bluuebunny/crossref_metadata_2025 huggingface dataset:
Regulatory Guidelines for the Analysis of Therapeutic Peptides and Proteins
Authors: Elsayed Yomnah Y. , Kühl Toni , Imhof Diana
Published: February 2025

Peptides and proteins have become increasingly important in the treatment of various diseases, including infections, metabolic disorders, and cancers. Over the past decades, the number of approved peptide‐ and protein‐based drugs has grown significantly, now accounting for about 25% of the global pharmaceutical market. This increase has been recorded since the introduction of the first therapeutic peptide, insulin, in 1921. Therapeutic peptides and proteins offer several advantages over small molecule drugs, including high specificity, potency, and safety; however, they also face challenges related to instability in liquid formulations. To address this issue, numerous formulation techniques have been developed to enhance their stability. In either state, physical and chemical characterization of the peptide or protein of interest is crucial for ensuring the identity, purity, and activity of these therapeutic agents. Regulatory bodies such as the FDA, ICH, and EMA have established guidelines for the analysis, stability testing, and quality control of peptides and biologics to ensure the safety and effectiveness of these drugs. In the present review, these guidelines and the consequences thereof are summarized and provided to support the notion of developing tailored bioanalytical workflows for each peptide or protein drug.
PBPK‐Led Assessment of Antimalarial Drug Concentrations in Breastmilk: A Strategy for Optimal Use of Prediction Methods to Guide Decision Making in an Understudied Population
Authors: Almond Lisa M. , Abduljalil Khaled , Pansari Amita , Kusmider Beata , Jones Hannah M. , Rowland Yeo Karen , Gardner Iain , Faisal Muhammad , Marrast Anne Claire , El Gaaloul Myriam , Möhrle Jörg J. , Abla Nada
Published: February 2025

Treatment of breastfeeding mothers with malaria is challenging due to the lack of information describing drug exposure in milk and the daily dose to the breastfed infant. Physiologically based pharmacokinetic (PBPK) modeling was used to predict milk‐to‐plasma (M/P) ratios, infant daily doses (IDD) and relative infant doses (RID) for five antimalarials with clinical lactation data (chloroquine, pyrimethamine, piperaquine, mefloquine and primaquine). In all cases, RID was correctly categorized as above or below the WHO proposed cut‐off of 10% using two prediction models. Predicted M/P ratios were within 2‐fold of observations for 63% of studies using both models (75% and 100% were within 3‐fold for Models 1 and 2, respectively). M/P ratios, IDD and RID were predicted prospectively for seven antimalarials. RID was < 10% for amodiaquine, dihydroartemisinin, proguanil, and pyronaridine, and > 10% for lumefantrine and tafenoquine. For atovaquone, RID was > 10% with Model 1 but not Model 2. Predicted IDD were considerably lower than licensed doses for infants except for lumefantrine (Model 2) and tafenoquine (not licensed in < 2 years). Predictions were sensitive to drug properties (plasma protein binding and lipophilicity) and milk properties (creamatocrit and pH). This analysis demonstrates the utility of PBPK to predict milk exposure in the absence of clinical lactation information. These prediction methodologies can be used, alongside any licensed dosing information for < 1 year‐olds, to evaluate whether a clinical lactation study is necessary and to inform drug label or policy recommendations. The ultimate goal is to better inform optimal treatment for lactating women supporting malaria eradication.
Comparing Scientific Machine Learning With Population Pharmacokinetic and Classical Machine Learning Approaches for Prediction of Drug Concentrations
Authors: Valderrama Diego , Teplytska Olga , Koltermann Luca Marie , Trunz Elena , Schmulenson Eduard , Fritsch Achim , Jaehde Ulrich , Fröhlich Holger
Published: February 2025

A variety of classical machine learning (ML) approaches has been developed over the past decade aiming to individualize drug dosages based on measured plasma concentrations. However, the interpretability of these models is challenging as they do not incorporate information on pharmacokinetic (PK) drug disposition. In this work we compare drug plasma concentraton predictions of well‐known population PK (PopPK) modeling with classical machine learning models and a newly proposed scientific machine learning (MMPK‐SciML) framework. MMPK‐SciML allows to estimate PopPK parameters and their inter‐individual variability (IIV) using multimodal covariate data of each patient and does not require assumptions about the underlying covariate relationships. A dataset of 541 fluorouracil (5FU) plasma concentrations as example for an intravenously administered drug and a dataset of 302 sunitinib and its active metabolite concentrations each as example for an orally administered drug were used for analysis. Whereas classical ML models were not able to describe the data sufficiently, MMPK‐SciML allowed us to obtain accurate drug plasma concentration predictions for test patients. In case of 5FU, goodness‐of‐fit shows that the MMPK‐SciML approach predicts drug plasma concentrations more accurately than PopPK models. For sunitinib, we observed slightly less accurate drug concentration predictions compared to PopPK. Overall, MMPK‐SciML has shown promising results and should therefore be further investigated as a valuable alternative to classical PopPK modeling, provided there is sufficient training data.
Analysis of Leakage Channel with Different Al Composition back Barriers in AlN/GaN High‐Electron‐Mobility Transistors on Silicon
Authors: Liu Siyu , Zhuang Yihao , Li Hanchao , Cui Pengju , Xie Qingyun , Wang Yue , Xie Hanlin , Ranjan Kumud , Ng Geok Ing
Published: February 2025

