bluuebunny/crossref_metadata_2025_split huggingface dataset:
Late Transition Metal Doped MXenes Showing Superb Bifunctional Electrocatalytic Activities for Water Splitting via Distinctive Mechanistic Pathways
Authors: Anand Rohit , Nissimagoudar Arun S. , Umer Muhammad , Ha Miran , Zafari Mohammad , Umer Sohaib , Lee Geunsik , Kim Kwang S. 
Published: November 2021

AbstractMXenes have been widely used as substrates of hybrid electrocatalysts for water splitting due to their stability and metallic properties. However, tuning MXenes towards superb hydrogen/oxygen evolution reaction (HER/OER) activity has remained elusive. Using first‐principles calculations along with machine learning (ML) based descriptors, it is shown that late transition metal doping is able to significantly promote HER/OER activities. Both single‐atom adsorption onto a stable hollow site above the outer oxygen layer single‐atom catalyst 1 (SAC1), and single‐atom replacement at a sub‐surface metal layer (SAC2) are considered. An adsorbate evolving mechanism (AEM) is preferred for SAC1, while the increased M‐O bond covalency for SAC2 makes lattice oxygen mechanism (LOM) favored. It is found that a single Ni or Co atom embedded into MXenes provides a suitable number of electrons for optimal AEM and raises the O 2p band towards activated LOM. The stability and superb bifunctional catalytic capability of MXene combinations (Ni‐doped Sc3N2O2 and Ni‐doped Nb3C2O2) towards both HER and OER are demonstrated. The electronic and geometric descriptors used in the ML analysis work universally for classification of high‐performing HER/OER catalysts. This work provides a rational strategy for promoting bifunctional electrocatalytic activities based on low‐cost MXenes metals.
Heterojunction Engineering and Ideal Factor Optimization Toward Efficient MINP Perovskite Solar Cells
Authors: Wang Jiahao , Fu Shiqiang , Huang Like , Lu Yang , Liu Xiaohui , Zhang Jing , Hu Ziyang , Zhu Yuejin 
Published: November 2021

AbstractThe pursuit of high power conversion efficiency (PCE) and cost‐effective perovskite solar cells (PSCs) has spawned many innovative device structure designs. Compared with the traditional NIP type PSCs, electron transport layer (ETL) free PSCs have attracted growing attention due to their enormous potential in large area, low‐cost flexible application. However, there is still a lack of in‐depth understanding of the energy level arrangement indium tin oxide (ITO)/perovskite interface, resulting in poor device performance. Here, a metal/insulator/n‐type perovskite/p‐type spiro‐MeOTAD (MINP) structure is proposed to elaborate on the influence of the apparent work function and contact barrier change of the metal–semiconductor (MS) and metal–insulator–semiconductor (MIS) junction on the carrier transfer and collection. Common and easily available 5‐amino‐valeric acid is inserted into the ITO/perovskite interface to form an insulating dipole layer and to ensure quasi‐ohmic contact at the front interface. Consequently, the device changes from Schottky/PN cascade heterojunction type to a single PN heterojunction device with its ideal factor decreasing from 3.35 to 2.05. Accordingly, the champion device achieves 19.37% PCE with significantly increased Voc and FF compared to the pristine device. This work provides a facile and effective method to improve the application potential of novel ETL‐free PSCs.
Ultra‐Low Pt Loaded Porous Carbon Microparticles with Controlled Channel Structure for High‐Performance Fuel Cell Catalysts
Authors: Lee Young Jun , Kim Hee‐Eun , Lee Eoyoon , Lee Joonho , Shin Sangyong , Yun Hongseok , Kim Eun Ji , Jung Hanbit , Ham Hyung Chul , Kim Bumjoon J. , Lee Hyunjoo 
Published: November 2021

AbstractDeveloping a highly efficient and durable proton exchange membrane fuel cell (PEMFC) using a low amount of platinum is essential for minimizing the total cost. Herein, the development of high‐performance PEMFC catalysts is demonstrated using ultra‐low Pt loaded (1 wt%) porous carbon with controlled channel diameters (Dch = 13–63 nm), produced from block copolymer particles. The single cell based on the catalyst with the largest Dch of 63 nm yields an initial maximum power density of 1230 mW cm−2 and high durability showing 1120 mW cm−2 after 30 000 cycles under H2/O2 flow, which outperforms those of commercial Pt/C catalysts despite 1/20 Pt usage. Furthermore, the catalyst shows outstanding performance with 51 kW per gram of Pt (kW ) after 30 000 cycles in H2/air flow, which is the highest performance reported to date. The channel structure and large Dch of the porous particles are the keys to enhancing the power density by improving the proton and mass transport.
Anticancer activity and biomolecular interaction of Pt(II) complexes: Their synthesis, characterisation and DFT study
Authors: Mandal Saikat , Reddy B. Venkata P. , Mitra Ishani , Mukherjee Subhajit , Tarai Swarup Kumar , Bhaduri Rituparna , Pan Angana , Bose K. Jagadeesh C. , Ghosh Goutam Kr. , Moi Sankar Chandra 
Published: November 2021

