing the CdWO4 NRs surface, water is used as a solvent without elevated temperatures involved. The synthesized NRs’ size, structure, morphology, and optical properties are characterized using TEM, XRD, UV‐visible absorption, and Raman spectroscopy techniques. The results demonstrate the successful synthesis of CdWO4 NRs with an average diameter of 40 nm and length of 100 nm. The CdWO4 NRs have high crystallinity, and exhibit absorption in the UV light region. As well, the photocatalytic activities of the as‐synthesized CdWO4 NRs are investigated under UV irradiation, in which Methylene Blue (MB) is used as a model for an organic pollutant. The degradation efficiency of CdWO4 NRs is shown to be 99 % after 90 minutes. The CdWO4 NRs significantly enhance the absorption of light and increase the rate of degradation of MB and the generation and separation of photoinduced charges (i. e. the exciton lifetime). The CdWO4 NRs showed a high‐level degradation rate of MB, as it is fitted with the first‐order kinetic model, this proves that the CdWO4 NRs can have a great potential for the elimination of organic contaminants, and for the treatment of wastewater as a photocatalyst. Moreover, the as‐synthesized CdWO4 NRs can be used in different environmental applications.
“The Effects of Silver Nanoparticle Shape on Protein Adsorption and Neural Stem Cell Viability”
Authors: Kumarasamy Murali , Tran Ngoc , Patarroyo Javier , Mishra Sushmita , Monopoli Marco , Madarasz Emilia , Puntes Victor 
Published: October 2022

AbstractSilver nanoparticles (AgNPs) are important and widely used as antimicrobials and nanodrug carriers. The increased use of AgNPs in consumer products has raised concerns about nanosafety; for instance, AgNPs may be inhaled and translocated to the brain via olfactory neural stem cells/progenitors. While the biological effects of nanoparticle size have been widely investigated, there are little data on the effects of particle shape on cellular phenotype. Therefore, here we investigated the interactions between AgNP spheres, rods, cubes, and triangles and human plasma proteins as well as their effects on the viability of NE‐4C neural stem cells. Nanoparticles were synthesized by wet chemistry methods and characterized by UV‐vis spectroscopy, dynamic light scattering, zeta potential measurement, transmission electron microscopy, nanoparticle tracking analysis, and differential centrifugal sedimentation. NE‐4C cell viability was assessed using the MTT reduction assay, and the cellular uptake of differently shaped nanoparticles was monitored by electron microscopy. All 50 nm (in at least one dimension) AgNPs exerted toxic effects, with rods and cubes displaying greater toxicity than spheres and triangles. These cellular and physicochemical results indicate that edges on the AgNPs increase toxicity, presumably due to enhanced ion dissolution from the edges.
Hydrodesulfurization over NiMo Catalysts Supported on Yolk‐shell Silica Materials with Controllable Cavity Size
Authors: Yu. Ke , Kong Weimin , Zhao Zhen , Duan Aijun , Kong Lian , Wang Xilong 
Published: October 2022

AbstractNovel yolk‐shell (YS) mesoporous silica materials with different cavity sizes were successfully synthesized. Aluminium was bridged into the yolk‐shell framework of silica by a post synthesis method to improve the acidity of YS, namely Al‐YS. The corresponding NiMo/Al‐YS catalysts were also fabricated and used in the hydrodesulfurization (HDS) reaction of dibenzothiophene (DBT) and 4,6‐dimethyldibenzothiophene (4,6‐DMDBT). The NiMo/Al‐YS catalyst with the cavity size of 154 nm (NiMo/Al‐YS‐154) exhibits the superior conversions of DBT (99.2 %) and 4,6‐DMDBT (96.1 %) at 340 °C, 4.0 MPa, 10 h−1, highest kHDS (13.4×10−4 mol g−1 h−1 for DBT and 8.9 mol g−1 h−1 for 4,6‐DMDBT) and highest TOF for DBT (3.7 h−1) and 4,6‐DMDBT (2.3 h−1) among the investigated catalysts. The appropriate cavity size of NiMo/Al‐YS‐154 catalyst plays the key role in obtaining its superior HDS catalytic performance. Furthermore, the possible reaction networks of DBT and 4, 6‐DMDBT HDS over NiMo/Al‐YS‐x catalysts were also presented.
Identifying Potential p53‐MDM2 Interaction Antagonists: An Integrated Approach of Pharmacophore‐Based Virtual Screening, Interaction Fingerprinting, MD Simulation and DFT Studies
Authors: Sedzro Divine Mensah , Idris Mukhtar Oluwaseun , Durojaye Olanrewaju Ayodeji , Yekeen Abeeb Abiodun , Fadahunsi Adeola Abraham , Alakanse Suleiman Oluwaseun 
Published: October 2022