This study investigates the effect of different Al compositions in the back‐barrier (BB) materials on the off‐state leakage characteristics of AlN/GaN/AlxGaN high‐electron‐mobility transistors (HEMTs) on silicon substrates. The position of the N‐type parasitic channel within the epitaxial material is further validated. Electrical performance measurements of AlN/GaN/AlGaN HEMTs with varying isolation depths are conducted, and parasitic channels in the unintentionally doped AlGaN BBs are confirmed through isolation leakage and capacitance tests. Transmission line model results reveal that the parasitic channel is an N‐type channel with a sheet resistance of 7078.4 Ω sq−1. Simulations show that the Al composition in the BB layer influences the position of the N‐type parasitic channel. As the Al composition increases to 15%, the parasitic channel contracts from the BB layer into the GaN channel layer. Isolation leakage tests on Al0.2GaN and AlN BBs, with the isolation depth controlled at the interface between the channel and the BB layers, yield leakage currents of 3.9 × 10−4 and 2 × 10−7 mA mm−1, respectively.
Combined Reactive Gas Timing Magnetron Sputtering and Glancing Angle Deposition Technique Fabrication of Vertically Aligned Amorphous TiO2 Nanorod Films
Authors: Koetniyom Wantana , Taweesup Yanaphat , Somboonsaksri Pacharamon , Srirak Manatsawee , Nakajima Hideki , Lertvanithphol Tossaporn , Patthanasettakul Viyapol , Jaruwongrungsee Kata , Pogfay Tawee , Horprathum Mati , Limwichean Saksorn
Published: February 2025

TiO2 nanostructures have been shown to enhance the performance of various advanced nanodevices, such as sensors, photovoltaics, and solar cell devices. Herein, an alternative technique is presented for the single‐step direct growth of TiO2 nanorod thin films on a substrate. This technique combines reactive gas timing magnetron sputtering with the glancing angle deposition technique and is thoroughly analyzed for its potential. The influence of the Ar:O2 timing ratio on the properties of TiO2 nanorod thin films is investigated. The analysis, using field‐emission scanning electron microscopy and grazing‐incidence X‐ray diffraction, reveals a well‐defined, vertically aligned TiO2 nanorod structure that is amorphous across all prepared samples. The optical property reveals a high transmission of over 80% in the visible regions, achieved by shorter Ar gas timing due to the increasing O/Ti ratio. The work function, influenced by morphology, is tuned by varying the Ar:O2 timing ratio, which is beneficial for developing high‐performance optical sensors and solar cell devices.
Physical Activity and Depression in Mothers of a Child With a Special Health Care Need: Informing Future Interventions
Authors: Black Brianna J. , Walch Tanis J. , Dodds Robin L. , Fitzgerald John S.
Published: February 2025

Approximately one in five children in the United States has a special health care need. Mothers of children with special health care needs have worse mental and physical health compared to other mothers. Physical activity (PA) can improve depressive symptoms (DS) and overall health; however, little is known about the acceptability of PA interventions in these mothers. Therefore, the primary aim of this cross‐sectional study was to understand the use of PA in mothers of a child with a special health care need to cope with DS. Specifically, this study examined PA norms, interests, and rationale for participation PA in 348 mothers (age = 39.3 ± 7.3 years; White = 92%; Midwest = 80.1%; employed = 59.2%; prenatal or at birth diagnosis = 51.7%). Most mothers reported meeting PA guidelines before pregnancy but not during pregnancy, postpartum, and currently, and a majority reported elevated DS. Most mothers (85%) of expressed interest in using PA and yoga to cope with DS. The majority of mothers’ viewed PA as a means to increase health and fitness to meet the needs of their children, though they failed to meet the levels of PA associated with DS reduction. Future initiatives should consider population‐specific PA norms, interests, and rationales to increase the salience of meeting PA recommendations in this population.
Heart Rate Variability in Pulmonary Arterial Hypertension
Authors: Gyawali Bishal , Roto Dominick , Lachant Michael , White R. James , Lachant Daniel
Published: February 2025

