bluuebunny/crossref_metadata_2025_split huggingface dataset:
Computational Approaches to Elucidate the Mechanism of Serine–Threonine Kinase (AKT1) Inhibition by Streptococcus pyogenes Exotoxin Superantigen‐Derived Peptides: Pioneering Cancer Therapy
Authors: Kathiresan Nachammai , Jayaprakash Prajisha , Langeswaran K. 
Published: December 2024

ABSTRACTA serine–threonine kinase 1 (AKT1) plays a significant role in biological processes, including cell division, survival, glucose metabolism, and apoptosis pathway. It interacts with numerous growth factors and external stimuli, and numerous types of human cancer have been associated with its activation. Bacterial toxins have the potential to eradicate tumors and can be utilized for producing bacterial‐based cancer vaccines. One of the few bacterial species recognized for producing superantigen exotoxins is Streptococcus pyogenes. Superantigen produced by S. pyogenes, exotoxins such as SPEA, SPEB, and SPEC, which activate CD4+ cells and cause the release of cytokines. This study aims to explore various computational methods for inhibiting AKT1 using exotoxin peptides from S. pyogenes, specifically SPEA, SPEB, and SPEC. Identified peptides were analyzed for allergencity, toxicity, hemolytic, physicochemical, and anticancer potential using computational tools The peptides were modeled using PEP‐FOLD and validated with Ramachandran plot analysis using the Procheck server. Protein–peptide docking was conducted using HDOCK, followed by an analysis of the binding free energies of the complexes. Molecular dynamics simulations were employed to investigate structural changes within AKT1‐peptide complexes. Results indicate that the identified anticancer peptide demonstrates strong binding affinities and favorable interaction profiles with AKT1. The stability observed throughout simulations suggests potential anticancer effects mediated through these peptide complexes.
Selection and Use of Online Instructional Materials for Secondary‐Age Students With Intellectual Disability
Authors: Snider Julia E. , Dymond Stacy K. 
Published: December 2024

ABSTRACTEffective instruction for students with intellectual disability (ID) requires thoughtful planning and careful selection of instructional materials. One of the most popular websites for educators is TPT (formerly called Teachers Pay Teachers), an online marketplace that allows users to buy or sell instructional materials. The purpose of this exploratory study was to examine how special education teachers select and use instructional materials from TPT with students with ID. Study participants included 245 special education teachers of secondary‐age students with ID who downloaded at least one item from TPT. Most of the participants reported that they considered the match between TPT materials and content taught, made modifications after downloading, and paid for items without reimbursement. Additionally, teachers of students with profound/pervasive support needs were significantly more likely to consult the TPT website on a regular basis than those with less extensive support needs.
Structural Basis for Monomer–Dimer Transition of Dri1 Upon Heme Binding
Authors: Wang Xiao‐Ying , Zhang Jing , Li Hong‐Yan , Dong Chen‐Song , Dai Huai‐En , Wang Mingzhu , Liu Lin 
Published: December 2024

ABSTRACTDomain related to iron (DRI) contains approximately 90 residues and is involved in iron and heme metabolism. Recent discoveries have annotated Dri1, a DRI‐only protein from the cyanobacterium Synechocystis, as a regulator of succinate dehydrogenase in a b‐type heme‐dependent manner or as a c‐type heme oxygenase. Here, we report high‐resolution structures of Dri1 in complex with b‐type and c‐type hemes, respectively. Bis‐His‐ligated heme is located in the middle of the dimeric Dri1 complex with heme b, as well as in the complex of monomeric Dri1 with c‐type heme, but distinct heme binding modes are revealed. Structural analyses suggest that Dri1 may participate in the succinate dehydrogenase activity and/or the metabolism of cytochromes.
Clinical modeling of motor function to predict treatment efficacy and enable in silico treatment comparisons in infantile‐onset Pompe disease
Authors: Rachedi Fatiha , Jreich Rana , Sparks Susan , Zaher Atef , an Haack Kristina , Granados Alicia , Meng Zhaoling 
Published: December 2024