AbstractThe inactivation of p53 in tumor cells is as a result of the deletion or mutation of the TP3 gene, while the inhibition of its activity is by interaction with overexpressed mouse double minute 2 (MDM2). Small‐molecule inhibitors that target the interaction between p53 and MDM2 are now being pursued as potential therapeutic agents for cancer therapy. To date, many small‐molecule inhibitors of the p53‐MDM2 interaction have been identified which, however, possess toxicity, bioavailability and/or drug resistance limitations. In this study, we directed a ligand‐based pharmacophore modeling protocol towards the search of novel inhibitors of the p53‐MDM2 interaction. Generated pharmacophore features from known and novel inhibitors of the p53‐MDM2 interaction were used in searching the ZINC database for drug‐like molecules. With stringent search parameters set, we generated a ligand library of 7000 ZINC compounds and a sub‐library of 907 compounds from the Selleckchem's “Apoptosis Compound Library”. Upon the docking of both compound libraries to the target receptor, the resulting top 100 binders were subjected to in silico ADMET screening, out of which the top 3 compounds with the most favorable properties (ZINC71932671, ZINC02375540 and ZINC08870467) were selected for further assessment. These 3 hits also displayed favorable interactions with important residues involved in the p53‐MDM2 protein‐protein interaction, while the molecular dynamics simulation study suggest a stable conformation for the protein‐ligand complexes. These three compounds can be used in the development of potential cancer therapeutics that are targeted at restoring the function of p53 by blocking its interaction with MDM2.
α‐Al2O3/Organo‐Modified Silica pH Sensing Film with High Alkali Resistance and Sensitivity
Authors: Zheng Suiting , Peng Jiehui , Xie Xinyuan 
Published: October 2022

AbstractIn order to develop a stable and sensitive layer for optical pH sensors which can be used in a wide pH range with long service life, we prepared an α‐Al2O3/organo‐modified silica pH composite sensing film by a sol‐gel method with thymol blue as the indicator and α‐Al2O3 as the nano‐reinforced filler. The α‐Al2O3 nanoparticles enable the pH sensing film to test solutions in the pH range of 1–12, with good reversibility, sensitivity and excellent resistance to strong acids and bases. Its alkaline resistance at pH=12 is far superior to its silica counterparts, and it can remain stable for over 22 days at pH=12. This study provides theoretical and experimental support for improving the acid and alkaline resistance of the silica gels. The α‐Al2O3/organo modified pH sensing film is expected to provide stable pH testing in strongly alkaline environment (pH=12) and have wide application prospects.
The NH4Cl/Rice Husk Carbon as Promoters and Assisted Carbon Sources in Catalyzing Polypropylene into Carbon Nanotubes
Authors: Li Zhengmin , Tan Shengnan , Song Rongjun 
Published: October 2022

AbstractContinuously increasing practical relevance required the mass production of carbon nanotubes (CNTs) through environmentally benign and sustainable routes. In the work, it is found that loading trace amounts of NH4Cl on rice husk carbon can effectively act as promoters and assisted carbon source inthe catalytic growth of CNTs from polypropylene byNi−Mo−Mg catalysts. The synthesized CNTs was characterized by Scanning electron microscopy (SEM), transmission electron microscopy (TEM), X‐ray diffractometer (XRD), Raman spectroscopy, and Thermogravimetric analysis (TGA). Results show that the added rice husk carbon can take part in the formation of CNTs to a certain extent, and the trace of NH4Cl incorporated into rice husk carbon can significantly improve the conversion rate of polypropylene. The CNT products possess multiwalled structures and highgraphitization degrees. Finally, the prepared CNTs were investigated for the removal of methylene blue (MB) from water.
Influence of the Capping Ligands on the Self‐Assembly of Cyanido‐Bridged Mn(II)‐Fe(III) Aggregates: Synthesis, Crystal Structures, Electrochemical and Magnetic Properties
Authors: Mudoi Prashurya Pritam , Choudhury Anup , Medhi Biman , Gogoi Nayanmoni 
Published: October 2022