Resting heart rate has been incorporated in REVEAL risk assessment. Rest and sleep heart rate variability (HRV) measured in the home setting could provide early insight into worsening physiology in patients with pulmonary arterial hypertension (PAH). We hypothesized continuous HRV monitoring in the home setting for 7 days would be a treatment responsive measure and be associated with outcomes in PAH. This was a prospective observational study completed at the University of Rochester. We recruited two groups, one with stable background therapy and another with therapy intensification during the study. MC10 Biostamp (continuous electrocardiogram heart rate monitoring) was worn for 7 days at baseline and follow up; stable patients completed monitoring twice within 4 weeks while treatment intensification patients were assessed 3 months later. HRV was calculated using MC10 proprietary algorithm. Baseline, follow up, and changes in heart rate and HRV (rest and sleep) were compared between the groups and correlated to clinical outcomes at 2 years. Periods of activity were excluded from analysis. Non‐parametric testing was performed. Twenty‐four (10 stable and 14 treatment intensification) PAH patients had paired monitoring sessions during sleep and rest. There were no statistical differences in heart rate or HRV values at baseline or follow‐up within either stable PAH patients or those requiring treatment escalation. Additionally, the change in heart rate from baseline to follow‐up did not differ significantly between the two groups. There was no difference in HRV between patients who had clinical worsening (parenteral therapy, hospitalization, or death) within 2 years, while elevated rest and sleep heart rate did predict clinical worsening at 2 years. Unlike left ventricular systolic failure, continuous HRV for 7 days in the home setting does not appear to improve assessment in PAH, and functional testing appears to be a better way to assess treatment response and risk for clinical worsening.
DFT Investigations of Non‐Toxic Perovskites RbZnX3 (X = F, Cl, and Br): Analyzing the Structural, Electrical, Optical, Mechanical, and Thermodynamic Properties for Suitable Optoelectronic Applications
Authors: Parosh Md. Bayjid Hossain , Mansur Mohshina Binte , Nisha Nusrat Jahan , Ovi Istiak Ahmed , Islam Md. Jahirul , Al‐Humaidi Jehan Y. , Islam Md. Rasidul
Published: February 2025

Comparative exploration of structural, population analysis, mechanical, electronic, optical, and magnetic properties of a zinc‐based single, non‐toxic, inorganic halide‐based novel perovskite compound RbZnX3 (X = F, Cl, and Br) without applying pressure by using GGA‐PBE functional within the CASTEP code. Systematic investigations show mechanically stable compound with lattice parameters of the unit cell 4.25, 5.01, 5.50 Å, with indirect bandgaps of 3.637, 1.387, 0.103 eV for RbZnF3, RbZnCl3, and RbZnBr3 respectively. Band gap data shows that RbZnX3 is a semiconductor in nature, and RbZnCl3 can be an ideal photovoltaic material. From CDD analysis, all three perovskites show a combination of metallic and ionic bonding. Computed optical properties ensure this compound is beneficial in PES and EUV‐based applications, like‐ anti‐reflection surface coating and optoelectronics like solar cells, and it can be a promising element in radiation shielding, spectroscopy, and biotech fields, as well as in high absorption and infrared sectors. High reflectivity makes them suitable as solar cell coating material. Mechanical properties ensure these studied elements' ductility, machinability, and anisotropy. Absorption and reflectivity diminish where energy loss is maximum. For being diamagnetic, it is for superconductors, electromagnetic shielding, and materials testing sectors. Moreover, this study focuses on various applications and possibilities of this compound. Materials are found ductile and RbZnF3 has an excellent shear and bulk modulus. RbZnF3 exhibits more significant fracture and plastic deformation resistance than RbZnCl3 and RbZnBr3. Moderate elasticity, flexibility, and strength make these suitable for various applications. The phonon calculation indicates that RbZnF3 exhibits dynamic stability, whereas instability has been observed in RbZnCl3 and RbZnBr3. An increase in Debye temperature correlates with improved elastic modulus, elevated sound velocity, and higher melting temperature. RbZnBr3 shows higher heat capacity at (T < < θD) and shows higher energy dispersion or entropy.
Structures and Electronic Properties of TMPb16−/0/+ (TM = Sc, Y, Ti, Zr, Hf) Clusters
Authors: Wang Chaoyong , Yong Gan , Li Yanbin , Qi Fuhao , Du Hanyu , Zhao Jun , Guo Junji , Wang Kai
Published: February 2025

