bluuebunny/crossref_metadata_2025 huggingface dataset:
Palladium‐Catalysed C−C Bond Forming 4‐Cyanophenyl‐nicotinamide Conjugates; Anti‐Pancreatic Cancer Screening on Capan‐1 Cell Line
Authors: Rahman Abdul , Belur Ningegowda Nippu , Kammathalli Siddappa Manjunatha , Kumar Jain Sandeep , Malleshappa Kumaraswamy Honnenahally , Achur Rajeshwara , Devappa Satyanarayan Nayak , Malavalli Mahadevan Kittappa
Published: March 2023

Pancreatic cancer is the most severe, as a consequence of asymptomatic nature and ineffective therapies among all malignancies. Nicotinamides are effective ring systems in the treatment of pancreatic cancer with their wide range of applications. In the present investigation, nicotinamide and 4‐cyanophenyl ring systems are brought together to obtain greater potency. For the process of investigation, PARP1 protein is targeted and evaluated by docking at the active site to determine the protein‐ligand interaction, revealed the potential with the binding affinity of −9.0 to −11.0 Kcal/mol to inhibit the poly ADP‐ribose polymerase 1 (PARP1) pathway. The MTT‐assay assessment of a synthesized series has been performed against Capan‐1 pancreatic cancer cell line. The nicotinamide compounds demonstrated a significant inhibitory effect over Capan‐1 cell line, and 6‐(4‐cyanophenyl)‐N‐(3‐phenylpropyl)nicotinamide exhibited as a potential lead for the development of novel chemotherapeutics against pancreatic cancer.
Synthesis of Quinoline‐Thiazolidine‐2,4‐dione Coupled Pyrazoles as in vitro EGFR Targeting Anti‐Breast Cancer Agents and Their in silico Studies
Authors: Bangaru Mallikarjuna , Kumar Nukala Satheesh , Kannekanti Praveen Kumar , Sirassu Narsimha , Manchal Ravinder , Swamy Thirukovela Narasimha
Published: March 2023

The synthesis of some new quinoline‐thiazolidine‐2,4‐dione coupled pyrazoles (7 a–7 n) via Knoevengal condensation, N‐alkynylation and tandem one‐pot Sonogashira coupling‐cyclocondensation paths was described. All the compounds were further evaluated for their in vitro anti‐breast cancer activity against MDA‐MB‐231 and MCF‐7 and results were compared with standard drug erlotinib. Most of analogues were potent against MCF‐7 than the MDA‐MB‐231. In specific, compounds (Z)‐3‐((3‐(4‐methoxyphenyl)‐1H‐pyrazol‐5‐yl)methyl)‐5‐(quinolin‐4‐ylmethylene) thiazolidine‐2,4‐dione (7 d) and (Z)‐5‐(5‐((2,4‐dioxo‐5‐(quinolin‐4‐ylmethylene)thiazolidin‐3‐yl)methyl)‐1H‐pyrazol‐3‐yl)isophthalonitrile (7 m) had superior potency against MCF‐7 and MDA‐MB‐231 with IC50 (μg/mL) values ranging from 2.13 to 6.07. Besides, compounds (Z)‐3‐((3‐(3,5‐dimethoxyphenyl)‐1H‐pyrazol‐5‐yl)methyl)‐5‐(quinolin‐4ylmethylene)thiazolidine‐2,4‐dione (7 e), (Z)‐3‐((3‐(4‐chlorophenyl)‐1H‐pyrazol‐5‐yl)methyl)‐5‐(quinolin‐4‐ylmethylene)thiazolidine‐2,4‐dione (7 h), (Z)‐4‐(5‐((2,4‐dioxo‐5‐(quinolin‐4‐ylmethylene)thiazolidin‐3‐yl)methyl)‐1H‐pyrazol‐3‐yl)benzonitrile (7 i) and (Z)‐3‐((3‐(4‐nitrophenyl)‐1H‐pyrazol‐5‐yl)methyl)‐5‐(quinolin‐4‐ylmethylene)thiazolidine‐2,4‐dione (7 j) showed most promising potency against MCF‐7 with IC50 values 5.97‐6.43 μg/mL. The ability of compounds 7 d, 7 e, 7 h, 7 i, 7 j and 7 m to inhibit EGFR tyrosine kinase was also studied and found that compounds 7 d and 7 m showed remarkable potency as compared to erlotinib with inhibition 87.6 % and 91.4 % respectively. Molecular docking studies were then carried out for most potent compounds 7 d, 7 i, and 7 m and erlotinib on EGFR, and these compounds had encouraging binding energies and inhibition constants in comparison to erlotinib. Finally, compounds 7 d, 7 i and 7 m have high intestinal absorption with Caco‐2 permeability and followed Lipinski rules without any deviation.
Evaluation of DFT+U and HSE Frameworks for Strongly Correlated Iron Oxide
Authors: Rong Huawei , Jia Yubo , Liu Wei Wei , Kumari Cheepurupalli Kusma , English Niall J. , Zhang Xuefeng , Bandaru Sateesh , Zhao Lizhong
Published: March 2023

