bluuebunny/crossref_metadata_2025_split huggingface dataset:
A Series of Adenosine Analogs as the First Efficacious Anti‐SARS‐CoV‐2 Drugs against the B.1.1.529.4 Lineage: A Preclinical Repurposing Research Study
Authors: Rabie Amgad M. , Abdalla Mohnad 
Published: December 2022

AbstractGiven the rapid progression of the coronavirus disease 2019 (COVID‐19) pandemic, an ultrafast response was urgently required to handle this major public crisis. To contain the pandemic, investments are required to develop diagnostic tests, prophylactic vaccines, and novel therapies. Lately, nucleoside analog (NA) antivirals topped the scene as top options for the treatment of COVID‐19 caused by the severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2) infections. Meanwhile, the continuous generation of new lineages of the SARS‐CoV‐2 Omicron variant caused a new challenge in the persistent COVID‐19 battle. Hitting the two crucial SARS‐CoV‐2 enzymes RNA‐dependent RNA polymerase (RdRp) and 3’‐to‐5’ exoribonuclease (ExoN) collectively together using only one single ligand is a very successful new approach to stop SARS‐CoV‐2 multiplication and combat COVID‐19 irrespective of the SARS‐CoV‐2 variant type because RdRps and ExoNs are broadly conserved among all SARS‐CoV‐2 strains. Herein, the current comprehensive study investigated most NAs libraries, searching for the most ideal drug candidates expectedly able to perfectly act through this double tactic. Gradual computational filtration gave rise to six different promising NAs, which are riboprine, forodesine, tecadenoson, nelarabine, vidarabine, and maribavir, respectively. Further biological assessment proved for the first time, using the in vitro anti‐RdRp/ExoN and anti‐SARS‐CoV‐2 bioassays, that riboprine and forodesine, among all the six tested NAs, are able to powerfully inhibit the replication of the new virulent strains of SARS‐CoV‐2 with extremely minute in vitro anti‐RdRp and anti‐SARS‐CoV‐2 EC50 values of about 0.22 and 0.49 μM for riboprine and about 0.25 and 0.73 μM for forodesine, respectively, surpassing both remdesivir and the new anti‐COVID‐19 drug molnupiravir. The prior in silico data supported these biochemical findings, suggesting that riboprine and forodesine molecules strongly hit the key catalytic pockets of the SARS‐CoV‐2 (Omicron variant) RdRp′s and ExoN′s main active sites. Additionally, the ideal pharmacophoric features of riboprine and forodesine molecules render them typical dual‐action inhibitors of SARS‐CoV‐2 replication and proofreading, with their relatively flexible structures open for diverse types of chemical derivatization. In Brief, the current important results of this comprehensive study revealed the interesting repurposing potentials of, mainly, the two nucleosides riboprine and forodesine to effectively shut down the polymerase/exoribonuclease‐RNA nucleotides interactions of the SARS‐CoV‐2 Omicron variant and consequently treat COVID‐19 infections, motivating us to rapidly begin the two drugs′ broad preclinical/clinical anti‐COVID‐19 bioevaluations, hoping to combine both drugs soon in the COVID‐19 treatment protocols.
Ability of Shirasu‐based Material for Adsorption of Metal Ions and Its Promotion for Catalytic Decomposition of Nitrous Oxide
Authors: Umegaki Tetsuo , Noguchi Daisuke , Fukumoto Tsubasa 
Published: December 2022

AbstractThis work investigated ability of Shirasu‐based material for adsorption of metal ions and their promotion effect for catalytic decomposition of nitrous oxide. Catalytically active cobalt and copper species were adsorbed on the Shirasu‐based material by immerse process of aqueous matal solutions. In all the Co/Cu ratios (Co/(Co+Cu)=1, 0.75, and 0.5), cobalt species were preferentially adsorbed on the Shirasu‐based material. The cobalt species tended to be adsorbed on the silica sites of the sample with Co/(Co+Cu)=0.75. and the catalyst exhibited the highest activity for decomposition of nitrous oxide. Introduced nitrous oxide was completely decomposed at the reaction temperatures above 673 K.
Bismuth Oxychloride Nanoparticles: Deep Eutectic Solvent Assisted Synthesis and Application in an Electrochemical Nickel Sensor
Authors: Rahmati Neda , Rahimnejad Mostafa , Pourali S. Masoomeh , Muallah Shatha K. 
Published: December 2022

