bluuebunny/crossref_metadata_2025_split huggingface dataset:
Macroscopic Mechanical Entanglement Stability in Two Distant Dissipative Optomechanical Systems
Authors: Rafeie M. , Tavassoly M. K. , Setodeh Kheirabady M. 
Published: May 2022

AbstractA theoretical scheme for the stable entanglement generation of two remote mechanical modes is introduced. Two identical optomechanical systems, each constituting a single‐mode optical field as well as a qubit and a moveable mirror driven by an external pump field, are considered. To make the model more realistic, atomic, photonic, and phononic dissipations are considered. The time‐dependent state of each subsystem is obtained, analytically. Then, by an appropriate Bell‐state measurement (BSM) on the state of the whole system (first approach), the entanglement of two mechanical modes is created. As a second parallel approach, appropriate atomic measurement is applied after the BSM. According to these numerical simulations via concurrence, the noteworthy features are as follows. There exists optimum value of photon–phonon coupling strength for obtaining the steady‐state entanglement; by choosing appropriate values of dissipation, photon–phonon coupling, and pump amplitude, a significant degree and stable entanglement between the two mechanical modes are accessible. The present scheme opens new practical perspectives in constructing stable entanglement between two remote mechanical modes and can be helpful to realize quantum memories for quantum information processing and establishing long‐distance quantum communication networks.
Total Synthesis of (−)‐Bastimolide A: A Showcase for Type I Anion Relay Chemistry
Authors: Cox Joshua B. , Kellum Alex A. , Zhang Yiwen , Li Bo , Smith Amos B. 
Published: May 2022

AbstractA highly convergent total synthesis of (−)‐bastimolide A (1), a polyhydroxy antimalarial macrolide, has been achieved via a longest linear sequence of twenty steps from commercially available glycidyl ethers. Type I Anion Relay Chemistry (ARC) coupling tactics enable rapid construction of the molecule's 1,5‐polylol backbone. A late‐stage B‐alkyl Suzuki–Miyaura union and an Evans‐modified Mukaiyama macrolactonization generate the forty‐membered Z‐α,β‐unsaturated macrocyclic lactone.
PIII‐Directed Late‐Stage Ligation and Macrocyclization of Peptides with Olefins by Rhodium Catalysis
Authors: Liu Lei , Fan Xinlong , Wang Boning , Deng Hong , Wang Tianhang , Zheng Jie , Chen Jun , Shi Zhuangzhi , Wang Huan 
Published: May 2022

AbstractTransition metal‐catalyzed C−H activation is a step‐economical strategy for peptide functionalization. Herein, we report the method of late‐stage peptide ligation and macrocyclization through rhodium‐catalyzed alkylation of tryptophan residues at the C7 position. This method utilizes a N‐PtBu2 directing group and tolerates various peptide and alkene substrates. Utilizing internal olefins, this study represents the first example of site‐selective peptide C−H alkylation through deconjugative isomerization. Furthermore, our method provides access to peptide macrocycles with unique Trp(C7)‐alkyl crosslinks and potent cytotoxicity towards cancer cells.
Spatiotemporal Release of Reactive Oxygen Species and NO for Overcoming Biofilm Heterogeneity
Authors: Han Xue , Lou Qi , Feng Feng , Xu Guanhua , Hong Song , Yao Li , Qin Shijie , Wu Dazhuan , Ouyang Xiaoping , Zhang Zhiguo , Wang Xiuyu 
Published: May 2022

AbstractThe heterogeneity in biofilms is a major challenge in biofilm therapies due to different susceptibility of bacteria and extracellular polymeric substances (EPS) to antibacterial agents. Here, we describe a therapeutic strategy that overcame biofilm heterogeneity, where antibacterial agent (NO) and EPS dispersant (reactive oxygen species (ROS)‐inducing Fe3+) were separately loaded in the yolk and shell compartment of a yolk–shell nanoplatform. Compared with traditional combinational chemotherapies which suffer from inconsistent pharmacokinetics profiles, this strategy drew on the pharmacokinetic complementarity of ROS and NO, where ROS with a short diffusion distance and a high redox potential corrupted the EPS, facilitating NO, which has a long diffusion distance and a broad antimicrobial spectrum, to penetrate the biofilm and eliminate the resident bacteria. Additionally, the construction of a three‐dimensional spherical biofilm model is novel and clinically relevant.
Electrolyte Sieving Chemistry in Suppressing Gas Evolution of Sodium‐Metal Batteries
Authors: Lu Ziyang , Yang Huijun , Guo Yong , He Ping , Wu Shichao , Yang Quan‐Hong , Zhou Haoshen 
Published: May 2022