In this work, the structures and electronic properties of anionic, neutral, and cationic TMPb16−/0/+ (TM = Sc, Y, Ti, Zr, Hf) clusters were studied through a genetic algorithm (GA) code with density functional theory (DFT) calculations. The results show that anionic TMPb16− (TM = Sc, Y, Ti, Zr) and neutral TMPb16 (TM = Ti, Zr, Hf) clusters adopt the Frank–Kasper (FK) polyhedron as the geometric structure, while TMPb16 (TM = Sc, Y, Hf−) and all cationic states of these clusters prefer a fullerene‐like bitruncated square trapezohedron. In these clusters, the gain and loss of electrons in transition metals (TM) are similar and very small, with only Hf atom as the electron donor. The average binding energy of cationic TMPb16 is 0.02 and 0.1 eV higher than that of its anionic and neutral states, respectively. All these TMPb16 (TM = Sc−, Y−, Ti, Zr, Hf) clusters with 68 electrons show superatomic features with the electronic shell configuration of (1S)2(1P)6(1D)10(1F)14(2S)2(1G)18(2P)6(2D)10 as same as that of TMSn16 (TM = Sc−, Y−, Ti, Zr, Hf) clusters.
Rapidly Progressive Pulmonary Alveolar Proteinosis Following Cryptococcal Infection: Case Report and Literature Review
Authors: Brookes Samuel Cartmel , Sadler Alexandra , Troelnikov Alexander , Hissaria Pravin , Brown Michael Vickery , Nguyen Phan , Kim Julia , Sarkar Paroma
Published: February 2025

Pulmonary alveolar proteinosis (PAP) is a rare disease caused by accumulation of sediment within alveoli. Cryptococcosis a fungal infection typically presenting with central nervous system (CNS) and pulmonary disease. Granulocyte‐macrophage colony‐stimulating factor antibodies are associated with PAP and elevated risk of cryptococcosis. The usual interval from cryptococcal infection to the onset of PAP spans several years. Here, we describe a case of a 24‐year‐old Aboriginal Australian woman with no prior medical history, who presented with seizures from CNS cryptococcosis, and subsequently developed rapidly progressive hypoxic respiratory failure secondary to autoimmune‐PAP within weeks of initial presentation. The rate and degree of respiratory failure necessitated urgent bilateral whole lung lavage (WLL) whilst on venovenous‐extracorporeal membrane oxygenation. Our report hopes to increase recognition of PAP in the Australian population, document the utility and risks of bilateral WLL in the critically unwell patient and provide an updated literature review of PAP and cryptococcal infection.
Assessment in physics education research: Trends, patterns, and future directions
Authors: Nurjanah Siti , Sultan Jumriani , Arriza Lovieanta , Suardi Izzul Kiram , Ramadhani Shaufi , Seran D’aquinaldo Stefanus Fani , Rashid Salman
Published: February 2025

Assessment plays a fundamental role in physics education, with extensive research exploring its various dimensions. Despite this extensive research, a comprehensive bibliometric analysis synthesising trends and identifying research gaps is lacking. This study addresses this need by examining trends, patterns, and future directions in physics education assessment through a bibliometric approach. The analysis included 96 eligible publications from the Scopus database spanning 19 years (2006–2023), utilising the R package biblioshiny and VOSviewer software for analysis. Publication trends have shown positive growth and are projected to continue increasing. Key research areas encompassed the development and integration of assessment instruments, predictive modelling for student performance evaluation, and technological applications in physics education assessment. While publication numbers have grown, the analysis revealed limited international collaboration, suggesting opportunities for expanded cross‐border research partnerships. The study identified five distinct research clusters within physics education assessment, emphasising innovative assessment techniques, technology‐enhanced learning experiences, and the alignment of assessments with both curricular objectives and real‐world applications. Recommendations for future research include developing more adaptive and personalised assessment frameworks, integrating emerging technologies, particularly artificial intelligence, into learning environments, and promoting interdisciplinary approaches that bridge assessment and instruction. This study provides a valuable roadmap for future research initiatives aimed at enhancing assessment practices in physics education.
Input‐Based Adaptive Event‐Triggered Control Under a Network Resource‐Constrained Environment
Authors: Sahu Poonam , Fulwani Deepak
Published: February 2025

The work proposes an input‐based event‐triggered mechanism with parameterized low‐gain feedback for a discrete‐time system under a network resource‐constrained environment. The control input depends on a parameter , which can be adaptively scheduled according to the network conditions. The control input is designed using the seminal concept of low‐gain feedback. Further, we establish an explicit relation between inter‐event time and the control parameter. Stability with the proposed triggering rule is established, and the proposed theory is verified using an active suspension system.
Inclusive Dialog With Local Communities: Practices Among Professionals and the Battle for Equity and Public Engagement in Science Museums and Science Centers
Authors: dos Santos e Menezes Débora Teixeira , Bevilaqua Diego Vaz , Silva Douglas Falcão
Published: February 2025