AbstractA safe, green, and cost‐effective procedure is introduced for synthesizing bismuth oxychloride (BiOCl) nanoparticles as an alternative to the time‐consuming ones with hazardous chemicals. In this regard, BiOCl was synthesized in both nanoplates and nanoflowers morphologies employing choline chloride: a urea‐based deep eutectic solvent, as a green solvent through the popular solvothermal and anion exchange synthesis approach. Accordingly, nano‐flowers and nano‐plates of BiOCl were synthesized by exposing {010} and {001} facets, respectively, while different characterization techniques showed excellent patterns and high purity of the synthesized nanoparticles. They are exploited as electrode modifiers for fabricating a high‐performance electrochemical nickel ion sensor to control the quality of water, and industrial waste liquor concentrates. The adsorption stripping voltammetry technique revealed that the electrode used for nickel detection with BiOCl nano‐plates was more sensitive than with BiOCl nano‐flowers. To achieve optimal electrochemical values for the proposed sensor, variables interactions are investigated using the central composite design method. The limit of detection, the electron transfer coefficient, and the number of transferred electrons were obtained to be 0.26 μm, 0.166, and 1, respectively. Evaluating the sensor application in the presence of other heavy metal cations showed its promising capability of nickel ion detection in real samples.
A DFT Study on the Mechanism of Active Species in Selective Photocatalytic Oxidation of Toluene into Benzaldehyde on (WO3)3 Clusters
Authors: Wang Bin , Ding Yu‐Feng , Yin Shuang‐Feng , Cai Meng‐Qiu 
Published: December 2022

AbstractIt is of great significance to transform toluene into value‐added aldehydes under mild conditions, but the oxidation mechanism is still unclear, which seriously hinders the development of this direction. To reveal the nature of photocatalytic reaction, we studied the reaction mechanism of photocatalytic selective oxidation of toluene into benzaldehyde (BAD) on (WO3)3 clusters by density functional theory calculation, and analyzed the effect of active species on the reaction, including electrons, holes, dissolved oxygen (O2), superoxide radical anions (⋅O2−), hydroxyl radicals (⋅OH) and hydroperoxyl radicals (⋅OOH). The results show that ⋅OH and ⋅OOH play a major role in the reaction, from which we summarized two main pathways for BAD production. The direct oxidation of toluene to BAD is dominated by ⋅OOH and has higher selectivity. The oxidation process dominated by ⋅OH first converts toluene to benzyl alcohol (BA), and then BA continues to be oxidized to BAD. This path is more thermally advantageous because the dehydration energy barrier of C6H5CHOHOH (IM5) (22.3 kcal mol−1) is lower than that of C6H5CH2OOH (IM2) (42.9 kcal mol−1). However, the selectivity of this path is low because ⋅OH and holes can easily oxidize BAD to benzoic acid. Notably, water molecules reduced the energy barrier for dehydration of IM2 and IM5 by 12.4 kcal mol−1 and 13.0 kcal mol−1, respectively. The results elucidate the mechanism of free radicals involved in the photocatalytic reaction at molecular level.
Design, Synthesis, and Biological Evaluation of Some Benzothiazolone Derivatives as Cholinesterase Inhibitors
Authors: Alagöz Mehmet Abdullah , Akkaya Didem , Arslan Gülnur , Uludağ Berk , Özdemir Zeynep , Barut Burak , Önkol Tijen , Sari Suat 
Published: December 2022