AbstractReaction of Mn(II) salts with a meridional tricyanido iron(III) linker, [Fe(bbp)(CN)3]2− (H2bbp=bis(2‐benzimidazolyl)pyridine) was investigated in presence of two different N‐donor blocking ligands. Two heterometallic Mn(II)/Fe(III) aggregates viz. [Mn(cptp)2][Fe(bbp)(CN)3] ⋅ 3H2O (1) (cptp=4’‐(4‐chlorophenyl)‐2,2’ : 6’,2’’‐terpyridine) and [Mn(CH3OH)2(μ‐NC)3Fe(bbp)]n (2) are isolated and characterized by using analytical, spectroscopic, structural, electrochemical and magnetic investigations. Single crystal X‐ray diffraction analysis show that compound 1 is a heterobimetallic complex salt, while compound 2 is a cyanido bridged Mn(II)−Fe(III) ladder shaped chain. The electrochemical behaviours of both compounds 1 and 2 exhibit multiple redox accessible states associated with the corresponding metal centres. Investigation of magnetic properties of 2 manifest interplay of antiferromagnetic interaction between low‐spin Fe(III) and high‐spin Mn(II) ions.
A Comparative Study of Phenol Removal by Pisum‐sativum Peels Biochars Derived at Different Pyrolysis Temperatures: Isotherm, Kinetic and Thermodynamic Modelling
Authors: Mishra Prashant , Singh Kaman , Pandey Gajanan 
Published: October 2022

AbstractPea peels were used for the preparation of biochar at different temperatures (250 °C: PP250, 500 °C: PP500 and 750 °C: PP750) using slow pyrolysis for 1 h and used for the phenol removal from an aqueous medium. Biochar samples were characterized by SEM, XRD and FT‐IR. The phenol removal was examined as a function of pH, temperature, and NaCl and urea concentration. The optimum pH and temperature were found to be 6.0 and 25 °C respectively. Presence of NaCl and urea primarily affected the adsorption capacity of PP250 and slightly affected the adsorption potential of PP500 and PP750. The maximum biosorption capacity for the PP250, PP500 and PP750 were found to be 34.63, 46.70, and 60.10 mg/g respectively. The Langmuir isotherm and Pseudo‐second order kinetic model best explained the adsorption. Thermodynamic parameters corroborated the physical and exothermic nature of adsorption. PP750 can preferably be used for phenol removal than PP500 and PP250.
Green electrocatalytic Assembling of Salicylaldehydes, Kojic Acid, and Malonic Acid Derivatives into 2‐amino‐4H‐chromenes as Potent Anti‐inflammatory Agents
Authors: Ryzhkova Yuliya E. , Elinson Michail N. , Vereshchagin Anatoly N. , Kalashnikova Varvara M. , Korolev Victor A. , Ryzhkov Fedor V. , Egorov Mikhail P. 
Published: October 2022

AbstractGreen electrocatalytic multicomponent assembly of salicylaldehydes, kojic acid and malonic acid derivatives in n‐propanol in the presence of potassium iodide as an electrolyte in an undivided cell results in the formation of 4‐(3‐hydroxy‐6‐(hydroxymethyl)‐4‐oxo‐4H‐pyran‐2‐yl) substituted 2‐amino‐4H‐chromenes in 86–98 % yields. This new electrocatalytic multicomponent process is a facile and efficient environmentally benign way to the functionalized 2‐amino‐4H‐chromenes, containing in the fourth position kojic acid fragment, which are perspective compounds for different biomedical applications, among them in the treatment of human inflammatory diseases. Python‐automated docking procedure was carried out and the results support anti‐inflammatory potential of the synthesized compounds.
Zn2+‐induced AIEE‐Active Conjugated Oligomers for Highly Selective Recognition of Zn2+ with an Impressive Blue Shift
Authors: Tu Man , Li Hui , Xiao Yu , Sun Lei , Sun Dewen , Sun Guangzhi , Wang Feng 
Published: October 2022

AbstractA novel conjugated oligomer (Co‐imiPhenTPE) based on 4‐(1H‐imidazo[4,5‐f][1,10]phenanthroline (imiPhen) and tetraphenylethene (TPE) moieties has been synthesized. The Co‐imiPhenTPE showed Zn2+‐induced aggregation induced emission enhancement (AIEE) with high selectivity. Moreover, the Zn2+‐Co‐imiPhenTPE complex exhibited a significant blue shift from 502 nm to 393 nm (109 nm) in ethanol/water (v/v=1 : 1). The transmission electron microscopy (TEM) measurements indicated that the thin sheet porous Co‐imiPhenTPE was evenly dispersed into approximate spherical nanoparticles after the addition of Zn2+. The approach may provide insights for designing large blue‐shifted fluorescent sensors.
Synthesis and Structure of 3D Bis[5‐(2‐pyridyl)tetrazolato]diquacopper(II) Framework: One‐pot Facile Fabrication of a Series of Catalysts Towards Dye Degradation in Sunlight
Authors: Chouhan Arti , Kumar Deepak , Pilet Guillaume , Daniele Stéphane , Pandey Ashutosh 
Published: October 2022