This study aimed to understand the actions carried out for dialog between science centers and science museums with the public of local communities living in a situation of socioeconomic vulnerability. The study adopted a quantitative and qualitative approach and the theoretical framework of science communication, of the exercise of citizenship and of engagement with science, using concepts such as Technoscientific Citizenship, Social Appropriation of Science and Technology, and Science Capital. Also, a few previous visitor studies on the same purpose of inclusion and social equity were considered. The methodology involved the participation of professionals who work in Brazilian institutions, in two stages of data collection, both carried out online. Initially, a questionnaire was answered by 69 professionals, of whom nine took part in in‐depth interviews. The qualitative data was analyzed using the Discourse of the Collective Subject (DCS) method, from which the results have been presented in three Categories and twelve Synthesis‐Speeches. The establishment of a dialog with a broader public involves taking on a long‐term institutional commitment, developing broad access mechanisms with respect to cultural differences. It is fundamental to make constant and careful efforts to welcome a diverse public and meet the challenge of breaking down prejudices. The implementation of the social role of science centers and science museums not only democratize knowledge but promotes a freedom feeling and the raise of self‐esteem of those who engage in its activities. The results corroborated previous studies, stating that to build a legacy and to foster significant changes in the profile of the audience, the social exclusion needs to be treated as a structural, complex, and multifaceted issue.
XPS Insight Note: Multiplet Splitting in X‐Ray Photoelectron Spectra
Authors: Isaacs M. A. , Graf A. , Morgan D. J.
Published: February 2025

Photoelectron spectra can be complicated by the presence of final state effects, leading to the misinterpretation of spectra especially by analysts new to the field. In this insight note, we present a précis on the topic of multiplet splitting, a phenomenon that can produce—especially when coupled with the presence of shake‐satellites—complex spectra that may be readily misinterpreted by those new to the field of X‐ray photoelectron spectroscopy.
Isolation and Characterization of an Insulin‐Like Protein From Moringa Oleifera and Estimation of Its Antidiabetic Potential
Authors: Zaib Sumera , Khan Imtiaz , Babar Laiba , Naseer Nawal , Nadeem Danial , Fatima Ravish , Dera Ayed A. , Jaber Fadi , Rahman K.K. Mujeeb
Published: February 2025

Moringa oleifera is used all over the world as an herbal cure for a myriad of diseases. The current research focuses on the extraction of proteins from Moringa oleifera leaves, estimating their total protein content, detecting an insulin‐like protein, and evaluating its hypoglycemic effect. With the help of a Tris‐HCl buffer solution, the leaf protein extract is obtained through solvent extraction, which is subjected afterward to filtration, centrifugation, and dialysis to provide the purified supernatant and pellet. A total protein content of 8.0 ± 0.25 g/dL in both fractions is revealed by the serum albumin assay. A visible precipitation with ZnCl2 confirms the presence of an insulin‐like protein. Alpha‐amylase and alpha‐glucosidase enzyme assays are performed to test their hypoglycemic properties. Notably, the protein extract displays strong inhibition against α‐amylase, having percentage inhibition values of 75.48 and 82.93% and relevant IC50 values of 0.6 and 17.6 µM for supernatant and pellet, respectively. However, α‐glucosidase inhibition is modest, with 11.1 and 14.1% for supernatant and pellet, respectively. These findings suggest that the insulin‐like protein within the Moringa oleifera leaf protein extract can contribute to its hypoglycemic effect. This study paves the way for further exploration of this protein's potential, possibly leading to novel drug development for managing diabetes mellitus.
Construction of a Multifunctional Nanodrug Delivery System Based on Tirapazamine and Glucose Oxidase: Its Antitumor Activity
Authors: Shi Xiandong , Li Xu , Liu Baoqing , Zhang Jingyi , Zhai Wenhao , Luan Yanfei , Zhou Jiahong , Zhou Xiang
Published: February 2025

Aiming at the defects in the clinical application of tirapazamine (TPZ), this paper reports a GOX‐TPZ‐CaP@SA nanodrug delivery system. The nanodrug delivery system can enter the lysosomes of tumor cells through endocytosis. The acidic environment of the lysosomes induces the release of TPZ and glucose oxidase (GOX). When GOX catalyzes the glucose, the oxygen consumption is intensified in tumor tissues, providing suitable environmental conditions for TPZ. Research data indicate that the synergistic effect between TPZ and GOX improves the antitumor performance of the nanodrug delivery system.
Household Post‐Consumer Flexible Plastic Recycling–The Significance of Compatibilizers and Reinforcing Fillers
Authors: Nguyen Thi Hanh Tien , Cong Nguyen Thanh , Zurbrügg Christian , Dung Trinh Thi Tuyet , Ly Quang Viet , Huong Ngo Thi Thuy , Le Thanh Thao , Quang Dang Viet
Published: February 2025

Household post‐consumer flexible plastic (PCFP) consisting of films and bags is currently unattractive for recycling because of contamination. The success of recycling strategy depends on the selection of compatibilizers and fillers; however, their influence on the properties of resulting products has not been systematically reviewed. This review will analyze their impact on the mechanical properties of resulting composites and provide fundamental guidelines for the selection of compatibilizers and fillers. The addition of virgin polymer or copolymer improves the elongation at break of the composite, but it is significantly below that of original flexible plastic. Polyolefin grafted with maleic anhydride appears to be the best option for enhancing both tensile strength and modulus, achieving improvements of approximately 28.0% and 22.0%, respectively. Further enhancements can be achieved with the addition of natural fibers such as jute, corn, and piassava. For instance, jute fiber can increase tensile strength and modulus by approximately 30.6% and 160.8%, respectively. Nanomaterials also hold great potential; incorporating graphene into recycled high‐density polyethylene can enhance tensile strength and modulus by approximately 56.4% and 125.0%, respectively. Clearly, composite production represents the most viable option for PCFP recycling, where the selection of compatibilizers and fillers should play a decisive role.
Catalyst‐Free Synthesis of Substituted Thiazole‐2‐Imine Derivatives in a Mortar, and Their Photophysical Study
Authors: Mohurle Shital , Maiti Barnali
Published: February 2025

