bluuebunny/crossref_metadata_2025_split huggingface dataset:
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

AbstractIn 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

AbstractNew 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

AbstractA 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

AbstractWater 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

AbstractMesoporous 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

AbstractNatural 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

AbstractThe 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

AbstractOrganocatalysis 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

AbstractThe 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

AbstractPeptide‐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

AbstractThe 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

AbstractSynthesis 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

AbstractMoS2, 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

AbstractHierarchical 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

AbstractMolecule 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

AbstractMicrofinance 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.
The Effects of NaCl on Starch Molecular Conformation
Authors: Zhiguang Chen , Xiang Li , Zhaoguo Tong , Junrong Huang , Huayin Pu , Haixia Zhong 
Published: March 2023

AbstractStarch 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.