bluuebunny/crossref_metadata_2025_split huggingface dataset:
A Bifunctional Zwitterion‐Modified Porphyrin for Photodynamic Nondestructive Tooth Whitening and Biofilm Eradication
Authors: Zhang Hao , Zhu Yingnan , Li Yi , Qi Xiaoyu , Yang Jing , Qi Haishan , Li Qingsi , Ma Yiming , Zhang Ye , Zhang Xu , Zhang Lei 
Published: July 2021

AbstractTooth staining and biofilm formation are major challenges for dental healthcare around the world. Herein, a bifunctional photodynamic dental therapy (PDDT) strategy is designed based on zwitterion‐modified porphyrin (ZMP) prepared by the conjugation of protoporphyrin IX (PP) and a superhydrophilic zwitterion moiety for tooth whitening and biofilm eradication. The electron donor–acceptor structure and water solubility of ZMP increases its reactive oxygen species output to ≈8 times compared with PP under purple light irradiation. Results show that this new strategy can not only nondestructively whiten teeth by degrading the chromogen, but also eradicate ≈95% of the biofilm by disintegrating the extracellular polymeric substances. This study highlights the superiority of ZMP as a photosensitizer and opens new avenues in exploring PDDT for clinical dentistry to whiten teeth and treat biofilm‐induced dental diseases.
Oxygen‐Incorporated NiMoP Nanotube Arrays as Efficient Bifunctional Electrocatalysts For Urea‐Assisted Energy‐Saving Hydrogen Production in Alkaline Electrolyte
Authors: Jiang Hao , Sun Mingzi , Wu Shuilin , Huang Bolong , Lee Chun‐Sing , Zhang Wenjun 
Published: July 2021

AbstractTo couple hydrogen evolution reaction (HER) with urea oxidation reaction (UOR) is a promising approach to produce H2 with reduced energy consumption. However, the development of a low‐cost and high‐performance bifunctional electrocatalyst toward HER and UOR is still a challenge. In this work, oxygen‐incorporated nickel molybdenum phosphide nanotube arrays are synthesized on nickel foam (O‐NiMoP/NF) via electrodeposition accompanied with in‐situ template etching. Benefiting from the modulated electronic structure and the nanotube array architecture of O‐NiMoP, the self‐supporting O‐NiMoP/NF electrodes demonstrate highly efficient bifunctional catalytic activity toward HER and UOR. Particularly, in the HER and UOR (HER||UOR) coupled system for H2 production, a significantly reduced cell voltage of 1.55 V is obtained at the current density of 50 mA cm–2, which is about 300 mV lower than that of the conventional water electrolysis. Density functional theory calculations reveal that the remarkable HER and UOR activities originated from the Ni sites with the modulated electronic environment induced by Mo, P and O atoms, which facilitate the water dissociation during HER and balance the adsorption/desorption of the intermediates during UOR. The development of Ni‐based phosphides nanotube arrays as a bifunctional electrocatalyst in HER||OER system provides a new approach enabling energy‐saving H2 production.
Dynamically Deformable Protein Delivery Strategy Disassembles Neutrophil Extracellular Traps to Prevent Liver Metastasis
Authors: Zhu Lianghan , Li Zhaoting , Liu Ning , Sun Honghao , Wang Yixin , Sun Minjie 
Published: July 2021

AbstractNeutrophil extracellular traps (NETs), consisting of chromatin DNA filaments coated with granule proteins, promote metastasis by enhancing tumor cell migration to distant organs. Recent studies indicate that NETs adhere to cancer cell membranes and enhance cell motility significantly to induce liver metastasis in patients with breast and colon cancers. Herein, a dynamically deformable protein delivery strategy is developed to prevent liver metastasis by disassembling NETs. Specifically, poly amino acid conjugating with polyethylene glycol (PAAP) is explored and synthesized for DNase‐1 delivery. Notably, PAAP/DNase‐1 degrades chromatin to induce apoptosis, followed by cell membrane rupture and remaining DNase‐1 releases to the extracellular. More importantly, the released DNase‐1 disassembles NET‐DNA to prevent liver metastasis induced by NET. In all, PAAP/DNase‐1 treatment not only suppresses tumor growth by degrading intracellular chromatin, but also prevents the liver metastasis by disassembling the NET‐NDA. This strategy may provide brand‐new inspiration to prevent the liver metastasis fundamentally in patients with metastatic colon and breast cancer.
Highly Sensitive Narrowband Photomultiplication‐Type Organic Photodetectors Prepared by Transfer‐Printed Technology
Authors: Zhao Zijin , Liu Ming , Yang Kaixuan , Xu Chunyu , Guan Yunxia , Ma Xiaoling , Wang Jian , Zhang Fujun 
Published: July 2021