AbstractThe sodium (Na)‐metal batteries hold great promise as a sustainable technology owing to the high element abundance and low cost. However, the generally used carbonate electrolytes remain highly reactive towards Na metal, leading to flammable gas evolution. Here, we propose an electrolyte sieving strategy to separate anion‐mediated ion‐pairs from dilute electrolytes by introducing a 3A zeolite molecular sieve film. The anion‐mediated ion‐pair firstly weakens the electron‐withdrawing property of the cation, which effectively suppresses the gassing. In addition, the sieved electrolyte promotes the formation of robust inorganic‐dominated solid electrolyte interphases. Therefore, it contributes to stable Na plating/stripping in Na|Al half cells with Coulombic efficiency maintaining at 98.5 % and a long service life of 800 cycles in full cells. Moreover, the electrode stability is well preserved even under harsh conditions of high temperature and ester‐based electrolytes with higher reactivity.
Doping‐Mediated Energy‐Level Engineering of M@Au12 Superatoms (M=Pd, Pt, Rh, Ir) for Efficient Photoluminescence and Photocatalysis
Authors: Hirai Haru , Takano Shinjiro , Nakashima Takuya , Iwasa Takeshi , Taketsugu Tetsuya , Tsukuda Tatsuya 
Published: May 2022

AbstractWe synthesized a series of MAu12(dppe)5Cl2 (MAu12; M=Au, Pd, Pt, Rh, or Ir; dppe=1,2‐bis(diphenylphosphino)ethane), which have icosahedral M@Au12 superatomic cores, and systematically investigated their electronic structures, photoluminescence (PL) and photocatalytic properties. The energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) was expanded when doping an M element positioned at the lower left of the periodic table. The PL quantum yield was enhanced with an increase in the HOMO–LUMO gap and reached 0.46–0.67 for MAu12 (M=Pt, Rh, or Ir) under deaerated conditions. The bright PLs from MAu12 (M=Pt, Rh, or Ir) were assigned to phosphorescence based on quenching by O2. MAu12 (M=Pt, Rh, or Ir) acted as a more efficient and stable photocatalyst than Au13 for intramolecular [2+2] cycloaddition of bisenone via the oxidative quenching cycle. This study provides rational guides for designing photoluminescent and photocatalytic gold superatoms by the doping of heterometal elements.
Thermal degradation kinetics of industrial batch crosslinked polyethylene
Authors: de Sousa Barros Ana Beatriz , Barros Janetty Jany Pereira , Coutinho Suellen Veloso Côrte Real , Albuquerque Ananda Karoline Calvacanti , Siqueira Danilo Diniz , Ries Andreas , Wellen Renate Maria Ramos 
Published: May 2022

AbstractPolyethylene (PE) is one of the most used polymers which can be applied since to flexible packaging to general goods industries, representing 32% of the total market share. Crosslinking PE (XPE) is of considerable practical importance since it increases the upper application temperature limit and improves mechanical performance. The objective of this work was to investigate the thermal degradation kinetics in inert (nitrogen) and oxidative (oxygen) environments of XPEs industrial formulations, with the crosslinking agent content between 0% and 1.5%. PE and XPE specimens were characterized by thermogravimetry (TG) and the computed data modeled using ASTM E698. Increasing the heating rates shifted the degradation rate (dα/dt) and weight loss to higher temperatures, whereas XPEs showed greater thermal stability related to PE. Deconvolution of derivative thermogravimetry (DTG) peaks displayed to be an important tool during kinetics analysis providing understanding and reliable data which affords excellent fits between theoretical and experimental data. In plots acquired using ASTM E698 the degradation activation energy (Ea) increased along with the degradation; morphological and structural changes are suggested in the higher Ea range. Among investigated compounds, 0.5XPE presented the best performance, that is, the greatest thermal stability in both atmospheres.
Thiazole‐based SARS‐CoV‐2 protease (COV Mpro) inhibitors: Design, synthesis, enzyme inhibition, and molecular modeling simulations
Authors: Elsayed Reham W. , Sabry Mohamed A. , El‐Subbagh Hussein I. , Bayoumi Said M. , El‐Sayed Selwan M. 
Published: May 2022