AbstractCis‐[Pt (TEEDA)Cl2]; 1 (where TEEDA = N,N,N′‐triethylethylenediamine) was synthesised, and its SCXRD structure was determined. Complex 1 crystallises in the monoclinic space group I2/a; (z = 8) and unit cell parameters are a = 15.1919(4) Å; b = 9.6049(3) Å; c = 16.7825 Å; α = 90.00°; β = 94.784(3)° and γ = 90.00°. Complex 1 was hydrolysed to diaqua species cis‐[Pt (TEEDA)(H2O)2]2+; 2 L‐cysteine (L‐cys) and N‐acetyl‐L‐cysteine (N‐ac‐L‐cys) chelated complex cis‐[Pt (TEEDA)(L‐cys)]+ 3 and cis‐[Pt (TEEDA)(N‐ac‐L‐cys)] 4 were synthesised and characterised by spectroscopic methods. Kinetic study of substitution reactions of Complex 2 to Complexes 3 and 4 have been explored with the thiols L‐cys and N‐ac‐L‐cys, respectively. The theoretical study with density functional theory (DFT) has been considered to optimise the structures of Complexes 1–4 for HOMO–LUMO energy calculation, TD‐DFT simulation and natural bond orbital (NBO) analysis to support structural characterisation of the complexes. Various electronic properties, known as DFT‐based descriptors, have been calculated from frontier molecular orbital energies to correlate with the adduct formation aptitude of the complexes with DNA and BSA. The binding aptitude and binding mode of the complexes with DNA and BSA have been performed by UV‐Vis and spectrofluorometric titration methods. To observe the interaction of the complexes with CT‐DNA, gel electrophoresis experiment has been carried out. A molecular docking study of the complexes was performed with DNA and BSA. The anticancer activity and ROS generation of the complexes were investigated on different cancer cell lines and fibroblast cells with DCF‐DA using FITC filter.
Carbon quantum dots as a sensitive fluorescent probe for quantitation of pregabalin; application to real samples and content uniformity test
Authors: Abdel Hamid Mohamed A. , Mabrouk Mokhtar M. , Ahmed Hytham M. , Samy Bassant , Batakoushy Hany A. 
Published: November 2021

AbstractA novel optical nano‐sensor for the detection of pregabalin (PG) in its pharmaceutical (Lyrica®) capsules and biological samples was reported. For the fabrication of highly fluorescent carbon quantum dots (CQDts), a simple green hydrothermal approach was described, and ascorbic acid (AA) was used as a carbon source. The obtained CQDts were confirmed by spectroscopic characterization such as transmission electron microscopy (TEM) and Fourier‐transform infrared (FTIR) spectra. The synthesized CQDts were capped by alcohol to form yellow emitters, showing strong fluorescent emission at 524 nm, and excitation at 356 nm. The method is based on fluorescence quenching of CQDts in the presence of PG. The proposed analytical method was validated according to ICH guidelines. PG was successively assayed in the concentration range of 4.0 to 100 μg/ml). The detection and quantitation limits were 1.12 and 3.39 μg/ml, respectively. The proposed method could be used in both quality control and pharmacokinetic research for the studied drug.
Green and ecofriendly biosynthesis of selenium nanoparticles using Urtica dioica (stinging nettle) leaf extract: Antimicrobial and anticancer activity
Authors: Hashem Amr H. , Salem Salem S. 
Published: November 2021