AbstractInfantile‐onset Pompe disease (IOPD) is a rare, deadly, quickly‐progressing degenerative disease. Even with life‐sustaining treatment (e.g., alglucosidase alfa [ALGLU]), many patients experience continued motor impairment. The Mini‐COMET trial evaluated avalglucosidase alfa (AVAL) versus ALGLU on motor and other outcomes in IOPD. However, treatment groups were imbalanced at baseline and the trial was not powered to directly compare treatments. To supplement this limited data, we developed a modeling and simulation approach to compare AVAL versus ALGLU head‐to‐head in in silico (i.e., computer‐simulated) trials. We first developed a longitudinal clinical model to establish the relationship between changes in motor function and changes in urinary hexose tetrasaccharide (uHex4), an established biomarker in IOPD. This model was based on pooled data from Mini‐COMET (n = 21) and COMET trials (n = 100 patients with late‐onset Pompe disease, LOPD). We then conducted in silico trials mimicking Mini‐COMET. Simulated trials were informed by motor data generated from the clinical model and uHex4 profiles simulated in a quantitative systems pharmacology model. The virtual IOPD population was based on observed Mini‐COMET baseline characteristics but engineered to have well‐balanced baseline characteristics across treatment cohorts. In silico trials showed that patients with IOPD would have the greatest improvements in motor function with AVAL 40 mg/kg every other week (Q2W), suboptimal improvement with ALGLU 40 mg/kg Q2W, and no improvement with ALGLU 20 mg/kg Q2W. This study provides information on the relative efficacy of IOPD treatments and mitigates the confounding effects of imbalanced treatment cohorts. Our approach could also be applied in other rare diseases.
Synchrotron‐Based Phase‐Contrast Micro‐CT Combined With Histology to Decipher Differences Between Hereditary and Sporadic Pediatric Pulmonary Veno‐Occlusive Disease
Authors: Jeremiasen Ida , Peruzzi Niccolò , Lampei Elna , Meyer Sofie , Akyürek Levent M. , Gebre‐Medhin Erik , Mutgan Ceren , Dorfmüller Peter , Neubert Lavinia , Jonigk Danny , Galambos Csaba , Tran‐Lundmark Karin 
Published: December 2024

ABSTRACTPulmonary veno‐occlusive disease (PVOD) is a lethal variant of pulmonary hypertension. The degree of pulmonary arterial involvement varies. Here, we compare two PVOD patients who were transplanted at 8 years of age, whereof one is a homozygous EIF2AK4 mutation carrier. Tissue was imaged with synchrotron‐based micro‐CT and the results were compared with clinical data and sectioned tissue was analyzed with histology, immunohistochemistry, immunofluorescence, and in situ hybridization. Chest CT of the noncarrier exhibited scattered poorly defined ground‐glass opacities and marked septal lines, whereas the mutation carrier showed numerous nodular centrilobular ground‐glass opacities and sparse septal lines. The noncarrier developed pulmonary edema with vasodilators and 3D imaging combined with histology showed severe obstruction of interlobular septal veins and medial hypertrophy of pulmonary arteries, but no arterial or arteriolar intimal fibrosis. In contrast, the mutation carrier exhibited only mild intimal fibrosis in interlobular septal veins but severe arterial and arteriolar remodeling, including intimal fibrosis, tortuous course of arterioles, muscularization extending to the alveolar duct level and multiple vascular lumens within the same pulmonary arterial adventitia. Both patients had focally thickened alveolar septa with areas of pulmonary capillary hemangiomatosis (PCH) which colocalized with increased capillary muscularization, tenascin C expression, and deposition, as well as with matrix metalloproteinase‐9 (MMP9)/CD45 positive cells. In conclusion, synchrotron‐based phase‐contrast micro‐CT is valuable for understanding vascular remodeling. Significant differences were observed between heritable and sporadic PVOD, which may influence management strategies.
Osteoconductive Properties of Propolis‐Polycaprolactone (PCL) Scaffolds on Adipose‐Derived Mesenchymal Stem Cells
Authors: Pazhohan‐Nezhad Hadis , Samei Mahdieh , Arabi Kimia , Rahimzadeh‐Bajgiran Fatemeh , Ebrahimzadeh Mohammad H. , Saburi Ehsan 
Published: December 2024