AbstractAs an attempt to contribute to the efforts of combating the pandemic virus severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2) responsible for COVID‐19, new analogs of the repurposed drug nitazoxanide which showed promising inhibitory efficacy on a viral protease enzyme were designed, synthesized and evaluated for their inhibitory activity on the main protease of the SARS‐CoV‐2 virus, using the COV2‐3CL protease inhibition assay. The obtained results showed that the N‐(substituted‐thiazol‐2‐yl)cinnamamide analogs 19, 20, and 21 were the most active compounds with IC50 values of 22.61, 14.7, 21.99 µM, respectively, against the viral protease compared to the reference drugs, nitazoxanide, and lopinavir. Molecular modeling studies showed binding interactions of 19, 20, and 21 with hydrogen bonds to Gln189 and Glu166, arene–arene interaction between the thiazole moiety and His41, and other hydrophobic interactions between the ethene spacer moiety and Asn142. Moreover, an extra arene–arene interaction between substituted benzo[d]thiazole and His41 was observed regarding compounds 19 and 21. Surface mapping and flexible alignment proved the structural similarity between the new drug candidates and nitazoxanide. Compliance of the new compounds to Lipinski's rule of five was investigated and absorption, distribution, metabolism, excretion, and toxicology data were predicted. The newly synthesized compounds are promising template ligands for further development and optimization.
A new series of thiosemicarbazone‐based anti‐inflammatory agents exerting their action through cyclooxygenase inhibition
Authors: Altıntop Mehlika D. , Sever Belgin , Akalın Çiftçi Gülşen , Ertorun İpek , Alataş Özkan , Özdemir Ahmet 
Published: May 2022

AbstractIn an endeavor to identify potent anti‐inflammatory agents, new thiosemicarbazones (TSCs) incorporated into a diaryl ether framework (2a–2l) were prepared and screened for their in vitro inhibitory effects on cyclooxygenases (COXs). 4‐[4‐(Piperidin‐1‐ylsulfonyl)phenyl]‐1‐[4‐(4‐cyanophenoxy)benzylidene]thiosemicarbazide (2c) was the most potent and selective COX‐1 inhibitor in this series, with an IC50 value of 1.89 ± 0.04 µM. On the other hand, 4‐[4‐(piperidin‐1‐ylsulfonyl)phenyl]‐1‐[4‐(4‐nitrophenoxy)benzylidene]thiosemicarbazide (2b) was identified as a nonselective COX inhibitor (COX‐1 IC50 = 13.44 ± 0.65 µM, COX‐2 IC50 = 12.60 ± 0.78 µM). Based on molecular docking studies, the diaryl ether and the TSC groups serve as crucial moieties for interactions with pivotal amino acid residues in the active sites of COXs. According to MTT test, compounds 2b and 2c showed low cytotoxic activity toward NIH/3T3 cells. Their in vivo anti‐inflammatory and antioxidant potencies were also assessed using the lipopolysaccharide‐induced sepsis model. Compounds 2b and 2c diminished high‐sensitivity C‐reactive protein, myeloperoxidase, nitric oxide, and malondialdehyde levels. Both compounds also caused a significant decrease in aspartate aminotransferase levels as well as alanine aminotransferase levels. In silico pharmacokinetic studies suggest that compounds 2b and 2c possess favorable drug‐likeness and oral bioavailability. It can be concluded that these compounds may act as orally bioavailable anti‐inflammatory and antioxidant agents.
Molecular modeling and in vitro studies of gedunin a potent alpha‐amylase inhibitor and alpha‐glucosidase inhibitor
Authors: Dagar Priya , Mishra Abha 
Published: May 2022

AbstractThe present study explores the potential of the Azadirachta indica (Neem) plant parts (stem and bark) component gedunin for inhibition of alpha‐amylase and alpha glucosidase. In contrast, Methanol at 50 mg/ml and 65 mg/ml had the lowest IC50 in alpha glucosidase and alpha amylase with noncompetitive and mixed inhibition, respectively. Azadirachta indica seeds collected from ICAR showed anti‐diabetes activity in vitro and in vivo seeds collected were subjected to soxhlet and nonsoxhlet techniques followed by chromatography. HR‐LCMS, HPLC, and FTIR to comprehend phytoconstituents present in the extract were used to comprehend phytoconstituents present in the extract and showed the presence gedunin. Among many hits observed, gedunin was used for docking studies using ICM software and for molecular dynamic simulation using gromacs. The results show significant alpha‐amylase inhibitory activity and alpha glucosidase inhibitory activity and interaction of ligand targeting these enzymes, which can be used for cross‐validation, in vitro using ligplot maps and visualization.
First Fluorescent Acetylspermidine Deacetylation Assay for HDAC10 Identifies Selective Inhibitors with Cellular Target Engagement**
Authors: Herp Daniel , Ridinger Johannes , Robaa Dina , Shinsky Stephen A. , Schmidtkunz Karin , Yesiloglu Talha Z. , Bayer Theresa , Steimbach Raphael R. , Herbst‐Gervasoni Corey J. , Merz Annika , Romier Christophe , Sehr Peter , Gunkel Nikolas , Miller Aubry K. , Christianson David W. , Oehme Ina , Sippl Wolfgang , Jung Manfred 
Published: May 2022