For strongly correlated metal oxides, several density functional theories have been used to describe the electronic structure of bulk iron oxide (α‐Fe2O3) and corresponding surfaces, including GGA+U and hybrid functionals (HSE), but the accuracy of these methods is unclear for these metal oxides. In the present study, first‐principles simulations were carried out to examine the effects of a hybrid density functional on α‐Fe2O3 bulk and surface slabs. Further, by using GGA+U, van der Waals corrections and O2 over binding corrections were also examined. It has been found that HSE functionals with 17.5 % Fock exchange predict better properties than those with 12 % or 25 % exchange. Methodological studies indicate that GGA+U predicted zero‐bandgap surface slabs become semiconducting slabs at HSE, and that calculated bandgaps are dependent on the actual exchange addition percentage. Our studies also show that the surface energy and relative stability of different Fe2O3 terminations are less sensitive to the inclusion of dispersion terms. However, when accounting for the GGA‐error in O2 over‐binding, significant changes occur in the computed surface energies. Additionally, HSE06 functional was tested on MnO2(0001) and MnO2(110) surfaces. Both surfaces were identified as metallic by a PBE+U calculation, and an HSE06 analysis revealed a nonzero band gap.
A New Strategy in the Synthesis of Amide‐bearing Pyrrolizine from 2‐Pyroglutamic acid
Authors: Siddaraj Ranjith , Ningegowda Raghu , Swamy Shivananju Nanjunda , Chandrashekharappa Sandeep , Priya Babu S
Published: March 2023

The present synthetic methodology is related to the synthesis of novel azabicycloalkanes and their synthetic analogues. New and convenient synthetic routes were developed for access to the novel Pyrrolizine, and its analogue was synthesized using a multi‐step synthesis methodology. A novel efficient synthesis of the azabicyclic ring system via Michael addition followed by the intramolecular ring closing method of pyrrolizine has been developed utilizing deprotection of the CBz group by hydrogenation followed by in‐situ Michael addition and intramolecular cyclization reaction as the key step. This methodology can be further taken forward to the pharmaceutically active natural products containing azabicyclic ring systems. All the synthesized compounds were characterized by spectroscopic methods like IH‐NMR, 13C‐NMR, LC‐MS, IR, and elemental analysis.
Physical and Chemical Interactions of the Polar and Nonpolar Solvents on the Mesoporous Silica Material to Developing Solvent Sensors.
Authors: Panecatl‐Bernal Yesmin , Alvarado Joaquín , Ortiz‐Medina Josué , Fuentecilla‐Carcamo Iván , Lima‐Juárez Rodolfo , Granada‐Ramírez Daladier‐Alonso , Chávez‐Portillo Melissa , Esquina‐Arenas Lucero , Hernández‐Corona Sergio , Alpes de Vasconcelos Elder , Mendes de Azevedo Walter , Méndez‐Rojas Miguel‐Ángel , Palomino‐Ovando Martha‐Alicia , Navarro‐Morales Esperanza
Published: March 2023

This work examines the physical and chemical interactions between the polar and nonpolar solvents and the surface of the MCM‐41 material, which serves as the isolating layer, employing sensing capacitance‐voltage measurements with a Metal‐Insulator‐Semiconductor (MIS) capacitor. It was observed that the MCM‐41 surface is more sensitive to methanol, which is a protic solvent, than to other nonpolar solvents like chloroform, according to the data. Furthermore, by analyzing the interaction of the methanol with the surface of MCM‐41 as a function of the applied field, the electron transfer, and the orientation of the solvent molecule, DFT Calculations using the Siesta simulation software enable us to assess this sensitivity. Based on the performance of MCM‐41 as the insulator in the MIS capacitor, MCM‐41 has a strong potential for the creation of high‐sensitivity sensors for solvent detection avoiding the functionalization process.
New Pyrazolothiazole as Potential Wnt/β‐Catenin Inhibitors: Green Synthesis, Characterization, Antimicrobial, Antioxidant, Antineoplastic Evaluation, and Molecular Docking Study
Authors: Noser Ahmed A. , Baren Mohamed H. , Ibrahim Saham A. , Rekaby M. , Salem Maha M.
Published: March 2023

In our attempt to develop potential new drug candidates with promising antimicrobial, antioxidant, and anticancer activities, a series of novel pyrazolothiazole derivatives (PTDs) were synthesized via conventional heating and microwave irradiation as a green technique. The synthesized compounds were characterized through different spectroscopic methods and elemental analyses. Moreover, these compounds were tested for their antimicrobial activity, antioxidant potency, and in‐ silico cancer prevention potential by inhibiting the wingless (Wnt)/β‐catenin signaling pathway, a potent method for cancer cell death. Our results showed that all compounds exhibited antimicrobial impact against E. coli, S. aureus, P. aeuroginosa, B. subtilis, A. flavus, and C. Albicans as well as antioxidant scavenging activity. In addition, the in‐ vitro cytotoxic evaluation of each compound was performed on a panel of cancer cell lines and they agreed with the molecular docking simulation results. Our findings showed that the newly synthesized pyrazolothiazole derivatives offer great potential as antimicrobial and anticancer agents.
Evaluation of Saraca asoca for its Anti‐Tubercular Potential via Molecular Docking and Molecular Dynamics Simulation Studies
Authors: Maurya Satyamvada , Jain Amita , Singh Vineeta , Haque Shafiul , Mishra Bhartendu Nath
Published: March 2023

New treatment regimens against tuberculosis (TB), which is still a serious social problem, are urgently needed. Herein, the anti‐TB potential of methanolic extract of Saraca asoca (S. asoca) was evaluated against Mycobacterium tuberculosis (Mtb) H37Rv strain and ∼88 % inhibition was achieved. To explore the interaction of phytochemicals with the targets of mycobacteria, 13 phytochemicals of S. asoca were docked with 3 receptors of Mtb H37Rv viz VapC2, PPE41, and CarD. Among these phytochemicals, Epicatechol, Leucocynadin and Procynidin were found most effective against Mtb H37Rv VapC2 protein with docking energy of −9.92110, −9.77605 and −10.62900 kcal/mol, respectively. Isolariciresinol and Procynidin were effective against CarD (−8.18264 and −9.97703 kcal/mol, respectively) and PPE41 (docking energy −9.16713 and −11.59770 kcal/mol, respectively). ADMET properties suggested good bioavailability of the active compounds. Molecular dynamics simulation studies revealed that Epicatechol complex with VapC2 protein stabilized after 20 ns and can be further explored for its anti‐TB potential via cell‐based co‐culture assays and animal studies.
Bis(azolyl)pyridine‐2,6‐dicarboxamide Derivatives: Synthesis, Bioassay Analysis and Molecular Docking Studies
Authors: Bharath kumar Momidi , Hariprasad Vanam , Joshi Shrinivas D , Jayaprakash Gururaj Kudur , L. Parashuram , Pani A. Saranga , Babu Dickson D. , Naik Praveen
Published: March 2023