AbstractBone tissue engineering aims to develop implants capable of repairing or replacing damaged bones resulting from trauma, cancer, or other medical disorders. To achieve this objective, it is necessary to utilize polymeric scaffolds and stem cells to create a supporting matrix that replicates the natural surroundings of bone cells. In this study, we developed a matrix of polycaprolactone (PCL) and propolis, a bee‐produced natural substance, to enhance the human adipose‐derived mesenchymal stem cells (AD‐MSCs) differentiate into osteocunductive cells. For this purpose, we used electrospinning to fabricate a PCL scaffold, and then coated with propolis. Then AD‐MSCs were cultured and differentiated on PCL and PCL/propolis scaffolds and comparing them with tissue culture plates (TCPs), a standard surface for cell culture. The viability of cells on days 1, 3, and 5 of differentiation, was measured by a Resazurin assay. To evaluate the differentiation efficiency on days 7, 14, and 21 of differentiation by measuring calcium content, alkaline phosphatase (ALP), and expression of osteogenic genes such as RUNX‐2, collagene‐I, osteocalcin, and osteonectin. Our findings indicated that cell viability was slightly higher in the TCPS group on day 3 of differentiation. However, calcium content and ALP activity were higher in the PCL and PCL/propolis groups, respectively. Additionally, the expression of osteogenic genes was greater in the PCL/propolis group on all days of differentiation. These findings suggest that mixing PCL and propolis makes a microenvironment that is similar to what happens in living things, which helps AD‐MSCs differentiate into bone tissue.
Copper‐Based MOFs as Heterogeneous Catalyst in Aza–Diels–Alder Reaction for the Synthesis of 6H‐chromeno[4,3‐b]quinoline Derivatives
Authors: Perumal Karuppaiah , Mariappan Arumugam Santhana , Nithish Kumar Subramaniyan , Shankar Bhaskaran , Ramesh Subburethinam 
Published: December 2024

AbstractThe present study focuses on the synthesis of copper‐based benzene dicarboxylic acid (Cu BDC) metal‐organic frameworks (MOF) and its application as a catalyst in the synthesis of 6H‐chromeno[4,3‐b] quinoline derivatives via Aza–Diels–Alder reactions. Aromatic amines and derivatives of O‐propargylated salicylaldehyde are employed in this synthetic strategy. The synthesized Cu BDC MOFs were studied using powder X‐ray Diffraction (PXRD), Fourier Transform Infrared spectroscopy (FTIR), Scanning Electron Microscopy (SEM), and energy‐dispersive X‐ray (EDX). The Cu BDC MOF's efficiency and reusability as catalysts have been demonstrated in the Aza‐Diels‐Alder reaction for the first time. Additionally, we proposed a mechanism for the Cu BDC MOF‐mediated synthesis of chromenoquinolines, considering experimental results and literature reports.
Next‐Generation Electrode Materials: La/Ce Doping for Superior Anodic Oxidation
Authors: Okur Melike Ceren , Öztürk Dilara , Akyol Abdurrahman 
Published: December 2024