In this study, for the first time we devised a one‐pot telescopic method for synthesizing thiazol‐2(3H)‐imine using mortar‐pestle grinding under solvent‐free conditions. The reaction involves isothiocyanate, primary amine, and α‐bromoketones as precursors. The protocol demonstrated a broad substrate scope of 19 derivatives confirmed by various spectroscopic techniques. The reported approach is simple to operate, has mild reaction conditions, and affords the desired products in good to outstanding yields up to 98% in 10 to 20 min. UV‐visible and fluorescence spectroscopic techniques were used to investigate the photophysical characteristics of 9 selected thiazol‐2(3H)‐imine derivatives. The absorption and emission spectra show a maximum peak wavelength (λmax) at 295 ̶ 305 nm and 369 ̶ 370 nm, respectively.
Synthesis, Anti‐enzymatic Appraisal, In Silico, and SAR Analysis of 5‐Aryl/Heteroaryl‐2,2‐dimethyl‐1,3‐dioxane‐4,6‐dione Derivatives
Authors: Khatoon Saira , Mehfooz Haroon , Shehzadi Syeda Aaliya , Saeed Aamer , Kalsoom Saima , Channar Pervaiz Ali , Ismail Hammad , Rauf Abdul , Naveed Sana , Taslimi Parham , El‐Seedi Hesham
Published: February 2025

A sequence of new 5‐aryl/heteroaryl‐2,2‐dimethyl‐1,3‐dioxane‐4,6‐dione derivatives were synthesized by condensing Meldrum's acid and triethyl orthoformate with differently substituted aromatic and heteroaromatic amines in good to excellent yields. The chemical structures were characterized by spectroscopic techniques and the synthesized entities were evaluated for chymotrypsin and urease inhibition. Interestingly, among the synthesized derivatives, compound containing 5‐nitropyridin‐2‐yl ring exhibited dual inhibition activities with IC50 value (8.67 ± 0.1) close to the control (Chymostatin:8.24 ± 0.11) against chymotrypsin; and (29.21 ± 0.98) close to the control (Thiourea:21.25 ± 0.15) urease in µM concentration. Further, molecular docking analysis was performed on the 3D crystal structure of Jack bean urease protein and a serine proteinase α‐chymotrypsin with synthesized ligands, to observe the binding interactions. All the synthesized compounds docked well into the active sites of the proteins, the most active compound showed H‐bonding interaction with amino acid HIS A 594 residue through carbonyl oxygen of dioxane ring and CME A 592 through oxygen of nitro group against 3La4 urease protein, while against chymotrypsin, it revealed the hydrogen bonding between amino acids: SER C 217, GLY C 216, and SER C 190. The role of pharmacophore was evaluated using the diverse substituents on aromatic/heteroaromatic rings, and on the basis of that SAR was developed.
Tailored rGO@Fe3O4 and rGO@Co3O4 Nanocomposites for Treatment of Organic Toxic Effluents: Modeling, Optimization, Kinetics, and Recyclability Evaluation
Authors: Kanwal Amina , Shahzadi Tayyaba , Riaz Tauheeda , Iqbal Javed , Bedowr Noha Said
Published: February 2025

Water pollution has emerged as an important concern because polluted water damages the whole ecosystem. In order to prevent the loss of contaminated water, reduced graphene oxide‐based materials i.e rGO@Fe3O4 and rGO@Co3O4 have been synthesized. Synthesized nanomaterials were characterized by different techniques like UV–visible spectroscopy, EDX, and XRD spectroscopy, which confirmed the synthesis of rGO@Fe3O4 and rGO@Co3O4 with average size of 3.34 and 3.07 nm, respectively. Functional groups involved in synthesis and stabilization of nanocomposites were identified by FTIR spectrophotometry, while crystalline structure was depicted by SEM. By optimizing different factors maximum % removal of dyes i.e 96% and 94% by rGO@Fe3O4 for rhodamine B and alizarin R, respectively, and 94% and 92% by rGO@Co3O4 for rhodamine B and alizarin R, respectively, within contact time of 20 min were observed under tungsten lamp. Kinetics study revealed adsorption mechanism followed by pseudo 2nd order reaction as R2 values of both dyes were 0.98 and 0.99 with synthesized nanomaterials. Freundlich isotherm was best‐fitted isotherm, and thermodynamics study described the spontaneity and endothermic nature of adsorption mechanism. Reusability of synthesized materials was analyzed about 5 times, and hydroxyl radicals involved in photocatalytic degradation, was examined through different types of scavengers.
A New Cu2+‐Binding 1,3‐Benzodioxole‐Contaning N‐Acylhydrazone Protects Saccharomyces cerevisiae Cells from Oxidative Stress
Authors: Barbosa Barbara Marinho , Pires Daniele C. , Galvácsi Antal , Gaudard Anna Júlia , Flores Leonã S. , Sánchez‐López Carolina , Correa Charlane C. , Cukierman Daphne S. , Hureau Christelle , Kállay Csilla , Pereira Marcos D. , Quintanar Liliana , Rey Nicolás A.
Published: February 2025