A new class of bis(azolyl) pyridine‐2,6‐dicarboxamides based derivatives were designed and synthesized by employing ultrasonication methodology. In this work, we studied the role of different heteroaromatic azole units such as oxazole, thiazole and imidazole moieties along with different donating/withdrawing substituents on the pyridine scaffold and anticipated to display good biological activities. The detailed molecular docking studies validates the antimicrobial activities of these targeted molecules. Further, to evaluate their antioxidant properties, the target compounds were exposed to three different invitro free radical scavenging assay methods. Further, using the disc diffusion method, the targeted molecules were screened for invitro antibacterial activities against the pathogenic stains. Besides, the targeted molecules were also tested against A. niger and P. chrysogenum strains to assess their antifungal activity. The screening results reveals that, the most of the compounds form the series demonstrating reasonable to decent antioxidant and antimicrobial activities against pathogenic stains in comparison with the standard drug.
A Zn‐Based Metal‐Organic Framework Modified by CuCl2 Under Ambient Conditions for Simultaneous Ultrasonic‐Assisted Removal of Pb and Cd Ions with Fast Kinetics from Aqueous Solution
Authors: Mojtahedi Niloufar , Zare‐Dorabei Rouholah , Hossein Mosavi Seyed
Published: March 2023

Water pollution has become one of the most severe issues due to the growth of various industries and increased urbanization. Heavy metals are a contaminant that has sparked widespread concern in recent decades. Both natural and human activities cause heavy metal accumulation in the environment. They have a wide range of adverse impacts on the environment and the health of living organisms. Because of its simplicity, high speed, and cost‐effectiveness, adsorption is the most widely used heavy metal removal method. In this study, a metal‐organic framework MOF‐5 modified by CuCl2 was used as an adsorbent to simultaneously remove lead and cadmium heavy metal ions. The structure was identified using scanning electron microscopy (SEM), an X‐ray diffraction pattern (XRD), Fourier transforms infrared spectroscopy (FT‐IR), thermogravimetric analysis (TGA), and nitrogen adsorption and desorption analysis (BET). The central composite design was applied to achieve the optimum adsorption conditions. The optimum conditions were pH=7, the adsorbent dosage of 8 mg, a three‐minute lead concentration of 79 mg/L, and a cadmium concentration of 19 mg/L in the experimental design software. Lead and Cadmium RSD was 1.42 % and 2.3 %, respectively.
Robust Optimization and Characterization of MCM‐41 Nanoparticle Synthesis using Modified Sol‐Gel Method
Authors: Shende Rajnigandha A. , Chaudhari Bhushan P.
Published: March 2023

Mesoporous silica nanoparticles (MSN) for drug delivery application requires great expertise to synthesize small sized monodisperse particles. We aimed at synthesizing and optimizing MCM‐41 particles with the modified Stober's method by adjusting factors such as concentrations of cetyltrimethylammonium bromide (CTAB), sodium hydroxide (NaOH) and water (H2O) with respect to tetraethyl orthosilicate (TEOS), and a process parameter (stirring). We comprehended that the reactants determined the shape and size of both the particles and pores. Upon extensive characterization we report the synthesis of spherical particles of ∼70 nm size in a monodisperse population; the structures had hexagonal ordered pores of diameter 3.071 nm and volume 3.124 cm3/g; the total surface area of 3410.648 m2/g of the particles was covered with silanol groups that aid in functionalization; the particles exhibited great thermal stability. Thus, the extensive optimization fabricated robust MCM‐41 particles fit for drug delivery application.
On Water Pictet‐Spengler Reaction of Tryptophan followed by Buchwald Coupling for the Synthesis of Natural Products Stellarines A, B and β‐Carboline Derivatives: Their Molecular Docking against SARS‐CoV‐2 MPro
Authors: Gunjan  , Sharma Pankaj , Kumar Pradeep , Sharma Nutan , Bhagat Sunita
Published: March 2023

Natural products are versatile moiety in the drug discovery and development, however, their synthesis being one of the major challenges in this field. In this regard, an environment friendly synthesis of 1‐benzoyl‐9H‐pyrido[3,4‐b] indole‐3‐carboxamide β‐carboline derivatives has been reported via Pictet‐Spengler reaction of tryptophan methyl ester with 2‐oxoaldehydes in water as solvent. Natural products Stellarines A and Stellarines B having anti‐inflammatory activity against iNOS inhibition (IC50 value of 19.3 and 18.6 μM) isolated from the root of Stellaria dichotoma L. var. lanceolata Bunge were also synthesized from β‐carboline derivatives using amidation followed by Buchwald coupling. The synthetic strategy has advantage of using non toxic and inexpensive materials for producing excellent yields. These functionalized β‐carboline carboxamide derivatives have been evaluated against SARS‐CoV‐2 Mpro(7BQY) using molecular docking studies.
Non‐noble metal Fe2O3@NiO as efficient bifunctional catalysts for water splitting
Authors: Huang Minghui , Zhang Haiyang , Wang Danqi , Zhang Qiangang , Zeng Juan , Yang Lijie , Dong Yanzhao , Kong Aiqun , Zhang Jinli
Published: March 2023