AbstractIn this study, the characterization, optimization and effect of model compound Reactive Black 5 (RB5) dye on the process performance of lanthanum (La) and cerium (Ce) doped iridium‐ruthenium (Ir‐Ru) mixed metal oxide (MMO) electrodes were investigated. The electrodes had varying La and Ce doping levels at 5%, 10% and 20% concentrations and were coated by thermal decomposition technique. In addition, a mixed La/Ce electrode was prepared with 10% Ce and 10% La. This study focused on understanding the effects of La and Ce doping, pH, conductivity and concentration on the electrochemical degradation process. The experiments were conducted over various pH values ​​(3, 5, 7 and 9), dye concentrations (50, 100, 300 and 500 ppm), current densities (100, 200, 350 and 600 A.m‐2) and conductivities (1500, 3500, 5500 and 10000 µS.cm−1). It was found that the newly developed electrode doped with 10% Ce and 10% La showed the most efficient results. This study provides insights into optimizing the operational parameters for effective electrochemical process with the novel La/Ce doped MMO electrodes.
One‐Pot Synthesis of Fluorinated Amino Pyrimidines: Molecular Docking, ADME, and DFT Insights for SARS‐CoV‐2 MPro Inhibition
Authors: Gunjan  , Bhagat Nishtha , Choudhary Avinabh , Kumari Poonam , Kumar Pradeep , Bhagat Sunita 
Published: December 2024

AbstractThe extremely infectious SARS‐CoV‐2 virus has infected around 48 million individuals and caused over 1.22 million deaths globally since the coronavirus pandemic outbreak. In this regard, we have synthesize the novel fluorinated amino pyrimidines via a one‐pot method and analyzed their potency as an inhibitor for the SARS‐CoV‐2 MPro receptor using molecular docking studies. The binding affinities for the various synthesized analogues have been determined, and also found best results in compound 4a, 4b, 4c and 4d. Their ADME properties were looked upon for better understanding of the bioactivity of newly synthesized fluorinated amino pyrimidines. These compounds exhibit favorable ADME properties. Further, their DFT studies were carried out to understand the function of receptor by HOMO–LUMO gap and Gibbs free energies.
Microwave‐Assisted Synthesis of 2‐Aryl‐5,6,7,8‐tetrahydrobenzo[4,5]thieno[2,3‐d]pyrimidinones
Authors: Mehrabi Hossein , Alizadeh‐Bami Farzaneh , Alinaghi‐Langari Soheil 
Published: December 2024

AbstractHerein, a protocol for the synthesis of 2‐aryl‐5,6,7,8‐tetrahydrobenzo[4,5]thieno[2,3‐d]pyrimidinones is presented in two‐step. The precursor is prepared from inexpensive and readily available starting materials in high yield. Then, the desired products have been prepared using both conventional and microwave irradiation methods in presence of HCl as catalyst. It resulted that the microwave irradiation gave very lower reaction time and higher yields compared to the conventional method.
Antibacterial Activity of Lemon IntegroPectin Against Escherichia coli
Authors: Ciriminna Rosaria , Picone Pasquale , Albanese Lorenzo , Meneguzzo Francesco , Ilharco Laura M. , Nuzzo Domenico , Pagliaro M. 
Published: December 2024

AbstractLemon IntegroPectin sourced via hydrodynamic cavitation of lemon industrial processing waste in water only shows high antibacterial activity against Gram‐negative Escherichia coli. Insight on the antibacterial mechanism gained by investigating the oxidation kinetics of the phytocomplex at 0.5 mg/mL concentration in contact with the bacteria indicates that the oxidative stress, measured by reactive oxygen species (ROS) produced at the bacterial surface, is significantly higher than that generated by H2O2 0.5 M. Given the nontoxic and mitoprotective nature of this bioconjugate sustainably extracted from an abundant biological resource, these findings are promising toward a new antimicrobial treatment against polymicrobial infections unlikely to develop drug resistance.
Roles of Ce0.8Zr0.2O2 Catalysts in Boosting the Efficient Combustion of Waste Plastics
Authors: Yan Qiang , Hou Xu , Zhou Hao , Sun Xinyao , Huang Jing , Yin Li , Cui Tingting 
Published: December 2024