AbstractA copper‐based metal‐organic framework (MOF) Bis[5‐(2‐pyridyl)tetrazolato]diaquacopper(II) [{CuP}n], has been designed and structurally characterized by single‐crystal X‐ray crystallography. The three‐dimensional crystal structure belongs to the monoclinic space groupP21/cwith Z=4. Further a series of isostructural complexes [{Cu1‐xZnxP}n] (x=1, 0.75, 0.5, 0.25, 0), {P=(5‐(2‐pyridyl)tetrazolato)2.2H2O} have been synthesized via a facile one‐pot microwave irradiated solvothermal method. The optical and photocatalytic properties of the synthesized bimetallic complexes were investigated and compared with those of monometallic complexes. The effects of metal substitutions in the ligand backbone were investigated. A striking variation in the bandgap i. e., from 4.1 eV (x=1) to 2.79 eV (x=0) was observed among the catalysts with a minimum value of 1.93 eV (x=0.25). The optimized catalyst Cu0.75Zn0.25P exhibits the highest degradation activity and reached up to 99 % for RhB (rhodamine B) and 96 % for MB (methylene blue) in 120 min of Sunlight, corresponding to the respective photocatalytic degradation rates of 0.0328 min−1and 0.0301 min−1. The kinetics of the degradation processes were best statistically described by pseudo‐first‐order. The catalyst was also found to have sufficient stability and recyclability with promising applications in removal of organic dye pollutants.
Synthesis of γ‐Butyrolactone Derivatives from Dihydrotagetone and Evaluation of Their Antidiabetic Activity
Authors: Kumar Rahul , Maurya Sushil K. 
Published: October 2022

Abstractγ‐Butyrolactone (GBL) is a five‐membered heterocycle with an ester group that received much attention in drug development. They exhibit a broad range of biological activities like antiglaucoma, antibiotics, neuroprotective, antifungal, and diuretics, along with a few antidiabetic activities. Here, six GBL derivatives were synthesized via semi‐synthetic modification of naturally occurring acyclic monoterpene dihydrotagetone (DHT) isolated from the essential oil of Tagetes minuta. All GBL derivatives were screened for α‐glucosidase inhibitory (AGI) activity. Present studies demonstrated that ethyl substituted GBL derivative i. e., 5‐ethyl‐5‐isobutyl‐3‐methyldihydrofuran‐2(3H)‐one (IC50=5.88±0.21 μM) has the nearly similar α‐glucosidase inhibitory activity to the reference drug acarbose (IC50= 5.47±0.62 μM) while the DHT (IC50=15.32±1.44 μM) and its acid version i. e., 2,6‐dimethyl‐4‐oxoheptanoic acid (IC50=18.61±0.87 μM) has lowest inhibition activity in the same assay. Furthermore, molecular docking studies were conducted to explore binding interactions of the GBL derivatives with α‐glucosidase. This study discovered a new class of α‐glucosidase inhibitors.
Preparation of Copolymer of Dihydroxy Monomer and Acrylamide and Its Solution Properties with Polyphenylboronic Acid Compounds
Authors: Zhao Hongzhi , Chen Bin , Zhang Xiaoyue , Xiong Yan , Duan Ming 
Published: October 2022