AbstractHistone deacetylases (HDACs) are important epigenetic regulators involved in many diseases, especially cancer. Five HDAC inhibitors have been approved for anticancer therapy and many are in clinical trials. Among the 11 zinc‐dependent HDACs, HDAC10 has received relatively little attention by drug discovery campaigns, despite its involvement, e. g., in the pathogenesis of neuroblastoma. This is due in part to a lack of robust enzymatic conversion assays. In contrast to the protein lysine deacetylase and deacylase activity of most other HDAC subtypes, it has recently been shown that HDAC10 has strong preferences for deacetylation of oligoamine substrates like acetyl‐putrescine or ‐spermidine. Hence, it is also termed a polyamine deacetylase (PDAC). Here, we present the first fluorescent enzymatic conversion assay for HDAC10 using an aminocoumarin‐labelled acetyl‐spermidine derivative to measure its PDAC activity, which is suitable for high‐throughput screening. Using this assay, we identified potent inhibitors of HDAC10‐mediated spermidine deacetylation in vitro. Based on the oligoamine preference of HDAC10, we also designed inhibitors with a basic moiety in appropriate distance to the zinc binding hydroxamate that showed potent inhibition of HDAC10 with high selectivity, and we solved a HDAC10‐inhibitor structure using X‐ray crystallography. We could demonstrate selective cellular target engagement for HDAC10 but a lysosomal phenotype in neuroblastoma cells that was previously associated with HDAC10 inhibition was not observed. Thus, we have developed new chemical probes for HDAC10 that allow further clarification of the biological role of this enzyme.
Bell’s palsy with preeclampsia in pregnancy
Authors: Dorjey Yeshey 
Published: May 2022

AbstractBell's palsy in pregnancy is not frequently seen. The association of preeclampsia with Bell's palsy is reported in the research, however, the exact link between Bell's palsy and preeclampsia is unknown. The treatment of Bell's palsy during the pregnancy is difficult and controversial. We report two cases of Bell's palsy with preeclampsia diagnosed during the third trimester of the pregnancy. The first case was diagnosed with Bell's palsy with severe preeclampsia with placental abruption with fetal distress; the pregnancy was terminated by cesarean section. Another case was diagnosed with Bell's palsy with mild preeclampsia. She had a spontaneous vaginal delivery at term. Both the cases achieved complete recovery from Bell's palsy after treatment with corticosteroid and antiviral drugs. Every obstetrician should be able to recognize Bell's palsy in pregnancy and initiate early treatment with corticosteroid and mount surveillance for preeclampsia.
Electrochemical Behaviour and Chemical Species of Sm(II) in AlCl3‐NaCl with Different Lewis Acidity
Authors: Chen Jiazhuang , Zhong Yuke , Liu Yalan , Zhang Lei , Li Mei , Han Wei , Chai Zhifang , Shi Weiqun 
Published: May 2022

AbstractAlCl3‐NaCl was utilized as an electrolyte in this work due to its low melting point and Lewis acidity, in which samarium exists in two oxidation states, Sm(III) and Sm(II), resulting in unique electrochemical behaviours. Sm metal dissolves in AlCl3‐NaCl melt to form SmCl2, which is verified by electrochemical and spectroscopic techniques. As the Lewis acidity of the melt increases, the diffusion coefficient of Sm(II) gradually increases, and the activation energy of diffusion decreases. Moreover, an additional co‐reduction peak of Sm3+ and AlCl4− is observed to be more positive than that of Al(0)/Al(III) in Lewis basic melt, which may be tightly correlated with the variation of Sm(II) coordination in AlCl3‐NaCl melt and ligand variation from Cl− to AlCl4− and Al2Cl7− as the Lewis acidity of the AlCl3‐NaCl melt increases, according to the in situ electronic absorption spectra of Sm in this melt.
Macrocyclic Cavitand β‐Cyclodextrin Inhibits the Alcohol‐Induced Trypsin Aggregation
Authors: Pramanik Ushasi , Khamari Laxmikanta , Rai Saurabh , Mahato Paritosh , Nandy Atanu , Yadav Rahul , Agrawal Sameeksha , Mukherjee Saptarshi 
Published: May 2022