The development of non‐noble metal catalysts is crucial for hydrogen production. In this study, electrochemically reconfigurable Fe2O3@NiO‐x composite catalysts were synthesized within tens of seconds using a simple microwave deposition method. Interestingly, Fe2O3@NiO‐5 exhibited a high‐speed and deep surface reconstruction capability, greatly enhancing the hydrogen evolution reaction (HER) activity. DFT calculations also confirmed that the reconstruction process optimized the adsorption energy of H2O and H intermediate to promote HER kinetics. The optimized Fe2O3@NiO‐5 electrode only afforded an overpotential of 295 mV at 10 mA cm−2 and it steadily functioned for 25 h for HER in 1 M KOH. In addition, benefiting from the combination of Fe2O3 and NiO layer during the synthesis process, Fe2O3 and NiO converted into FeOOH and NiOOH, respectively, resulted in the excellent oxygen evolution reaction (OER) activity of Fe2O3@NiO‐5. The as‐prepared Fe2O3@NiO‐5 only required an overpotential of 186 mV at 10 mA cm−2 and exhibited excellent stability for up to 144 h. As a bifunctional catalyst, the Fe2O3@NiO‐5 electrode can deliver a current density of 20 mA cm−2 at a low voltage of 1.78 V with high durability for water splitting. This work can provide a new perspective for constructing advanced non‐noble metal electrode.
The Importance of Organocatalysis (Asymmetric and Non‐Asymmetric) in Agrochemicals
Authors: Kumar Sharma Sandeep
Published: March 2023

Organocatalysis has been well established and documented for the asymmetric and non asymmetric synthesis of pharmaceuticals, natural products and fine chemicals. However, relatively a few reports have been reported regarding the synthesis of chiral or achiral agrochemicals while using organocatalysis. With continuous growing interest in modern agricultural chemistry, this review will provide a comprehensive overview of some important reports on the successful applications of organocatalysts for the synthesis of agrochemicals. The review has summarized the organocatalytic approach for both asymmetric and non‐asymmetric synthesis of such chemicals with respect to academic and industrial aspects.
Halogen Bond‐Catalyzed Oxidative Annulation of N‐Alkyl Pyridinium Salts and Alkenes with Air as a Sole Oxidant: Metal‐free Synthesis of Indolizines
Authors: Qiu Dong , Ni Hongyan , Su Yijin
Published: March 2023

The utilization of ambient air as a sole oxidant is highly desired for the sustainability of chemical industry. Herein, we reported a mild and metal‐free synthesis of indolizines using pyridinium salts and alkenes with ambient air as a sole oxidant. In this reaction, a halogen bond donor (perfluoro‐1‐iodooctane, 10 mol%) was successfully applied to catalyze this desired oxidative [3+2] annulation. The C−I bond of halogen bond donor is crucial for this transformation, while the corresponding C−Br bond and C−F bonds gave much lower yields. Moreover, the phenolic hydroxyl increases the amount of side‐product, probably due to the strong interaction of phenolate anion and the halogen bond donor. Finally, with the rapid development of halogen bond catalysis, this halogen bond‐catalyzed strategy could continuously promote the synthesis of indolizines in a sustainable manner.
Developmental Trends of Peptide Drugs and Their Quality Assessment using Secondary Structure Analysis
Authors: Misawa Takashi , Demizu Yosuke
Published: March 2023

Peptide‐based media is attracting attention as a new drug discovery modality. Medium‐sized peptide drugs possess the combinatorial properties of conventional small‐molecule drugs and biopharmaceuticals, such as antibodies. They are highly specific against target proteins, and they can be synthesized cost effectively. Because peptide drugs exhibit unique structural qualities, the standardization of manufacturing, quality evaluation, and safety assessment of these drugs are urgently required. In this regard, peptide drugs with several secondary structures have been developed, and evaluation of their secondary structures is considered key for their quality assessment. In this review, we introduce recent trends in the development of peptide therapeutics and methods for evaluating peptide drug structures.
Wearable Clinic: From Microneedle‐Based Sensors to Next‐Generation Healthcare Platforms
Authors: Sun Hongyi , Zheng Youbin , Shi Guoyue , Haick Hossam , Zhang Min
Published: March 2023

The rapid development of wearable biosensing calls for next‐generation devices that allow continuous, real‐time, and painless monitoring of health status along with responsive medical treatment. Microneedles have exhibited great potential for the direct access of dermal interstitial fluid (ISF) in a minimally invasive manner. Recent studies of microneedle‐based devices have evolved from conventional off‐line detection to multiplexed, wireless, and integrated sensing. In this review, the classification and fabrication techniques of microneedles are first introduced, and then the representative examples of microneedles for transdermal monitoring with different sensing modalities are summarized. State‐of‐the‐art advances in therapeutic and closed‐loop systems are presented to formulate guidelines for the development of next‐generation microneedle‐based healthcare platforms. The potential challenges and prospects are discussed to pave a new avenue toward pragmatic applications in the real world.
Ultra‐Small YPO4‐YAG:Ce Composite Nanophosphors with a Photoluminescence Quantum Yield Exceeding 50%
Authors: Yan Yige , Mesbah Adel , Khrouz Lhoussain , Bouillet Corinne , Lorentz Chantal , Blanchard Nicholas , Berends Anne C. , Anne van de Haar Marie , Lerouge Frédéric , Krames Michael R. , Ersen Ovidiu , Chaput Frédéric , Parola Stephane
Published: March 2023