Abstract: The construction of composite flooding system based on dynamic covalent bonds is one of the effective methods to improve the salt and temperature resistance of polymer flooding agents. The polymers used in most composite systems are xanthan gum and guar gum. In this paper, a novel multi‐hydroxyl polymer was synthesized, and a new composite system was constructed based on the dynamic boronic ester bonds. Firstly, the multi‐hydroxyl polymer P(AM‐DPMOH2) was prepared by aqueous solution copolymerization of acrylamide (AM) and a dihydroxy monomer 2,3‐dihydroxy‐N‐(3‐methacrylamidopropyl)‐N,N‐dimethylpropan‐1‐aminium (DPMOH2), which was obtained by quaternization reaction between 3‐chloro‐1,2‐propanediol and N‐(3‐dimethylaminopropyl). Then, the composite system was prepared by the P(AM‐DPMOH2) solution and polyboronic acid compound (BPEI). The effects of DPMOH2 content in P(AM‐DPMOH2), molecular weight of P(AM‐DPMOH2), molecular weight of BPEI, phenylboronic acid groups content in BPEI and pH on the formation of thickening composite system were investigated. The results showed that when the content of DPMOH2 in P(AM‐DPMOH2) exceeded 40 wt%, viscosity average molecular weight of P(AM‐DPMOH2) was higher than 5.0×105 g/mol, the molecular weight of PEI in BPEI was larger than 3000 g/mol, the content of phenylboronic acid groups in BPEI was more than 39.3 %, and pH was in the range of 8–9, the thickening composite system can be formed by P(AM‐DPMOH2) and BPEI. In addition, both the temperature and salt resistance of the composite system formed by 3000 mg/L P(AM‐DPMOH2) and 2000 mg/L BPEI was much better than that of 3000 mg/L P(AM‐DPMOH2). The results of this paper provide a new finding of how to construct a composite flooding system with dynamic covalent bonds.
Preparation of Heteromorphic Ni Decorated Fe‐Containing Carbon Nanofibers as Efficient and Low‐Cost Counter Electrodes for Dye‐Sensitized Solar Cells
Authors: Mao Wei , Wei Liguo , Zhao Lishuang , Xu Xiaohu , Lin Jianmin , He Huiyi , Zou Mingyue , Zhang Xindan , Huang Yan 
Published: October 2022

AbstractIn the field of dye‐sensitized solar cells (DSSCs), although Pt is commonly used as counter electrode materials owing to its great electrocatalytic activity and conductivity, the high price and small reserves of Pt limit its large‐scale application. In this paper, heteromorphic Ni decorated Fe‐containing carbon nanofibers (Ni/NiO@Fe‐CNFs) was prepared by a thermal synthesis method, and applied as composite counter electrode materials for DSSCs. It was found that the as‐synthesized Ni/NiO@Fe‐CNFs shows better electrocatalytic activity than that of Fe‐CNFs and CNFs for the reduction reaction of triiodide to iodide. The improved electrocatalytic activity is not only attributed to the introduction of Fe2O3 to form Fe‐CNFs, but also attributed to the heteromorphic Ni decoration and their synergistic effect. The photoelectric conversion efficiency of DSSCs with Ni/NiO@Fe‐CNFs counter electrode is 4.81 %, much higher than that of CNFs (0.62 %) and Fe‐CNFs counter electrode (3.65 %), and comparable to the value of Pt counter electrode (5.10 %). Accordingly, the Ni/NiO@Fe‐CNFs is expected to be a potential counter electrode material to replace Pt.
Metal‐ And Light‐Free Direct C‐3 Ketoalkylation of Quinoxalin‐2(1H)‐Ones with Cyclopropanols in Aqueous Medium
Authors: More Devidas A. , Mujahid M. , Muthukrishnan M. 
Published: October 2022

AbstractDirect oxidative C‐3 ketoalkylation of quinoxalin‐2(1H)‐ones with cyclopropanols using ammonium persulfate in an aqueous medium has been achieved in a moderate to good yield. The reaction does not require metals, light‐source, or catalysts to facilitate the reaction and could be efficiently utilized to construct a wide range of biologically relevant 3‐ketoalkylated quinoxalin‐2(1H)‐ones.
High Dielectric Transparent Film Tailored by Acceptor and Donor Codoping
Authors: Huang Dong , Shi Yingli , Younas Muhammad , Khan Rao Tahir Ali , Nadeem Muhammad , Shati Khaqan , Harfouche Messaoud , Kentsch Ulrich , Liu Zhifu , Li Yongxiang , Zhou Shengqiang , Kuznestov Andrej , Ling Francis Chi‐Chung 
Published: October 2022

AbstractHigh dielectric constant materials are of particular current interests as indispensable components in transistors, capacitors, etc. In this context, there are emerging trends to exploit defect engineering in dielectric ceramics for enhancing the performance. However, demonstrations of similar high dielectric performance in integration‐compatible crystalline films are rare. Herein, such a breakthrough via the functionalization of donor–acceptor dipoles by compositional tuning in GaCu codoped ZnO films is reported. The dielectric constant reaches ~200 at 1 kHz and the optical transmittance in visible light reaches ~80%. Importantly, by analyzing the impedance spectroscopy data, prominent relaxation mechanisms in correlation with the dipole properties, enabling consistent explanations of the dielectric constant as a function of frequency are discriminated. The atomistic nature of the dipoles is revealed by the systematic X‐ray spectroscopy analysis. Spectacularly, similar trends for the dielectric properties are observed, while synthesizing samples by pulsed laser deposition and ion implantation, indicating the general character of the phenomena.