AbstractBecause of superior oxygen storage and release capability, Ce‐based catalysts were widely used in the oxidation reaction, while seldomly mentioned in waste plastics combustion. Herein, Ce0.8Zr0.2O2 catalysts were prepared by the complexed hydrothermal method (CeZr(C)), oxalic acid gel method (CeZr(O)), and hydrothermal method (CeZr(N)); and then, used in PE (polyethylene) combustion. Compared with PE noncatalytic combustion that exhibited an initial combustion temperature of 269 °C, CeZr(C) slightly reduced the initial combustion temperature to 263 °C, while CeZr(N) and CeZr(O) significantly reduced the initial combustion temperature to 245 and 251 °C, respectively. It was deduced that the activity of CeZr(N) and CeZr(O) in PE catalytic combustion was significantly higher than that of CeZr(C). Based on the systematic characterization, two reaction mechanisms were proposed to explain the excellent performance of CeZr(O) and CeZr(N) in PE combustion: (1) Because of the abundant surface area and O2 adsorption, CeZr(O) enhanced the activation of molecular oxygen and the formation of active oxygen, which was easier to attack C─C/C─H bond and initiate PE combustion than molecular oxygen. (2) Because of the strong acidity, CeZr(N) enhanced the activation of C─C/C─H bond in polymer molecules, which benefited the attack of molecular oxygen, and reduced the reaction temperature.
A Practical Spectroscopic Protocol Based on Sialic Acid‐S‐Protein Interaction for SARS‐CoV‐2 Detection
Authors: Özyurt Vasfiye Hazal , Çitil Burak Ekrem , Anik Ülkü 
Published: December 2024

AbstractThis work aims to investigate the possible role of sialic acids as host cell receptors for SARS‐CoV‐2 infection and hence to develop a practical spectroscopic protocol that relies on the interaction between fetuin and spike protein (S‐protein) for SARS‐CoV‐2 detection. For that purpose, firstly, synthesized gold nanoparticles (AuNPs) were functionalized with fetuin. Then, fetuin functionalized AuNPs were incubated with S‐protein and the difference in absorbance value of AuNPs at 530 nm was measured spectroscopically. The interaction between fetuin and S‐protein was characterized by using fourier transform infrared spectroscopy and atomic force microscopy methods whereas sole AuNP structure was investigated by using transmission electron microscopy technique. The experimental parameters such as fetuin amount (0, 5, 10, and 20 µg/mL) and incubation duration (0, 10, 20, 30, and 40 min) were optimized and analytical characteristics of developed biosensors were investigated. The detection limit value was calculated as 2.40 ng/mL, the linear range of detection was between 4.98 and 95.2 ng/mL, and the relative standard deviation value was 0.72% for 9.95 ng/mL S‐protein. Finally, the developed biosensor was applied to real samples that were taken from SARS‐CoV‐2 non‐infected and infected individuals.
Nitrogen‐Doped Graphitic Carbon‐CoTe2 Decorated on Carbon Aerogel Microspheres as a High‐Rate and Ultra‐Stable Electrode for Efficient Capacitive Storage
Authors: Han Wenjing , Li Jianying , Ju Hui , Yuan Lei , Liu Xu Dong , Wang Chaoyang 
Published: December 2024

AbstractNitrogen‐doped graphitic carbon‐CoTe2 decorated on carbon aerogel microspheres (NG‐CoTe2/CRF) are designed and synthesized through a scalable co‐precipitation reaction combined with a high‐temperature tellurization process. The porous and large surface‐specific CRF microspheres inhibited the further growth of CoTe2 nanoparticles, resulting in smaller dimensional NG‐CoTe2/CRF composites were achieved. The obtained NG‐CoTe2/CRF composites (smaller size particles and larger pore sizes) provide more active sites for electrochemical reactions and accelerate the transport of electrolyte ions, thereby promoting the capacitive contribution of the fast redox reaction, the capacitive contribution can even reach 93% at a scan rate of 8 mV s−1. The novel electrode material also possesses excellently ultra‐stable and high‐rate performance. Moreover, the assembled NG‐CoTe2/CRF//activated carbon (AC) asymmetric supercapacitor presents satisfactory electrochemical performance, delivering a high energy density of 49.8 W h kg−1 at a power density of 985 W kg−1 and competitive cyclic stability (125.2% retention of initial capacity after 5000 cycles). This work designs an effective synthetic route and validates the potential prospects of carbon aerogels tuning the structure of transition metal tellurides for developing high‐performance and advanced energy storage devices. This strategy can be extended to the fields of battery and electrocatalysis.
Enhancing Environment Resistance and Bioactivity of Pesticide Enabled by Structure‐Controllable Polymer Nanocarriers: Emphasizing the Role of Morphology
Authors: Yang Guang , Ren Hui , Li Qiaoran , Bi Feihu , Chen Guohu , Yu Deshui , Chen Mingjun , Wang Zhangxun , Wang Yulong , Wang Junjie 
Published: December 2024