Synthesis of high quality colloidal Cerium(III) doped yttrium aluminum garnet (Y3Al5O12:Ce3+, “YAG:Ce”) nanoparticles (NPs) meeting simultaneously both ultra‐small size and high photoluminescence (PL) performance is challenging, as generally a particle size/PL trade‐off has been observed for this type of nanomaterials. The glycothermal route is capable to yield ultra‐fine crystalline colloidal YAG:Ce nanoparticles with a particle size as small as 10 nm but with quantum yield (QY) no more than 20%. In this paper, the first ultra‐small YPO4‐YAG:Ce nanocomposite phosphor particles having an exceptional QY‐to‐size performance with an QY up to 53% while maintaining the particle size ≈10 nm is reported. The NPs are produced via a phosphoric acid‐ and extra yttrium acetate‐assisted glycothermal synthesis route. Localization of phosphate and extra yttrium entities with respect to cerium centers in the YAG host has been determined by fine structural analysis techniques such as X‐ray diffration (XRD), solid state nuclear magnetic resonance (NMR), and high resolution scanning transmission electron microscopy (HR‐STEM), and shows distinct YPO4 and YAG phases. Finally, a correlation between the additive‐induced physico‐chemical environment change around cerium centers and the increasing PL performance has been suggested based on electron paramagnetic resonance (EPR), X‐ray photoelectron spectrometry (XPS) data, and crystallographic simulation studies.
Solvent Induced Activation Reaction of MoS2 Nanosheets within Nitrogen/Sulfur‐Codoped Carbon Network Boosting Sodium Ion Storage
Authors: Dong Guangsheng , Li Lixin , Zhu Kai , Yan Jun , Wang Guiling , Cao Dianxue
Published: March 2023

MoS2, as a classical 2D material, becomes a capable anode candidate for sodium‐ion batteries. However, MoS2 presents a disparate electrochemical performance in the ether‐based and ester‐based electrolyte with unclear mechanism. Herein, tiny MoS2 nanosheets embedded in nitrogen/sulfur‐codoped carbon (MoS2@NSC) networks are designed and fabricated through an uncomplicated solvothermal method. Thanks to the ether‐based electrolyte, the MoS2@NSC shows a unique capacity growth in the original stage of cycling. But in the ester‐based electrolyte, MoS2@NSC shows a usual capacity decay. The increasing capacity puts down to the gradual transformation from MoS2 to MoS3 with the structure reconstruction. Based on the above mechanism, MoS2@NSC demonstrates an excellent recyclability and the specific capacity keeps around 286 mAh g−1 at 5 A g−1 after 5000 cycles with an ultralow capacity fading rate of only 0.0034% per cycle. In addition, a MoS2@NSC‖Na3V2(PO4)3 full cell with ether‐based electrolyte is assembled and demonstrates a capacity of 71 mAh g−1, suggesting the potential application of MoS2@NSC. Here the electrochemical conversion mechanism of MoS2 is revealed in the ether‐based electrolyte and significance of the electrolyte design on the promoting Na ion storage behavior is highlighted.
Hierarchical 3D Flower‐like Metal Oxides Micro/Nanostructures: Fabrication, Surface Modification, Their Crucial Role in Environmental Decontamination, Mechanistic Insights, and Future Perspectives
Authors: Solanki Kanika , Sharma Shivani , Yadav Sneha , Kaushik Bhawna , Rana Pooja , Dixit Ranjana , Sharma R. K.
Published: March 2023

Hierarchical micro/nanostructures are constructed by micro‐scaled objects with nanoarchitectures belonging to an interesting class of crystalline materials that has significant applications in diverse fields. Featured with a large surface‐to‐volume ratio, facile mass transportation, high stability against aggregation, structurally enhanced adsorption, and catalytical performances, three dimenisional (3D) hierarchical metal oxides have been considered as versatile functional materials for waste‐water treatment. Due to the ineffectiveness of traditional water purification protocols for reclamation of water, lately, the use of hierarchical metal oxides has emerged as an appealing platform for the remediation of water pollution owing to their fascinating and tailorable physiochemical properties. The present review highlights various approaches to the tunable synthesis of hierarchical structures along with their surface modification strategies to enhance their efficiencies for the removal of different noxious substances. Besides, their applications for the eradication of organic and inorganic contaminants have been discussed comprehensively with their plausible mechanistic pathways. Finally, overlooked aspects in this field as well as the major roadblocks to the implementation of these metal oxide architectures for large‐scale treatment of wastewater are provided here. Moreover, the potential ways to tackle these issues are also presented which may be useful for the transformation of current water treatment technologies.
Direct Separation of UO22+ by Coordination Sieve Effect via Spherical Coordination Traps
Authors: Dong Shuyu , Zhan Yaxiong , Xia Yongming , Zhang Qingyun , Gong LeLe , Zhang Lipeng , Luo Feng
Published: March 2023

Molecule sieve effect (MSE) can enable direct separation of target, thus overcoming two major scientific and industrial separation problems in traditional separation, coadsorption, and desorption. Inspired by this, herein, the concept of coordination sieve effect (CSE) for direct separation of UO22+, different from the previously established two‐step separation method, adsorption plus desorption is reported. The used adsorbent, polyhedron‐based hydrogen‐bond framework (P‐HOF‐1), made from a metal–organic framework (MOF) precursor through a two‐step postmodification approach, afforded high uptake capacity (close to theoretical value) towards monovalent Cs+, divalent Sr2+, trivalent Eu3+, and tetravalent Th4+ ions, but completely excluded UO22+ ion, suggesting excellent CSE. Direct separation of UO22+ can be achieved from a mixed solution containing Cs+, Sr2+, Eu3+, Th4+, and UO22+ ions, giving >99.9% removal efficiency for Cs+, Sr2+, Eu3+, and Th4+ ions, but <1.2% removal efficiency for UO22+, affording benchmark reverse selectivity (SM/U) of >83 and direct generation of high purity UO22+ (>99.9%). The mechanism for such direct separation via CSE, as unveiled by both single crystal X‐ray diffraction and density‐functional theory (DFT) calculation, is due to the spherical coordination trap in P‐HOF‐1 that can exactly accommodate the spherical coordination ions of Cs+, Sr2+, Eu3+, and Th4+, but excludes the planar coordination UO22+ ion.
Scope economies from rural and urban microfinance services
Authors: Hartarska Valentina , Zhang Jingfang , Nadolnyak Denis A.
Published: March 2023