AbstractBackground/Goal/AimPlant extract is affordable and does not require any particular conditions; rapid production of nanoparticles using plants offers more advantages than other approaches. Selenium nanoparticles (SeNPs) have received much attention in the last decade due to SeNPs diverse and different applications. Herein, this study aimed to biosynthesize SeNPs using aqueous extract of Urtica dioica leaf through green and ecofriendly method. Moreover to fully characterize SeNPs using different techniques, and to evaluate it for antimicrobial activity as well as anticancer activity.Main Methods and Major ResultsSeNPs were biosynthesis using aqueous leaf extract of U. dioica (stinging nettle). The biosynthesized SeNPs were characterized using UV–visible spectroscopy (UV–Vis), X‐ray diffraction (XRD), Fourier‐transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), energy dispersive electron spectroscopy (EDX), transmission electron microscopy (TEM), and thermal‐gravimetric analysis (TGA). Antimicrobial and anticancer activities of biosynthesized SeNPs were assessed. Results illustrated that SeNPs exhibited promising antibacterial activity against Gram‐positive and Gram‐negative bacteria, as well as unicellular and multi‐cellular fungi. Moreover, minimal‐inhibitory concentration (MIC) of SeNPs against Escherichia coli, Pseudomonas aeruginosa, Bacillus subtilis, and Staphylococcus aureus were 250, 31.25, and 500 μg mL−1, respectively, while were 62.5, 15.62, 31.25, and 7.81 μg mL−1 against Candida albicans, Aspergillus fumigatus, Aspergillus niger, and Aspergillus flavus, respectively. The cytotoxicity of SeNPs was performed on Vero normal‐cell line CCL‐81, where IC50 was 173.2 μg mL−1.Conclusions and ImplicationsFor the first time, aqueous stinging nettle leaf extract was utilized to biosynthesize SeNPs in a green method. SeNPs have outstanding antimicrobial‐activity against pathogenic bacterial and fungal strains. Moreover, SeNPs have promising anticancer activity against HepG2 cancerous cell line without cytotoxicity on Vero normal cell line. Finally, the biosynthesized SeNPs via aqueous extract of stinging nettle leaf exhibited potential antibacterial, antifungal, and anticancer action, making them useful in the medical field.
Composite silver nanosurfaces of dipole and quadrupole surface plasmon resonances for fluorescence enhancements
Authors: Lee Daedu , Song Gyounghyun , Pang Yoonsoo 
Published: November 2021

AbstractComposite silver colloidal films (SCFs) prepared with the binary mixtures of homogeneous silver nanoparticles of distinct particle size show strong fluorescence enhancements with 4‐dimethylamino‐4′‐nitrobiphenyl (DNBP). The small and large silver nanoparticles with an average diameter of 82 and 186 nm were chosen for the best spectral overlap between the dipole and quadrupole surface plasmon resonance bands of nanoparticles, respectively, and the emission band of DNBP. From the optimal fluorescence enhancements and strong changes of emission kinetics of DNBP, the composite SCFs of homogeneous silver nanoparticles can be applicable to the development of sensitive fluorescence probes for imaging and sensing purposes.
A ferret brain slice model of oxygen–glucose deprivation captures regional responses to perinatal injury and treatment associated with specific microglial phenotypes
Authors: Wood Thomas R. , Hildahl Kate , Helmbrecht Hawley , Corry Kylie A. , Moralejo Daniel H. , Kolnik Sarah E. , Prater Katherine E. , Juul Sandra E. , Nance Elizabeth 
Published: November 2021

AbstractOrganotypic brain slice models are an ideal technological platform to investigate therapeutic options for hypoxic‐ischemic (HI) brain injury, a leading cause of morbidity and mortality in neonates. The brain exhibits regional differences in the response to HI injury in vivo. This can be modeled using organotypic brain slices, which maintain three‐dimensional regional structures and reflect the regional differences in injury response. Here, we developed an organotypic whole hemisphere (OWH) slice culture model of HI injury using the gyrencephalic ferret brain at a developmental stage equivalent to a full‐term human infant in order to better probe region‐specific cellular responses to injury. Each slice encompassed the cortex, corpus callosum, subcortical white matter, hippocampus, basal ganglia, and thalamus. Regional responses to treatment with either erythropoietin (Epo) or the ketone body acetoacetate (AcAc) were highly heterogenous. While both treatments suppressed global injury responses and oxidative stress, significant neuroprotection was only seen in a subset of regions, with others displaying no response or potential exacerbation of injury. Similar regional heterogeneity was seen in the morphology and response of microglia to injury and treatment, which mirrored those seen after injury in vivo. Within each region, machine‐learning‐based classification of microglia morphological shifts in response to injury predicted the neuroprotective response to each therapy, with different morphologies associated with different treatment responses. This suggests that the ferret OWH slice culture model provides a platform for examining regional responses to injury in the gyrencephalic brain, as well as for screening combinations of therapeutics to provide global neuroprotection after injury.
Natural Product Diversification by One‐Step Biocatalysis using Human P450 3A4
Authors: Fessner Nico D. , Grimm Christopher , Srdič Matic , Weber Hansjörg , Kroutil Wolfgang , Schwaneberg Ulrich , Glieder Anton 
Published: November 2021