AbstractNarrowband photomultiplication‐type organic photodetectors (PMOPDs) are realized with poly(3‐hexylthiophene‐2,5‐diyl) (P3HT) as the optical field adjusting (OFA) layer and transfer‐printed P3HT: [6,6]‐phenyl‐C71‐butyric acid methyl ester (PC71BM) (50:1, w/w) as the photomultiplication (PM) layer. The thickness of the OFA layers is adjusted to optimize interfacial trapped electron distribution and density, which determines the external quantum efficiency (EQE) and spectral response range of PMOPDs. Narrowband PMOPDs with 2.5 µm thick P3HT as the OFA layer exhibit two narrow response peaks at 350 and 660 nm, and the corresponding EQE values at 350 and 660 nm are 180% and 760% under an applied bias of −20 V. A wide bandgap polymer poly[N,N′‐bis(4‐butylphenyl)‐N,N′‐bis(phenyl)benzidine] (P‐TPD) is deliberately incorporated into OFA layer for adjusting interfacial trapped electron distribution near Al electrode. Narrowband PMOPDs exhibit only one response peak at 660 nm with the enhanced EQE value of 1120% under the same bias. The enhanced EQE of PMOPDs with P‐TPD is primarily attributed to the increased hole tunneling injection and transport, which can be ascribed to the enhanced trapped electron density near the Al electrode and the improved hole mobility, respectively. Clearly resolved images can be obtained from the imaging system with the narrowband PMOPDs as sensing pixel without any current preamplifier, indicating the promising potential of PMOPDs in imaging sense.
Biochemical and Structural Characterization of an (R)‐Selective Transaminase in the Asymmetric Synthesis of Chiral Hydroxy Amines
Authors: Li Fulong , Liang Youxiang , Wei Yuwen , Zheng Yukun , Du Yan , Yu Huimin 
Published: July 2021

AbstractAn (R)‐selective transaminase RbTA with excellent stereoselectivity (>99% ee) in the asymmetric amination of hydroxy ketones was identified. Biochemical characterization showed that RbTA exhibited the highest activity toward 4‐hydroxy‐2‐butanone among reported enzymes, and that it has broad substrate specificity, including for aliphatic, aromatic, and alicyclic ketones. Crystallization of RbTA were performed, as were molecular docking and mutagenesis studies. Residue Tyr125 plays a key role in substrate recognition by forming a hydrogen bond with hydroxy ketone. The applicability of the enzyme was determined in preparative‐scale synthesis of (R)‐3‐amino‐1‐butanol, demonstrating the potential of RbTA as a green biocatalyst for production of value‐added chiral hydroxy amines. This study provides an efficient tool for enzymatic synthesis of chiral hydroxy amines, as well as structural insight into substrate recognition by transaminases in the asymmetric amination of hydroxy ketones.magnified image
Biochar affects soil water content but not soybean yield in a sandy southeastern U.S. soil
Authors: Reyes‐Cabrera Joel , Erickson John E. , Leon Ramon G. 
Published: July 2021

AbstractDrought is the greatest abiotic cause of soybean [Glycine max (L.) Merr.] yield loss in rainfed systems in the United States. Preplant incorporation of powdery biochar to soil cultivated with soybean in these water‐stressed regions presents the potential to increase volumetric soil water content (VSWC) between rainfall events and ameliorate the impact of intermittent water stress. However, VSWC and the above‐ and belowground response of soybean to biochar amendment are not well understood. This 2‐yr field study (2014–2015) evaluated the effectiveness of incorporating powdery (325 μm) biochar to 0.2‐m soil depth to increase soil water storage in a coarse‐textured soil in the southeastern United States. Soybean yield, aboveground biomass accumulation, root morphology, and VSWC in the soil profile to 1‐m depth were assessed under three biochar rates (0, 2.5, and 10 Mg ha–1) and two water treatments (rainfed and irrigated). In 2014, application of 10 Mg biochar ha–1 increased the cumulative soil water storage in the top 1‐m soil depth. Biochar application did not affect soybean yield or root morphology. Biochar only elicited changes in fresh weight of pods during reproductive stages, which indicates biochar's limited benefit to the water status of this shoot component. Irrigation increased yield by 28% compared with the rainfed treatment. Our study provides evidence that field application of biochar to soybean may be a sustainable practice to sequester recalcitrant C in the soil when biochar is available to producers, but its benefits on protecting soybean yield from water stress might depend on other factors such as soil texture, rainfall amount, and frequency.
Molecular dynamics simulations of heterogeneous hydrogen bond environment in hydrophobic deep eutectic solvents
Authors: Abbas Usman L. , Qiao Qi , Nguyen Manh Tien , Shi Jian , Shao Qing 
Published: July 2021