AbstractNano‐formulated pesticides are increasingly desired to control the insect pest and plant disease with superior efficacy for guaranteeing the high yield and quality in crop production. However, the impact of nanocarrier morphology on pesticide resistance against rainwash, photolysis, and overall pesticide bioactivity remains unknown. In this work, a series of well‐defined and morphology‐controllable polymer nanocarriers for pesticide are fabricated through polymerization‐induced self‐assembly. All these generated soft nanocarriers with hydrophobic regions exhibit excellent pesticide loading capacity over 70%. After foliar spraying, the generated one‐dimensional worm‐like nanopesticides exhibit an extremely high retention of 80% on leaves after 10 mm rainfall (only 10% for naked pesticide) and a good resistance to photodegradation under UV irradiation (less than 50% for worm‐like micelle vs 70% for naked pesticide degradation after 20 h irradiation under 365 nm). Therefore, worm‐like nanocarriers show higher bioactivity than that of spherical nanocarriers. In general, the comprehensive performance order of pesticide‐loaded polymer nanocarriers is worm‐like micelle > spherical vesicle > spherical micelle. Moreover, the facilely resultant soft nanocarriers of pesticides possess a remarkable low cytotoxicity and excellent biocompatibility in human cells. This nanoplatform possesses simple fabrication, structure controllability, excellent performances, and environmental friendliness, enabling the nanocarriers promising for effective pesticide delivery.
The Effects of Ligands with Different Electron Donation on the Nitrogen Reduction Performance of Constructed Co‐MOFs: NH3 or N2H4?
Authors: Qin Ling , Zhao Ying‐Xin , Wang Ya‐Nan , An Jin‐Long , Liu Qiang , Zheng He‐Gen 
Published: December 2024

AbstractFour cobalt‐based metal‐organic frameworks (Co‐MOFs) based on different ligands with varying electron‐donating properties (dpt = 2,5‐di(pyridin‐4‐yl)‐1,3,4‐thiadiazole, NH₂bdc = 5‐aminoisophthalic acid, OHbdc = 5‐hydroxyisophthalic acid, H₂tdc = thiophene‐2,5‐dicarboxylic acid, and hfipbb = 4,4′‐(hexafluoropropane‐2,2‐diyl)bisbenzoic acid) are synthesized. Among them, Co‐dpt‐NH₂bdc demonstrates the highest nitrogen reduction reaction activity, achieving an ammonia (NH3) yield of 68.61 µg·h⁻¹·mgcat⁻¹ and Faraday efficiency (FE) of 6.75 %. The enhanced performance is attributed to stronger electronic interactions and improved charge transfer capabilities facilitated by the electron‐donating properties of NH₂bdc. Additionally, Co‐dpt‐NH₂bdc can produce hydrazine (N₂H₄), achieving N₂H₄ yield of 90.62 µg·h⁻¹·mgcat⁻¹ and FE of 65.67 %, as a byproduct caused from the interaction between the generated NH₃ and the amino group on the NH₂bdc ligand. This work highlights the potential of molecular engineering in tuning the electronic states of catalytic sites to enhance electrocatalytic activity and provides insights into the production of N₂H₄ through ligand modulation.