AbstractTrypsin, the most abundant pancreatic protein, aids in protein digestion by hydrolysis and exhibits aggregation propensity in presence of alcohol, which can further lead to pancreatitis and eventually pancreatic cancer. Herein, by several experimental and theoretical approaches, we unearth the inhibition of alcohol‐induced aggregation of Trypsin by macrocyclic cavitand, β‐cyclodextrin (β‐CD). β‐CD interacts with the native protein and shows inhibitory effect in a dose dependent manner. Moreover, the secondary structures and morphologies of Trypsin in presence of β‐CD also clearly emphasize the inhibition of fibril formation. From Fluorescence Correlation Spectroscopy, we observed an enhancement in diffusion time of Nile Red with ∼2.5 times increase in hydrodynamic radius, substantiating the presence of fibrillar structure. Trypsin also shows reduction in its functional activity due to alcohol‐induced aggregation. Our simulation data reports the probable residues responsible for fibril formation, which was validated by molecular docking studies.
Paradoxical immunodeficiencies—When failures of innate immunity cause immunopathology
Authors: Kolter Julia , Henneke Philipp , Groß Olaf , Kierdorf Katrin , Prinz Marco , Graf Laura , Schwemmle Martin 
Published: May 2022

AbstractInnate immunity facilitates immediate defense against invading pathogens throughout all organs and tissues but also mediates tissue homeostasis and repair, thereby playing a key role in health and development. Recognition of pathogens is mediated by germline‐encoded PRRs. Depending on the specific PRRs triggered, ligand binding leads to phagocytosis and pathogen killing and the controlled release of immune‐modulatory factors such as IFNs, cytokines, or chemokines. PRR‐mediated and other innate immune responses do not only prevent uncontrolled replication of intruding pathogens but also contribute to the tailoring of an effective adaptive immune response. Therefore, hereditary or acquired immunodeficiencies impairing innate responses may paradoxically cause severe immunopathology in patients. This can occur in the context of, but also independently of an increased microbial burden. It can include pathogen‐dependent organ damage, autoinflammatory syndromes, and neurodevelopmental or neurodegenerative diseases. Here, we discuss the current state of research of several different such immune paradoxes. Understanding the underlying mechanisms causing immunopathology as a consequence of failures of innate immunity may help to prevent life‐threatening disease.
Profiling of polar ionogenic metabolites in Polish wines by capillary electrophoresis‐mass spectrometry
Authors: van Mever Marlien , Fabjanowicz Magdalena , Mamani‐Huanca Maricruz , López‐Gonzálvez Ángeles , Płotka‐Wasylka Justyna , Ramautar Rawi 
Published: May 2022

AbstractThe composition of wine is determined by a complex interaction between environmental factors, genetic factors (i.e., grape varieties), and winemaking practices (including technology and storage). Metabolomics using NMR spectroscopy, GC‐MS, and/or LC‐MS has shown to be a useful approach for assessing the origin, authenticity, and quality of various wines. Nonetheless, the use of additional analytical techniques with complementary separation mechanisms may aid in the deeper understanding of wine's metabolic processes. In this study, we demonstrate that CE‐MS is a very suitable approach for the efficient profiling of polar ionogenic metabolites in wines. Without using any sample preparation or derivatization, wine was analyzed using a 10‐min CE‐MS workflow with interday RSD values for 31 polar and charged metabolites below 3.8% and 23% for migration times and peak areas, respectively. The utility of this workflow for the global profiling of polar ionogenic metabolites in wine was evaluated by analyzing different cool‐climate Polish wine samples.
Performance of modified generalized quadrature spatial modulation over correlated fading channels with imperfect channel information
Authors: Gunde Kiran , Sundru Anuradha 
Published: May 2022

AbstractA generalized version of the quadrature spatial modulation (QSM) scheme is called a modified generalized QSM (mGQSM), which is proposed to enhance the spectral efficiency of QSM by considering multiple radio frequency chains. In QSM, the in‐phase and quadrature dimensions are used to transmit the data symbols. Using the QSM transmission principle, the mGQSM scheme can transmit the data symbols on different antennas ranging from to . Moreover, the proposed scheme provides an additional one bit data rate when compared to generalized QSM (GQSM). This paper presents the performance of mGQSM under imperfect channel conditions over correlated Rayleigh, Rician, and Nakagami‐m fading channels. For the computer simulations, we assume and various fading parameters for the Rician and Nakagami channels. The error performances of the mGQSM, GQSM, and QSM schemes are evaluated using the maximum‐likelihood (ML) detector. Under imperfect channel conditions, the mGQSM and QSM schemes are examined and compared. Furthermore, a low complexity ordered block minimum mean‐squared error (OB‐MMSE) detector is employed for the reduced‐codebook mGQSM (RC‐mGQSM), which achieves near‐ML performance with reduced complexity.