Microfinance institutions (MFIs) operate in both rural and urban credit markets and provide financial services to the poor not served by commercial banks. MFIs must keep operating costs low to better serve their clients. We evaluate whether MFIs can lower their costs by exploiting economies of diversification from serving both rural and urban markets rather than specializing in only one. We apply a novel method to estimate scope economies that minimizes the well‐known “excessive extrapolation” and accommodates MFIs' heterogeneity. Analyzing panel data on MFIs from 105 countries over 2008–2018, we find that about half of loan‐only MFIs benefited from diversification and enjoyed scope economies of 16.6% while over two thirds of savings‐and‐loan MFIs experienced scope diseconomies of 11.7% suggesting advantages from specialization. Over time, the declining magnitudes and the prevalence of scope (dis)economies in both groups suggest that loan‐only MFIs have been able to serve costlier marginal clients while savings‐and‐loan MFIs have been learning and decreasing their scope diseconomies. Stakeholders encouraging the transformation of MFIs into regulated savings‐and‐loan institutions that serve both rural and urban markets should be aware of the presence of scope diseconomies for that business type and offer adequate support.
Unlocking the Polarization and Reversibility Limitations for Stable Low‐Temperature Lithium Metal Anodes
Authors: Xu Rui , Zhang Shuo , Shen Xin , Yao Nan , Ding Jun-Fan , Xiao Ye , Xu Lei , Yan Chong , Huang Jia-Qi
Published: March 2023

The subzero‐temperature service of lithium (Li) metal anode has been enormously restricted by a large working polarization and a poor reversibility. In this contribution, the overpotential attributions during low‐temperature Li electroplating are deconvolved, and the interplay among the dominating kinetic overpotential, the dynamic solid electrolyte interphase (SEI) chemistry, and the corresponding cycling reversibility of Li metal is established. Specifically, by employing a localized highly concentrated electrolyte as a model system, it is disclosed that ionic concentration gradient plays a predominate role in polarizing the cathodic Li electroplating process at subzero working temperature. Inspired by this, a decoupling electrolyte design strategy is presented to synchronously tame the kinetic polarization and build a dynamically stable anion‐derived SEI, thus boosting a remarkably enhanced Coulombic efficiency of Li with a depressed cell overpotential and a more than three times longer lifespan in practical Li | LiNi0.5Co0.2Mn0.3O2 cells at −20 °C. Herein, the essence to affecting the polarization and reversibility of low‐temperature working Li metal anode is uncovered, affording critical design principles to facilitate a stable dynamic interface for the high‐efficiency cycling of practical Li metal batteries at subzero temperatures.
Rational Design of Hydrogen Evolution Reaction Electrocatalysts for Commercial Alkaline Water Electrolysis
Authors: Xu Hao Guan , Zhang Xin Yu , Ding Yeliang , Fu Huai Qin , Wang Rui , Mao Fangxin , Liu Peng Fei , Yang Hua Gui
Published: March 2023

With the further exploitation of renewable energy sources, electrochemical hydrogen evolution reaction (HER) is considered a key technology to solve environmental problems and achieve global carbon neutrality. Currently, alkaline water electrolyzers (AWEs) have been revitalized as a traditional electrolytic water production industry, yet they face great challenges in achieving new technological breakthroughs due to the catalytic properties of electrode materials. In alkaline media, besides the slow kinetics of oxygen evolution reaction, the sluggish HER needing water dissociation and the mass transfer problems at high current densities are among the major factors limiting the development of alkaline water electrolysis for industrial applications. Therefore, it is of great importance to design HER electrocatalysts with high activity and stability at high current densities (>500 mA cm−2) for industrial applications at the “Research and Development level” (R&D level). Herein, a brief overview of the development of AWEs at the industrial scale is presented, and some mainstream recognized catalysis mechanisms for HER in alkaline electrolytes are summarized. Based on the requirements of industrial application and theoretical guidance, the activation strategies of HER electrocatalysts are also summarized. This review will propose new insights into the future development of alkaline water electrolysis.
Similarity‐based clustering for patterns of extreme values
Authors: de Carvalho Miguel , Huser Raphael , Rubio Rodrigo
Published: March 2023

Statistical modelling of the magnitude and the frequency of extreme observations is fundamental for a variety of sciences. In this paper, we develop statistical methods of similarity‐based clustering for heteroscedastic extremes, which allow us to group time series of independent observations according to their extreme‐value index and scedasis function (i.e., the magnitude and frequency of extreme values, respectively). Clustering scedasis functions and extreme‐value indices involves the challenge of grouping objects composed of both a function (scedasis) and a scalar (extreme‐value index), and thus the need to partition a product‐space. Our analysis reveals an interesting mismatch between the magnitude and frequency of extreme losses on the London Stock Exchange and the corresponding economic sectors of the affected stocks. The analysis further suggests that the dynamics governing the comovement of extreme losses in the exchange contains information on the business cycle.
The Effects of NaCl on Starch Molecular Conformation
Authors: Zhiguang Chen , Xiang Li , Zhaoguo Tong , Junrong Huang , Huayin Pu , Haixia Zhong
Published: March 2023