AbstractIn this study, nine new benzothiazolone derivatives (6 a–i) were designed and synthesized to identify potent cholinesterase inhibitors. The compounds were tested in vitro against acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) and found to be selective to BChE. Compound 6 f proved the most potent derivative (IC50=12.25±0.23 μM) against BChE and was identified as a mixed‐type inhibitor with a Ki value of 4.45±0.35 μM according to the kinetic studies. Molecular modelling suggested that the derivatives were druglike and non‐PAINS. Compound 6 f showed good fit in BChE active site interacting with the key sites important for enzyme activity according to the molecular docking study.
An Electrochemical Sensor for Molnupiravir Based on a Metal‐Organic Framework Composited with Poly(3,4‐ethylene dioxythiophene): Poly(styrene sulfonate)
Authors: Erk Nevin , Bouali Wiem , Mehmandoust Mohammad , Soylak Mustafa 
Published: December 2022

AbstractHerein, a novel composite based on Cu3(BTC)2 and poly (3, 4‐ethylene dioxythiophene): poly (styrene sulfonate) with ethylene glycol was successfully synthesized and then modified on the glassy carbon electrode (Cu‐BTC@EG‐PEDOT : PSS/GCE) to detect Molnupiravir (MPV) as an anti‐covid drug. The as‐prepared electrode effectively enhanced the electron transfer between the electrode and the analyte, leading to a more sensitive response in the MPV oxidation under optimum conditions. Under the optimum conditions, the developed electrochemical sensor has the advantages in terms of a wide linear dynamic range (0.1 up to 63.3 μM) and a low detection limit (0.0713 μM) as well as high selectivity in the presence of several interferences. The newly developed sensor was applied to accurately determine MPV in trace amounts in both environmental and pharmaceutical samples, indicating satisfactory recoveries in the range from 98.30 to 101.41 % for capsules and 96.20 to 104.67 % for river water. The developed sensor demonstrated an excellent electrochemical response for MPV determination owing to the synergistic effects between metal‐organic frameworks and a conductive polymer. Hence, the present sensor holds great promise for identifying and quantifying antiviral drugs and extends the application of MOF composites in sensing applications.
Regioselective Hydrothiolation of Allenoates through a Ca(OTf)2‐Promoted Three‐Component Reaction
Authors: Abdi Aida , Hosseini S. Sina , Nikbakht Ali , Bijanzadeh Hamid Reza , Rominger Frank , Balalaie Saeed 
Published: December 2022

AbstractAn approach to synthesize α‐substituted alkene derivatives via calcium‐promoted hydrothiolation of allenoates is described. Employing diverse allenoates, and amines, a library of α‐substituted alkenes is obtained with great regioselectivity and good to high yields. The reaction proceeds through the nucleophilic addition of in‐situ generated dithiocarbamates to allenoates in a rapid mild method using an eco‐friendly metal promoter.
A Reduced ‐ Graphene ‐ Oxide Entrapped CuCo2S4 Nano‐Array for High‐performance Supercapacitor Electrode
Authors: Konwar Madhabi , Mahanta Baishali , Patar Shyamalee , Saikia Pranjal , Guha Ankur Kanti , Borthaku Lakhya Jyoti 
Published: December 2022

AbstractA low temperature and facile solvothermal method was used to synthesise CuCo2S4 ‐ reduced Graphene Oxide (CuCo2S4‐rGO) composite. Nearly uniform anchoring of rGO was achieved which could prevent the agglomeration of CuCo2S4 effectively. Incorporation of CuCo2S4 within the graphene network has effectively reduced the restacking of the nanolayers, increased its surface area and augmented the electrochemical performance of the composite. Supercapacitor electrode fabricated from this composite exhibit excellent electrochemical stability upto 5000 repeated galvanostatic charge discharge cycle. The calculated specific capacitance value, from galvanostatic charge discharge, for the electrode is 1090 F ⋅ g−1 at 1 A ⋅ g−1. The material exhibits 992 F ⋅ g−1 specific capacitance even at elevated current density as high as 5 A ⋅ g−1 implying superior electrochemical stability. At 1 A ⋅ g−1 current density the material has energy density of 54.5 Wh ⋅ kg−1 with power density 543.94 W⋅kg−1 respectively. The electro‐kinetic study reveals that the material stores 69.35 % of total capacitance via capacitive controlled process.
Microwave‐Assisted Tandem Copper‐Catalyzed Three‐Component Reaction for Synthesis of 2‐Iminopyrans
Authors: Pasumpon Kamaraj , Mahendran Vaithiyanathan , Shanmugam Sivakumar 
Published: December 2022