Copper dyshomeostasis is related to an increase in oxidative stress that, in turn, has been associated with a myriad of diseases and physiological aging. Based on this, the study of compounds with moderate affinity for this biometal is of interest. In this scenario, a new, highly stable, and non‐toxic (assessed in S. cerevisiae) 1‐methylimidazole‐containing N‐acylhydrazone, HX1Diox, is synthesized and characterized, including by XRD. The compound forms complexes of 1:1 and 1:2 copper(II)‐to‐ligand stoichiometries in solution, while only the non‐charged 1:2 compound, [Cu(X1Diox)2], is isolated in the solid state. In this case, each hydrazone unit is fully deprotonated and coordinates, in the iminolate X1Diox− form, as an N2O‐ meridional tridentate ligand. The soluble cationic species [Cu(X1Diox)(OH2)x]+ and [Cu(HX1Diox)(X1Diox)]+ are detected solely in solution, and stability constants of 12.49(4) and 28.42(6) are determined, respectively, for each of them. Interestingly, HX1Diox shows promising activity as a scavenger of superoxide radical anions, assessed in vitro, and eukaryotic cells by using wild‐type and SOD1‐deficient strains of S. cerevisiae yeast. Altogether, these results point to a promising copper interaction profile of HX1Diox, which, coupled with its favorable antioxidant profile, encourages further studies in the context of ROS‐related diseases.
Surface‐Functionalized ZnO Quantum Dot Fillers for Silicone Rubber Composites with Enhanced Antibacterial Performance
Authors: Xie Xinxin , Jiang Peilong , Ma Wenqiang , Feng Chao , Cai Lifan , Zhu Guiyou , Guo Jianwei
Published: February 2025

ZnO QDs (zinc oxide quantum dots) have potential value in the field of silicone rubber due to their excellent antimicrobial properties. However, the poor dispersion of ZnO QDs in silicone rubber limits their application. The surface functionalization of ZnO QDs can improve their dispersion in silicone rubber. This study showed that the surface of ZnO QDs could be effectively functionalized by using different kinds of silane coupling agents KH550 (3‐aminopropyltriethoxysilane), KH570 (3‐acryloyloxypropyltrimethoxysilane), KH580 (3‐mercaptopropyltriethoxysilane), A151 (vinyltriethoxysilane) and HD128 (phenyltriethoxysilane). The surface‐functionalized ZnO QDs show a reduction in particle size to 4–5 nm. The number and size of agglomerated particles on the surface of surface‐functionalized ZnO QDs/RTV (room temperature vulcanized silicone rubber) composites were significantly reduced. Meanwhile, the surface roughness decreased by 92.10% (KH550), 93.08% (KH570), 91.36% (KH580), 85.43% (A151), and 90.86% (HD128), respectively, and the viscosity was increased by 2.90% (KH550), 4.35% (KH570), 2.90% (KH580), 1.54% (A151), and 3.62% (HD128), respectively. ZnO QDs‐KH570 has the best dispersion effect. Furthermore, the antibacterial rate of ZnO QDs‐KH570/RTV against Escherichia coli and Staphylococcus aureus achieved 99.9% when the additional amount of ZnO‐KH570 QDs was 0.1%, which indicated excellent antibacterial performance and could contribute to the development of silicone rubber medical supplies.
Thermal Management Applications of Phase Change Microcapsules with the PDA‐Modified TiO2 as a Multilayered Shell
Authors: Cheng Han , Tang Bo , Bao Huayang , Shan Fan , Lu Chunxu , Yan Fubin
Published: February 2025