AbstractHydrophobic deep eutectic solvents (DESs) have emerged as excellent extractants. Their performance depends on the heterogeneous hydrogen bond environment formed by multiple hydrogen bond donors and acceptors. Understanding this heterogeneous hydrogen bond environment can help develop principles for designing high‐performance DESs for extraction and other separation applications. We investigate the structure and dynamics of hydrogen bonds in eight hydrophobic DESs formed by decanoic acid, menthol, thymol, and lidocaine using molecular dynamics simulations. The results show the diversity of hydrogen bonds in the eight DESs and their impact on diffusivity and molecular association. Each DES possesses four to six types of hydrogen bonds and one or two of them overwhelm the others in quantity and lifetime. The dominating hydrogen bonds determine whether the DESs are governed by intra‐ or inter‐component associations. The component diffusivity presents an inverse relationship with the hydrogen bond strength.
Pt–calcium cobaltate enables sorption‐enhanced steam reforming of glycerol coupled with chemical‐looping CH4 combustion
Authors: Li Hanke , Dang Chengxiong , Li Yuhang , Yang Guangxing , Cao Yonghai , Wang Hongjuan , Peng Feng , Yu Hao 
Published: July 2021

AbstractSorption‐enhanced steam reforming (SESR) process is usually highly energy intensive in producing high‐purity hydrogen. Herein, the sorbent decarbonation was conducted in the presence of O2 to enable the exothermic reaction between CaO and CoOx to form calcium cobaltate (CCO). By utilizing CCO as oxygen carrier (OC), the chemical‐looping methane combustion was employed prior to the SESR of glycerol (SESRG), by which CCO was prereduced to Co catalysts and CaO sorbent, thereby significantly improving the H2 yield from SESRG. With a Pt‐doped CCO acting as precatalyst, CO2 sorbent, and OC, we realized 70% CH4 conversion and 96 vol% H2 with 120% yield (based on glycerol) for 20 cycles, and the excess H2 was due to steam gasification of coke. The promoting effects of Pt toward CH4 conversion and H2 production were rationalized by CH4 temperature‐programmed reduction, X‐ray photoelectron spectroscopy, scanning electron microscopy, and transmission electron microscopy. Our results demonstrate the feasibility of process integration enabled by multifunctional materials.
Enantioselective Synthesis of Spiro‐oxiranes: An Asymmetric Addition/Aldol/Spirocyclization Domino Cascade
Authors: Choo Ken‐Loon , Mirabi Bijan , Demmans Karl Z. , Lautens Mark 
Published: July 2021

AbstractEnantioenriched spiro‐oxiranes bearing three contiguous stereocenters were synthesized using a rhodium‐catalyzed asymmetric addition/aldol/spirocyclization sequence. Starting from a linear substrate, the cascade enabled the formation of a spirocyclic framework in a single step. sp2‐ and sp‐hybridized carbon nucleophiles were found to be competent initiators for this cascade, giving arylated or alkynylated products, respectively. Derivatization studies demonstrated the synthetic versatility of both the epoxide and the alkyne moieties of the products. DFT calculations were used to reconcile spectroscopic discrepancies observed between the solution‐ and solid‐state structures of the products.
2D Porphyrinic Metal–Organic Framework Nanosheets as Multidimensional Photocatalysts for Functional Materials
Authors: Zhang Liwen , Ng Gervase , Kapoor‐Kaushik Natasha , Shi Xiaobing , Corrigan Nathaniel , Webster Richard , Jung Kenward , Boyer Cyrille 
Published: July 2021

AbstractUltrathin porphyrinic 2D MOFs, ZnTCPP nanosheets (TCPP: 5,10,15,20‐(tetra‐4‐carboxyphenyl) porphyrin) were employed as heterogeneous photocatalysts to activate PET‐RAFT polymerization under various wavelengths ranging from violet to orange light. High polymerization rates, oxygen tolerance, and precise temporal control were achieved. The polymers showed narrow molecular weight distributions and good chain‐end fidelity. The 2D ZnTCPP nanosheets were applied as photocatalysts in stereolithographic 3D printing in an open‐air environment under blue light to yield well‐defined 3D printed objects. Apart from providing an efficient catalytic system, 2D ZnTCPP nanosheets reinforced the mechanical properties of the 3D printed materials. The presence of ZnTCPP embedded in the materials conferred effective antimicrobial activity under visible light by production of singlet oxygen, affording 98 % and 93 % anti‐bacterial efficiency against Gram‐positive and Gram‐negative bacteria, respectively.
Nanomediator–Effector Cascade Systems for Amplified Protein Kinase Activity Imaging and Phosphorylation‐Induced Drug Release In Vivo
Authors: Zheng Fenfen , Meng Tiantian , Jiang Difei , Sun Jiamin , Yao Haiyang , Zhu Jun‐Jie , Min Qianhao 
Published: July 2021