AbstractThe iminopyrans were synthesized by the CuAAC‐MCR approach, the coupling of enaminones, phenyl acetylenes, and sulfonyl, under microwave treatment. The mechanism of the formation of iminopyrans along with amidine has been studied in detail. Experiments to minimize amidine formation were explored, and unfortunately, these experiments were unsuccessful. Molar equivalents of enaminones, phenyl acetylenes, and sulfonyl were optimized to increase the yield of iminopyran. Fluorescent properties of iminopyrans were characterized using Frontier molecular orbital analysis, UV absorption, and emission studies.
Solid Acid Catalyst Derived from Cotton for Conversion of Xylose and Corn Cob to Furfural
Authors: Yang Xiufang , Guo Haishun , Cao Xiaomei , Ma Yangmin , Wang Weitao , Guo Nianwen 
Published: December 2022

AbstractCarbon‐based solid acid catalysts (CS−SO3H) were prepared by one‐pot carbonization‐sulfonation method with concentrated sulfuric acid using cotton as raw material, which was used to transformation of xylose and corn cob to furfural. The catalyst preparation conditions were optimized to be that the cotton mass/sulfuric acid volume ratio is 1 : 20 (g/mL), and the reaction is carried out at 160 °C for 10 h. The morphology, functional groups and surface chemical state were investigated. The yield of furfural can reach 87.3 % from xylose under the optimal reaction condition of 0.1 g xylose, 0.05 g catalyst, 180 °C for 90 min in 5.0 mL γ‐valerolactone‐water solvent. The yield of furfural can reach 63.2 % by the direct one‐pot conversion of corn cob over the CS−SO3H under the optimal reaction condition of 0.1 g corn cob, 0.1 g catalyst, 190 °C for 90 min in 5.0 mL γ‐valerolactone‐water solvent. The catalytic activity gradually declined when it was cycled for four times. The reason was determined to be the partial shedding of the sulfonic acid groups grafted on the catalyst during the reaction and insoluble humus accumulated on the catalyst surface. After regeneration, the catalytic activity can be restored.
Protonation and Sulfidation of [(Me3tacn)MO3] (M=Mo, W)
Authors: Cheng Yao , Xu Qian Y. , Qian Bing F. , Zhang Cai X. , Jia Ai Q. , Zhang Qian F. 
Published: December 2022

AbstractProtonation of [(Me3tacn)MoO3] with one or two equivalents of strong proton acid afforded mono‐protonated complex [(Me3tacn)MoVIO2(OH)](CF3SO3) and bi‐protonated complex [(Me3tacn)MoVIO(OH)2](PF6)2, respectively. Sulfidation with iPr2NCS2Na or CS2 in acetonitrile, followed by in situ protonation of [(Me3tacn)MO3] (M=Mo, W), produced two monomeric complexes [(Me3tacn)MoVIO2S] ⋅ (iPr2NH2) ⋅ (PF6) ⋅ CH2Cl2 and [(Me3tacn)WVIO2S], and two dimeric complexes [(Me3tacn)MoVO(μ‐S)2MoVO(κ2‐S2C=O)] ⋅ CH3CN and [(Me3tacn)MoIVO]2(μ‐O)(μ‐S2) ⋅ 2DMF. The crystal structures of the two protonated molybdenum(VI) complexes and the four oxo‐sulfido molybdenum/tungsten complexes have been determined. Moreover, the complexes have been characterized by infrared, Raman, fluorescence and UV‐vis spectroscopies. (Me3tacn=1,4,7‐trimethyl‐1,4,7‐triazacyclonane).
Construction of Unusual Amino Acid derivatives and Bis‐Fused Oxacycles via Ring‐Closing Metathesis
Authors: Kotha Sambasivarao , Solanke Balaji U. 
Published: December 2022