Starch is one of the most important renewable resources in nature. It has been found that NaCl has significant effects on starch properties, but the effect mechanism has not been fully clarified yet. In this study, molecular dynamics simulation is used to explore the effects of NaCl on starch molecular conformation, molecular stability, and secondary interactions. The results show, firstly, NaCl can significantly increase the electrostatic attraction, then decrease the Rg, SASA, spiral pitches, end‐to‐end distances, and interchain distances of starch molecules, and make starch molecules more compact. Secondly, NaCl can decrease the RMSD and RMSF values, and reduce the movement of starch molecules. Thirdly, NaCl can increase the binding free energy, and make starch molecules stable, which may be one of the reasons why high NaCl concentration can accelerate the destruction of starch granule structure. Fourthly, NaCl can enhance the hydration of starch molecules, which may be the key reason why a high NaCl concentration can promote starch gelatinization. The results may provide new insights for the research and mechanism exploration of the interaction between NaCl and starch.
Ventricular penetration with a rigid drainage catheter as a procedural complication caused by space‐occupying intrathoracic mass with significant cardiac displacement in a dog
Authors: Fayers Ben , Williams Pippa , Dennis Ruth
Published: March 2023

A 3‐year‐old, female, entire labrador retriever was presented as an emergency referral for suspected iatrogenic cardiac trauma during thoracostomy tube placement for perceived pyothorax. The patient initially presented for non‐specific lethargy and anorexia and upon investigations was found to have a mass on the external thoracic wall and what appeared to be a large‐volume pleural effusion. During thoracostomy drain placement, fresh, clotting blood was aspirated through the drain. The patient was haemodynamically stable on arrival at the referral centre with a normal electrocardiogram. Imaging revealed penetration of the left ventricular free wall and septum and significant displacement of the heart due to a large intrathoracic space‐occupying mass. Cytology of the mass was suggestive of soft tissue sarcoma. The patient was euthanased.
Gender Gaps in Participation in Adult Education in Europe: Examining Factors and Barriers
Authors: Stoilova Rumiana , Boeren Ellen , Ilieva-Trichkova Petya
Published: March 2023

This chapter asks how barriers to equal participation in adult education play out differently between (a) men and women and (b) women from different class and ethnic backgrounds. European Social Survey and Adult Education Survey data analyses confirm that low social origin is a significant barrier. Other socio-economic and socio-demographic characteristics can also act as barriers. The chapter draws attention to intersectionality: multiple simultaneous disadvantages, including gender (for women), social origin (for adults whose parents have basic or lower levels of education), and having an ethnic minority or migrant background. Women are less likely to receive financial support from their employer, though more likely to do so from public institutions. Ethnic minority status has a stronger negative effect for women than for men. Mediterranean and post-socialist welfare regimes reduce the effects of intersectionality less than social-democratic regimes.
Dimension-8 SMEFT matching conditions for the low-energy effective field theory
Authors: Hamoudou Serge , Kumar Jacky , London David
Published: March 2023

Abstract

In particle physics, the modern view is to categorize things in terms of effective field theories (EFTs). Above the weak scale, we have the SMEFT, formed when the heavy new physics (NP) is integrated out, and for which the Standard Model (SM) is the leading part. Below MW, we have the LEFT (low-energy EFT), formed when the heavy SM particles (W±, Z0, H, t) are also integrated out. In order to determine how low-energy measurements depend on the underlying NP, it is necessary to compute the matching conditions of LEFT operators to SMEFT operators. These matching conditions have been worked out for all LEFT operators up to dimension 6 in terms of SMEFT operators up to dimension 6 at the one-loop level. However, this is not sufficient for all low-energy observables. In this paper we present the momentum-independent matching conditions of all such LEFT operators to SMEFT operators up to dimension 8 at tree level.
New tools for dissecting the general 2HDM
Authors: Bahl Henning , Carena Marcela , Coyle Nina M. , Ireland Aurora , Wagner Carlos E. M.
Published: March 2023

Abstract

Two Higgs doublet models (2HDM) provide the low energy effective theory (EFT) description in many well motivated extensions of the Standard Model. It is therefore relevant to study their properties, as well as the theoretical constraints on these models. In this article we concentrate on three relevant requirements for the validity of the 2HDM framework, namely the perturbative unitarity bounds, the bounded from below constraints, and the vacuum stability constraints. In this study, we concentrate on the most general renormalizable version of the 2HDM — without imposing any parity symmetry, which may be violated in many UV extensions. We derive novel analytical expressions that generalize those previously obtained in more restrictive scenarios to the most general case. We also discuss the phenomenological implications of these bounds, focusing on $$ \mathcal{CP} $$
CP
violation.
Updated guidelines for gene nomenclature in wheat
Authors: Boden S. A. , McIntosh R. A. , Uauy C. , Krattinger S. G. , Dubcovsky J. , Rogers W. J. , Xia X. C. , Badaeva E. D. , Bentley A. R. , Brown-Guedira G. , Caccamo M. , Cattivelli L. , Chhuneja P. , Cockram J. , Contreras-Moreira B. , Dreisigacker S. , Edwards D. , González F. G. , Guzmán C. , Ikeda T. M. , Karsai I. , Nasuda S. , Pozniak C. , Prins R. , Sen T. Z. , Silva P. , Simkova H. , Zhang Y. ,   the Wheat Initiative
Published: March 2023

Key message

Here, we provide an updated set of guidelines for naming genes in wheat that has been endorsed by the wheat research community.