AbstractProtein kinases constitute a rich pool of biomarkers and therapeutic targets of tremendous diseases including cancer. However, sensing kinase activity in vivo while implementing treatments according to kinase hyperactivation remains challenging. Herein, we present a nanomediator–effector cascade system that can in situ magnify the subtle events of kinase‐catalyzed phosphorylation via DNA amplification machinery to achieve kinase activity imaging and kinase‐responsive drug release in vivo. In this cascade, the phosphorylation‐mediated disassembly of DNA/peptide complex on the nanomediators initiated the detachment of fluorescent hairpin DNAs from the nanoeffectors via hybridization chain reaction (HCR), leading to fluorescence recovery and therapeutic cargo release. We demonstrated that this nanosystem simultaneously enabled trace protein kinase A (PKA) activity imaging and on‐demand drug delivery for inhibition of tumor cell growth both in vitro and in vivo, affording a kinase‐specific sense‐and‐treat paradigm for cancer theranostics.
Reversible and Irreversible [2+2] Cycloaddition Reactions of Heteroallenes to a Gallaphosphene
Authors: Sharma Mahendra K. , Wölper Christoph , Haberhauer Gebhard , Schulz Stephan 
Published: July 2021

Abstract[2+2] Cycloaddition reactions of gallaphosphene L(Cl)GaPGaL 1 (L=HC[C(Me)N(2,6‐i‐Pr2C6H3)]2) with carbodiimides [C(NR)2; R=i‐Pr, Cy] and isocyanates [RNCO; R=Et, i‐Pr, Cy] yielded four‐membered metallaheterocycles LGa(Cl)P[μ‐C(X)NR]GaL (X=NR, R=i‐Pr 2, Cy 3; X=O, R=Et 4, i‐Pr 5, Cy 6). Compounds 4–6 reversibly react with CO2 via [2+2] cycloaddition at ambient temperature to the six‐membered metallaheterocycles LGa(Cl)P[μ‐C(O)O]‐μ‐C(O)N(R)GaL (R=Et 7, i‐Pr 8, Cy 9). Compounds 2–9 were characterized by IR and heteronuclear (1H, 13C{1H}, 31P{1H}) NMR spectroscopy and elemental analysis, while quantum chemical calculations provided a deeper understanding on the energetics of the reactions.
Effect of adding different silane coupling agents on metal friction and wear in mixing process
Authors: Han Deshang , Pan Yi , Xue Junxiu , Yu Benhui , Yan Gang , Wang Chuansheng , Wang Kongshuo , Pan Yiren 
Published: July 2021

AbstractThe function of silane coupling agent in rubber mixing field is to combine inorganic matrix with rubber organic matrix. Silica is commonly used in the rubber mixing field to strengthen rubber. The size and amount of silica aggregates in the mixing process are important factors affecting the wear of the mixing chamber. The wear of the mixing chamber would lead to a increasing gap between the mixer chamber and the rotor, which caused the mixing efficiency reducing. It also affected the dispersion effect, then affected the mechanical and physical properties of the vulcanized rubber. In this paper, the effects of rubber compound on metal friction and wear were studied by using four silane coupling agents commonly used in rubber mixing field. The experiment was carried out at 15°C, and the attention should be paid to drying during sample preparation to avoid the deviation of the experiment caused by hydrolysis of silane coupling agent. The results showed that silanization reaction occured between silica and silane coupling agent in the mixing process. The mixing temperature was usually maintained at 145 to 155°C for 1 min in the mixer, and the silanization reaction rate was the fastest during this time. We took this rubber compound as the research object and studied the friction and wear of the rubber compound on the mixing chamber in the mixing process. The products of the silylation reaction are alcohol and water. This paper studies the corrosion and abrasion of the mixing chamber by water at high temperatures. In the mixing process, abrasive wear was the main wear form, but the corrosion wear caused by high temperature steam still occupied a large proportion.
Chemical treatment of grafted rubber‐based conductive polymer film for homogeneity improvement
Authors: Khong Choy‐Hung , Chia Min‐Rui , Ahmad Ishak , Phang Sook‐Wai 
Published: July 2021