AbstractBenzofurans and benzoxepines are key structural elements present in several natural products and medicinally important targets. Here, we describe an easy‐to‐execute strategy for the synthesis of benzofurans and benzoxepines, by employing Claisen rearrangement and ring‐closing metathesis (RCM) as key steps. Amino acid L‐tyrosine and 1,8‐dihydroxy‐anthraquinone were converted into modified oxacycles in good yields. The RCM approach has been used to produce bis‐fused benzofuran, bis‐fused benzoxepine, and unusual α‐amino acid (AAA) derivatives containing heterocyclic units. Unusual AAA derivatives are among the most important source for new peptide drugs and these AAA derivatives containing oxacycles are useful in designing many natural and unnatural products. Bis‐fused benzofuran and bis‐fused benzoxepine derivatives were also synthesized by the application of double Claisen rearrangement and two‐directional RCM as key steps starting with 1,8‐dihydroxy anthraquinone.
Synthesis of 2,4‐dihydrochromeno[3,4‐d][1,2,3]triazoles and 5‐(2H‐chromen‐3‐yl)‐1H‐tetrazoles via regioselective 1,3‐dipolar cycloaddition of 2H‐chromene‐3‐carbonitriles with NaN3
Authors: Mishra Deepak R. , Panda Bhabani S. , Ahemad Mohammed A. , Nayak Sabita , Mohapatra Seetaram 
Published: December 2022

AbstractConjugated cyano cyclo‐olefins modified as highly regioselective dipolarophiles in 1,3‐dipolar cycloaddition with NaN3 to synthesize corresponding fused 1,2,3‐triazole and 1H‐tetrazole derivatives. The first example of catalytic 1,3‐dipolar cycloaddition of NaN3 with 2H‐chromene‐3‐carbonitriles and subsequent elimination/cyclization of cyano functionality is designated. In presence of catalytic amount of p‐TSA or AgNO3, 2H‐chromene‐3‐carbonitriles react with NaN3 discretely producing 2,4‐dihydrochromeno[3,4‐d][1,2,3]triazoles or 5‐(2H‐chromen‐3‐yl)‐1H‐tetrazoles respectively, in good to excellent yields (i. e. 51–88 % or 85–97 %) with high regioselectivity and wide substrate scope adequacy.
Synthesis of New β‐Amino Acid Scaffolds by Means of Ring‐Rearrangement Metathesis
Authors: Semghouli Anas , Remete Attila M. , Kiss Loránd 
Published: December 2022

AbstractThe synthesis of some novel functionalized azaheterocyclic β‐amino esters with multiple chiral centers via a stereocontrolled synthetic route has been carried out using some cyclooctene β‐amino acids as starting model compounds. The strategy of the method was planned to create some novel unsaturated N‐protected cyclic β‐amino esters that were subjected to ring‐opening metathesis (ROM) followed by selective ring‐closing metathesis (RCM). A number of experimental conditions were accomplished to investigate the activity of catalysts, yields, conversions, and substrate effect on ring‐rearrangement metathesis (RRM) transformation. Importantly, the procedure used in this synthetic process does not affect the configuration of the chiral centers; therefore, the stereochemistry of the starting cyclooctadiene β‐amino acids predetermined the structure of the new azaheterocyclic derivatives.
Bemessungsmodell für Kopfbolzen als Verbundmittel unter zusätzlicher Zugbeanspruchung
Authors: Kuhlmann Ulrike , Stempniewski Lena , Ziwes Maximilian , Ruopp Jakob 
Published: December 2022