AbstractEfficient synthetic techniques for the diversification of natural products are incremental for drug discovery processes of the pharmaceutical industry because these complex bioactive compounds often require an adjustment of properties. Human liver P450 3A4, key player of the body's detoxification system and decisive factor of a drug's metabolic fate, is renowned for its broad substrate scope including many natural products. In this study, we investigated the synthetic potential of human P450 3A4 for the diversification of natural product classes and isolated the produced metabolites of six selected natural products at a preparative 100‐mg scale. Aided by efficient expression levels in P. pastoris, this whole‐cell biocatalyst was found to be highly effective at the intended job allowing the identification of a total of 31 authentic human metabolites, many of them for the first time. By revealing an unprecedented degree of diversification, this study extends the synthetic repertoire for efficient enzymatic natural product modification in a one‐step fashion and adds a completely new view to an old enzyme traditionally used for inhibition and toxicology studies.
Antiviral Peptides with in vivo Activity: Development and Modes of Action
Authors: Gao Bing , Zhao Dongdong , Li Lingmu , Cheng Zhigang , Guo Ye 
Published: November 2021

AbstractThe viral pandemic has resulted in a growing demand for antiviral drugs. The existing small‐molecule antiviral drugs are limited, due to their incidence of drug resistance and adverse side effects. As potential drugs, antiviral peptides have the benefits of high activity, high stability, and few side effects. Furthermore, the diversity of acquisition methods allows antiviral peptides to be quickly designed and yielded. The drug properties (such as high bioavailability and in vivo stability) of antiviral peptides can be improved by the developed modifications. Currently, two peptide antiviral drugs have been approved for the treatment of acquired immunodeficiency syndrome (AIDS). Many antiviral peptides have entered clinical trials for the treatment of diseases caused by viruses. In addition, new antiviral peptides are continuously being identified and validated against virus infections. Given the benefits of antiviral peptides, they will become major antiviral drugs to combat new outbreaks caused by unknown viruses in the future. This review provides an overview of recent developments in antiviral peptides with in vivo activity.
Framework Materials Based on Naphthalenediimide Derivatives Supported by Aromatic Carboxylic Acids for Application as Multifunctional Fluorescence Sensors
Authors: Wang Chen , Bai Feng Ying , You Zi Xin , Xing Yong Heng , Shi Zhan 
Published: November 2021

AbstractIn this work, based on the conjugated structure of the naphthalene ring system, four stable Cd‐NDI complexes {[Cd(NDI−A)0.5(H2O)(o‐BDC)]⋅H2O}n (1); {[Cd(NDI−A)(DMF)(m‐BDC)]⋅H2O}n (2); {[Cd(NDI−A)(HCOO)(p‐BDC)0.5]}n (3); {[Cd1.5(NDI−A)2(H2O)2(TIBTC)] ⋅ 2H2O}n (4) (NDI‐A=N,N’‐di(4‐pyridylacylamino)‐1,4,5,8‐naphthalenediimide; o‐H2BDC=phthalic acid; m‐H2BDC=iso‐phthalic acid; p‐H2BDC=p‐phthalic acid; H3TIBTC=2,4,6‐triiodo‐1,3,5‐benzene tricarboxylic acid) are designed and synthesized. The four Cd‐NDI complexes have good luminescence properties, and complexes 1–3 can selectively detect Cr2O72− and L‐Arginine in water. Complex 1 has the best ability to detect Cr2O72− with a limit of detection (LOD) of 2.32 μM; complex 3 can be employed for the detection of L‐arginine with a LOD of 2.25 μM. Complex 1–3 may be useful for monitoring water quality and treating wastewater as a good fluorescence sensor. In addition, based on the specific detection species of C=N bonds by complexes 1–3, we take complex 3 as an example to conduct preliminary studies monitoring a Schiff base reaction in situ with fluorescence quenching. This provides a new method for monitoring organic reactions. Besides, we also have explored the ability of complex 4 to detect p‐nitroaniline. The results show that the complex 4 could selectively detect p‐nitroaniline with a LOD of 5.12 μM.
Scalable InkJet‐Based Additive Fabrication of Photocatalytic TiO2 Thin Films
Authors: Singh Veena , Lousada Cláudio M. , Jonsson Mats , Belova Liubov M. 
Published: November 2021