AbstractConductive polymer film that possess stable electrical conductivity and good mechanical performance was prepared with the incorporation of polyaniline (PAni) and carboxymethyl cellulose (CMC) in grafted rubber (MG49) matrix was synthesized in this research study. PAni was synthesized through the chemical oxidation process while CMC was produced using the carboxymethylation reaction. Besides, conductive polymer films of MG 49/PAni/CMC were synthesized using ex‐situ polymerization. The optimum reinforcement of CMC in the polymer films was proven through UTM analysis at 8% CMC loading with tensile strength and Young Modulus of 12.1 and 630 MPa, respectively. The chemical interaction, crystallinity, thermal stability, and morphology behaviors of the conductive polymer films before and after chemical modifications were confirmed by FTIR, XRD, TGA, and SEM analyses. Chemical modification by the introduction of silane coupling agent into conductive polymer films significantly enhances the homogeneity of the composites by giving a stable and narrow range of electrical conductivity with the value of 6.931 × 10−7–8.768 × 10−7 S cm−1. As conclusion, the mechanical performance, and electrical conductivity of MG49/PAni/CMC(8%)‐TMMS is more homogenous and fulfils the requirements of conductive polymer film that can be potentially applied in the flexible conductors of stretchable electronics.
Treatment effect and mechanism of Fu's subcutaneous needling among patients with shoulder pain: A retrospective pilot study
Authors: Bao Xiao , Wang Ming‐Hong , Liu Howe , Shi Hong‐Fei , Salem Yasser , Xu Shu , Zhu Zhi‐Min , Xie Ju‐Ying , Yang Quan 
Published: July 2021

AbstractFu's subcutaneous needling (FSN) is a new acupuncture therapy developed from acupuncture and Traditional Chinese Medicine models. The aim of this study was to investigate the effect of FSN on shoulder pain. In this retrospective comparative study, patient case files with shoulder pain (Group A) treated with FSN were analyzed and compared with the same number of patients with shoulder pain (Group B) treated with conventional acupuncture and physical therapy. Motion‐related pain (MRP), pain under pressure (PUP), and Range of motion (ROM) were collected before and after intervention. In the 68 patients, there were 39 males and 29 females, aged 21–53 years old (mean ± SD = 36.4 ± 8.15) with onset time ranging from 1 day to 7 days (mean ± SD = 3.15 ± 1.73). MRP, PUP, and ROM scores were improved after FSN intervention (p < .05). There were significant differences between group A and group B in MRP, PUP, and ROM scores after FSN intervention and 1 week follow‐up (p < .05). No adverse events, such as fainting and sharp pain, occurred during the treatment process. FSN can be an effective rehabilitation intervention for improving shoulder pain and shoulder range of motion.
Leishmanicidal and cytotoxic activities and 4D‐QSAR of 2‐arylidene indan‐1,3‐diones
Authors: de Souza Ana P. M. , Costa Maria C. A. , de Aguiar Alex R. , Bressan Gustavo C. , de Almeida Lima Graziela D. , Lima Wallace P. , Borsodi Maria P. G. , Bergmann Bartira R. , Ferreira Márcia M. C. , Teixeira Róbson R. 
Published: July 2021

AbstractThe indan‐1,3‐dione and its derivatives are important building blocks in organic synthesis and present important biological activities. Herein, the leishmanicidal and cytotoxicity evaluation of 16 2‐arylidene indan‐1,3‐diones is described. The compounds were evaluated against the leukemia cell lines HL60 and Nalm6, and the most effective ones were 2‐(4‐nitrobenzylidene)‐1H‐indene‐1,3(2H)‐dione (4) and 4‐[(1,3‐dioxo‐1H‐inden‐2(3H)‐ylidene)methyl]benzonitrile (10), presenting IC50 values of around 30 µmol/L against Nalm6. The leishmanicidal activity was assessed on Leishmania amazonensis, with derivative 4 (IC50 = 16.6 µmol/L) being the most active. A four‐dimensional quantitative structure–activity analysis (4D‐QSAR) was applied to the indandione derivatives, through partial least‐squares regression. The statistics presented by the regression models built with the selected field descriptors of Coulomb (C) and Lennard‐Jones (L) nature, considering the activities against L. amazonensis, HL60, and Nalm6 leukemia cells, were, respectively, R2 = 0.88, 0.92, and 0.98; Q2 = 0.83, 0.88, and 0.97. The presence of positive Coulomb descriptors near the carbonyl groups indicates that these polar groups are related to the activities. Besides, the presence of positive Lennard‐Jones descriptors close to substituents R3 or R1 indicates that bulky nonpolar substituents in these positions tend to increase the activities. This study provides useful insights into the mode of action of indandione derivatives for each biological activity involved.