The last decade has seen a proliferation in genomic resources for wheat, including reference- and pan-genome assemblies with gene annotations, which provide new opportunities to detect, characterise, and describe genes that influence traits of interest. The expansion of genetic information has supported growth of the wheat research community and catalysed strong interest in the genes that control agronomically important traits, such as yield, pathogen resistance, grain quality, and abiotic stress tolerance. To accommodate these developments, we present an updated set of guidelines for gene nomenclature in wheat. These guidelines can be used to describe loci identified based on morphological or phenotypic features or to name genes based on sequence information, such as similarity to genes characterised in other species or the biochemical properties of the encoded protein. The updated guidelines provide a flexible system that is not overly prescriptive but provides structure and a common framework for naming genes in wheat, which may be extended to related cereal species. We propose these guidelines be used henceforth by the wheat research community to facilitate integration of data from independent studies and allow broader and more efficient use of text and data mining approaches, which will ultimately help further accelerate wheat research and breeding.
Outlier detection in network revenue management
Authors: Rennie Nicola , Cleophas Catherine , Sykulski Adam M. , Dost Florian
Published: March 2023

This paper presents an automated approach for providing ranked lists of outliers in observed demand to support analysts in network revenue management. Such network revenue management, e.g. for railway itineraries, needs accurate demand forecasts. However, demand outliers across or in parts of a network complicate accurate demand forecasting, and the network structure makes such demand outliers hard to detect. We propose a two-step approach combining clustering with functional outlier detection to identify outlying demand from network bookings observed on the leg level. The first step clusters legs to appropriately partition and pools booking patterns. The second step identifies outliers within each cluster and uses a novel aggregation method across legs to create a ranked alert list of affected instances. Our method outperforms analyses that consider leg data without regard for network implications and offers a computationally efficient alternative to storing and analysing all data on the itinerary level, especially in highly-connected networks where most customers book multi-leg products. A simulation study demonstrates the robustness of the approach and quantifies the potential revenue benefits from adjusting demand forecasts for offer optimisation. Finally, we illustrate the applicability based on empirical data obtained from Deutsche Bahn.
Deep phenotyping as a contribution to personalized depression therapy: the GEParD and DaCFail protocols
Authors: Lichter Katharina , Klüpfel Catherina , Stonawski Saskia , Hommers Leif , Blickle Manuel , Burschka Carolin , Das Felix , Heißler Marlene , Hellmuth Anna , Helmel Jaqueline , Kranemann Leonie , Lechner Karin , Lehrieder Dominik , Sauter Amelie , Schiele Miriam A. , Vijayakumar Vithusha , von Broen Michael , Weiß Carolin , Morbach Caroline , Störk Stefan , Gelbrich Götz , Heuschmann Peter U. , Higuchi Takahiro , Buck Andreas , Homola György A. , Pham Mirko , Menke Andreas , Domschke Katharina , Kittel-Schneider Sarah , Deckert Jürgen
Published: March 2023

Depressive patients suffer from a complex of symptoms of varying intensity compromising their mood, emotions, self-concept, neurocognition, and somatic function. Due to a mosaic of aetiologies involved in developing depression, such as somatic, neurobiological, (epi-)genetic factors, or adverse life events, patients often experience recurrent depressive episodes. About 20–30% of these patients develop difficult-to-treat depression. Here, we describe the design of the GEParD (Genetics and Epigenetics of Pharmaco- and Psychotherapy in acute and recurrent Depression) cohort and the DaCFail (Depression-associated Cardiac Failure) case–control protocol. Both protocols intended to investigate the incremental utility of multimodal biomarkers including cardiovascular and (epi-)genetic markers, functional brain and heart imaging when evaluating the response to antidepressive therapy using comprehensive psychometry. From 2012 to 2020, 346 depressed patients (mean age 45 years) were recruited to the prospective, observational GEParD cohort protocol. Between 2016 and 2020, the DaCFail case–control protocol was initiated integrating four study subgroups to focus on heart-brain interactions and stress systems in patients > 50 years with depression and heart failure, respectively. For DaCFail, 120 depressed patients (mean age 60 years, group 1 + 2), of which 115 also completed GEParD, and 95 non-depressed controls (mean age 66 years) were recruited. The latter comprised 47 patients with heart failure (group 3) and 48 healthy subjects (group 4) of a population-based control group derived from the Characteristics and Course of Heart Failure Stages A–B and Determinants of Progression (STAAB) cohort study. Our hypothesis-driven, exploratory study design may serve as an exemplary roadmap for a standardized, reproducible investigation of personalized antidepressant therapy in an inpatient setting with focus on heart comorbidities in future multicentre studies.
Ultrastructural changes during nectar secretion from extrafloral nectaries of Pithecellobium dulce Benth
Authors: Sivan Pramod , Rao Karumanchi S
Published: March 2023

The structural changes in the secretory cells are important to understand the ontogeny and nectar secretion process from the nectaries. In this study, we investigated the ultrastructural changes during different developmental/secretion stages of extrafloral nectaries (EFNs) of Pithecellobium dulce. The dense cytoplasm with active biosynthesis mechanisms such as ribosomes, mitochondria, large nucleus, and plastids with accumulated starch grains characterized the pre-secretion stage of young nectariferous cells. During the secretory phase, the cytoplasm showed distinct changes associated with endomembrane transport such as the predominant occurrence of Golgi, secretory vesicles, and ER resulting in the subsequent appearance of secretions in the intercellular and subcuticular spaces. Cell wall loosening following the dissolution of middle lamellae leading to the formation of subcuticular spaces was evident during advanced stages of nectar secretion. The characteristic cytoplasmic and apoplastic changes associated with cell death were noticed during the post-secretory stages. The structural evidence from the present study suggests the occurrence of two modes of secretion (merocrine and holocrine) during the early and late stages of secretion in the EFNs of P. dulce.