AbstractPhotocatalysts for water purification and energy production belong to the class of materials for which there is an urgent need for more environmentally friendly manufacturing. Here we report a high throughput method for inkjet printing of nanostructured photocatalytically active TiO2 films and a detailed analysis of their properties and photocatalytic performance. We show that the inkjet dispersion of TiO2 particles is highly reproducible which leads to a close to linear relation between the number of printed single layers and the thickness of the films. The films here obtained have uniform surfaces and the interfaces with the substrates are free from defects such as grain boundaries, ripples, or discontinuities. This contrasts with films obtained with the traditional doctor blade method. The inkjet printed films have higher photocatalytic performance than the doctor blade films which results in higher catalytic activity per mass of material used. Lifetime tests with wet and dry cycles show that the inkjet films subjected to 10 photocatalytic cycles of 100 minutes each have a loss of performance of only 7 %, while the films made via the doctor blade method have a performance loss of 66 %. These tests revealed additionally that the mechanical stability of the inkjet films is higher than that of the films manufactured via the traditional casting method. This set of results shows that inkjet printing can be an efficient method for the large‐scale production of TiO2 photocatalysts.
An Efficient Method for DNA Purification‐Free PCR from Plant Tissue
Authors: Jia Zhengnan , Han Xiaowei , Tsuda Kenichi 
Published: November 2021

AbstractAmplification of genomic DNA fragments by PCR is necessary for plant molecular biology approaches such as genotyping. While this is a routine molecular technique in a modern laboratory, there are still significant hurdles when analyzing a large number of samples or collecting and storing samples while in the field. Because PCR amplification directly from plant tissue is often unsuccessful due to various inhibitors, genomic DNA purification is usually required, which involves laborious and time‐consuming procedures or costly materials, particularly when using commercial kits. These undermine scalability and use in less‐equipped settings. In addition, plant tissues and purified DNA need to be stored under proper conditions to avoid degradation. Here, we describe a low‐cost, high‐throughput PCR method to amplify genomic DNA fragments from plant tissue pounded to cellulose‐based filter paper without the need for DNA purification or special equipment for sample storage. In this protocol, a small punch of plant tissue is pounded to a commercially available or homemade DNA storage card and directly placed into a PCR mixture containing Tween‐20, a non‐ionic detergent, directly followed by PCR. We also describe the steps to prepare a homemade DNA storage card, which is easy to make and can be stored with plant tissue at room temperature for a long time without any special equipment, allowing us to test the same sample multiple times. We have used this method in at least eleven plant species, including arabidopsis, tomato, soybean, potato, cotton, and rice. Altogether, our method decreases labor and cost, thereby increasing throughput and making plant DNA‐based molecular diagnostic assays accessible to resource‐limited settings, including classrooms, and facilitating sample collection in the field. © 2021 Wiley Periodicals LLC.Basic Protocol 1: Making a homemade cellulose‐based DNA storage cardBasic Protocol 2: Pounding plant tissue on a DNA storage cardBasic Protocol 3: DNA‐purification free PCR
Deep phenotyping of T cell populations under long‐term treatment of tacrolimus and rapamycin in patients receiving renal transplantations by mass cytometry
Authors: Li Yiyang , An Huimin , Shen Chuan , Wang Boqian , Zhang Ting , Hong Yifan , Jiang Hui , Zhou Peijun , Ding Xianting 
Published: November 2021

AbstractTacrolimus (FK506) and rapamycin (RAPA) are widely used to maintain long‐term immunosuppression after organ transplantation. However, the impact of accumulative drug administration on the recipients’ immune systems remains unclear. We investigated the impact of 3‐year FK506 or RAPA treatment after renal transplantation on the human immune systems. A discovery cohort of 30 patients was first recruited, and we discovered two distinctive T lineage suppressive regulatory patterns induced by chronic treatment of FK506 and RAPA. The increased percentage of senescent CD8+CD57+T lineages and less responsive T cell receptor (TCR) pathway in the FK506 group indicate better graft acceptance. Meanwhile, percentages of regulatory T cells (Tregs) and expression of CTLA‐4 were both up to two‐fold higher in the RAPA group, suggesting the inconsistent reactivation potential of the FK506 and RAPA groups when an anti‐tumour or anti‐infection immune response is concerned. Additionally, up‐regulation of phosphorylated signaling proteins in T lineages after in vitro CD3/CD28 stimulation suggested more sensitive TCR‐signaling pathways reserved in the RAPA group. An independent validation cohort of 100 renal transplantation patients was further investigated for the hypothesis that long‐term RAPA administration mitigates the development of tumours and infections during long‐term intake of immunosuppressants. Our results indicate that RAPA administration indeed results in less clinical oncogenesis and infection. The deep phenotyping of T‐cell lineages, as educated by the long‐term treatment of different immunosuppressants, provides new evidence for personalized precision medicine after renal transplantations.