AbstractKopfbolzen werden als Verbundmittel in der Verbundfuge zwischen Stahl und Beton primär auf Schub beansprucht. Folglich wurde zunächst in den Bemessungsregeln eine Zugbeanspruchung der Kopfbolzen nicht explizit berücksichtigt. Im Fall von Konstruktionen mit randnahen Kopfbolzen, wie z. B. im Verbundbrückenbau, werden die Kopfbolzen u. U. zusätzlich auf Zug beansprucht. Für randnahe Kopfbolzen wird in aktuellen Bemessungsregeln ein durch eine Zugbeanspruchung verursachtes mögliches Versagen durch Herausziehen durch Vorgabe von verschiedenen geometrischen Randbedingungen verhindert, sodass rechnerisch teilweise sehr lange Kopfbolzen erforderlich sind, was zu unwirtschaftlichen oder nicht praktikablen Einbindelängen der Kopfbolzen führt. Da inzwischen für die Regelungen der Befestigungstechnik mit DIN EN 1992‐4 eine eigene europäische Norm existiert, bezieht sich der kommende Eurocode 4 bei der Bemessung zugbeanspruchter Kopfbolzen in Verbundträgern darauf. Die Befestigungstechnik erlaubt eine direkte Bemessung der Kopfbolzen unter Zugbeanspruchung für verschiedene Versagensarten unter Berücksichtigung des Einflusses der Bewehrung und der Betonfestigkeit. Dieser Idee folgend, wird in diesem Beitrag ein Bemessungsmodell für Kopfbolzen im Verbundbau unter Schub‐ und zusätzlicher Zugbeanspruchung auf Grundlage von experimentellen und numerischen Untersuchungen unter Einbeziehung neuerer Entwicklungen in der Befestigungstechnik vorgestellt.
Characterization of pig skeletal muscle transcriptomes in response to low temperature
Authors: Zhang DongJie , Wang Liang , Ma ShouZheng , Ma Hong , Liu Di 
Published: December 2022

AbstractObjectivesThe response of mammals to cold environment is a complex physiological activity, and its underlying mechanism must be analyzed from multiple perspectives. Skeletal muscle is an important thermogenic tissue that maintains body temperature in mammals. We dissected the molecular mechanism of pig skeletal muscle response to a cold environment by performing comparative transcriptome analysis in the Enshi black pig.MethodsThree pigs were subjected to acute cold stress (3 days), three pigs were subjected to cold acclimation (58 days), and three pigs were used as controls. RNA‐seq was used to screen the differentially expressed genes (DEGs) of skeletal muscle.ResultsUsing RNA‐seq methods, we identified 1241 DEGs within the acute cold stress group and 1886 DEGs within the cold acclimation group. Prolonged cold exposure induced more gene expression changes. A total of 540 key cold‐responsive DEGs were found, and their trends were consistent within the acute cold stress group and cold acclimation group. Gene expression pattern analysis showed that there were significant differences between the low‐temperature treatment groups and the control group, and there were also differences between individuals after long‐term low‐temperature treatment. Analysis of DEGs revealed that 134 pathways were significantly enriched in the cold adaptation group, 98 pathways were significantly enriched in the acute cold stress group, and 71 pathways were shared between the two groups. The 71 shared pathways were mainly related to lipid, amino acid, and carbohydrate metabolism; signal transduction; endocrine, immune, and nervous system; cardiovascular disease; infectious diseases caused by bacteria or viruses; and neurodegenerative disease.ConclusionsIn conclusion, this study provides insights into the molecular mechanism of porcine skeletal muscle response under low‐temperature environment. The data may assist further research on the mechanism of pig response to cold exposure.
Projecting Guilt and Shame in Wartime: How British State and Philanthropy Lectured on the Benefits of Retraining Schemes for Disabled Veteran Workers, 1914–1919
Authors: Bate Jason 
Published: December 2022

AbstractThe First World War induced a fundamental change in Britain’s treatment of disabled ex-servicemen. The newly created Ministry of Pensions established legal pension rights and acknowledged accountability for the medical treatment and professional rehabilitation of disabled veterans. This chapter demonstrates that with an emotional culture of sympathy for war disabled victims growing, as a result of a close relationship between industry, charities, and the state, newspaper editors and picture-house proprietors generously placed their services at the disposal of the government to bring that suffering directly into the civilian community. Ever-larger audiences and readers became emotionally attached to the disabled ex-servicemen’s plight and felt a collective responsibility for their transition back into civil and domestic life, not just leaving philanthropy to the social leaders.