The novel multilayer shell phase change microcapsule (NePCM), which consists of paraffin/titanium dioxide‐polydopamine (PW/TiO2‐PDA), is prepared by a two‐step method. The PDA deposits on the TiO2 surface through self‐polymerization of dopamine (DA). The NePCM5 and NePCM‐PDA‐0.6 samples have maximum phase change enthalpies of 106.43 and 80.12 J g−1, respectively. There is no trend of continuous increase in phase change enthalpy with increasing PDA content, which may attribute to the agglomeration behaviors caused by the excessive PDA content. The PW encapsulated within the microcapsules maintains stable phase change performances during the storage and release processes of thermal energy. The as‐prepared microcapsules show regular monolayer and multilayer spherical core‐shell structures. The average size of the NePCM5 and NePCM‐PDA‐0.6 samples are approximately 259.4 and 311.4 nm, respectively. The particle size of nanoscale microcapsules is advantageous for improving heat transfer efficiency, maintaining uniform distribution, optimizing mechanical properties, and reducing phase change lag of thermal storage systems (TES) in industrial applications. The obtained microcapsules are applied to modify thermal insulation coatings based on the low thermal conductivity of the PW. The maximum temperature difference and the lowest thermal conductivity reach 19.70 °C (5 mm) and 0.126 W (m·K)−1 (5 mm) after adding the NePCM‐PDA‐0.6. The resulting coating have a high stability, low thermal conductivity, superior mechanical strength, high heat storage and heat preservation effect. Therefore, the stability of the PW can be further enhanced and the thermal conductivity of PW/TiO2 microcapsules is reduced by coating the TiO2 shell layer. The double‐shell microcapsules possess distinct advantages and wide application prospects in coatings, construction and textiles fields.
Method for Increasing the Porosity of Anodic TiO2 Nanotubes by Anodization in Short Time
Authors: Li Xiaoqi , Wang Jiahao , Fu Zhongyou , Dai Guiming , Tang Yu , Chu Fei , Hou Ting , Wang Yiyin , Song Ye
Published: February 2025

Various functional modifications of anodic TiO2 nanotubes (ATNTs) have been widely studied, but the control of porosity of ATNTs is the key to depositing nanofunctional materials into the tubes. It is difficult to obtain ATNTs with a high porosity in a short anodizing process. The morphologies of ATNTs obtained by one‐step anodization and two‐step anodization were compared in this work. In the process of one‐step anodization at 50  V for 30 min, the surface covering layer on the surface of the obtained ATNTs could reduce the porosity of the nanotube arrays (only 4.58%). However, the titanium substrate, with concaves left after the first step anodization in the electrolyte containing polyethylene glycol (PEG600), was once again anodized at 50 V for only 10 min, and the porosity of the formed ATNTs was increased to 21.50%.
Click Chemistry‐Based Bioconjugation of Iron Oxide Nanoparticles
Authors: Asad Shno , Ahl David , Suárez‐López Yael del Carmen , Erdélyi Máté , Phillipson Mia , Teleki Alexandra
Published: February 2025

Superparamagnetic iron oxide nanoparticles (SPIONs) exhibit unique properties for diverse biomedical applications, including drug delivery and diagnostic imaging. Actively targeted SPIONs enhance delivery to diseased sites, reducing side effects and enhancing treatment efficacy. However, the development of reproducible functionalization protocols is challenged by the erratic behavior of nanoparticles in suspensions, such as agglomeration and sedimentation. In this study, a functionalization method is developed and systematically optimized to attach the Fc‐region of antibodies onto silica‐coated SPIONs via click chemistry, ensuring controlled ligand orientation on the particle surface. The synthesis and successive modifications of silica‐coated SPIONs with organic moieties are presented resulting in the final click conjugation with antibodies targeting intercellular adhesion molecule 1 (ICAM1). This protein is upregulated on epithelial cell surfaces during gastrointestinal inflammation. Thermogravimetric analysis and infrared spectroscopy confirm successful SPION functionalization after each modification step. Cell viability assessment indicates no adverse effects of bioconjugated particles. Quantitative elemental analysis reveals significantly higher iron concentration in inflammation‐induced Caco‐2 cells exposed to ICAM1‐modified particles compared to non‐conjugated counterparts. Furthermore, laser scanning confocal microscopy of these cells suggests surface interaction and internalization of bioconjugated SPIONs, underscoring their potential for targeted imaging and therapy in inflammatory diseases.
Ultrasensitive Electrochemical Screening of Circulating Tumor Cells Over Single‐Atom Nanozyme Integrated 3D Nanoarray
Authors: Wu Peilin , Li Yi , He Xun , Fan Jiwen , Li Shuping , Zhang Limei , Tai Yunze , Wei Bin , Luo Han , Yao Yongchao , Wu Min , Yan Lin , Luo Fengming , Ying Binwu , Li Zhengchi , Sun Xuping , Chen Jie
Published: February 2025

Late‐stage diagnosis is a major contributor to cancer mortality and thus leads to increased fatality, making early detection crucial for improving survival rates. Circulating tumor cells (CTC), detectable before primary tumors become clinically apparent, have emerged as vital biomarkers for the early identification of aggressive cancers. Here, develop a single‐atom nanozyme integrated nanoarray as a 3D nano‐biointerface for ultrasensitive electrochemical screening of CTCs from hepatocellular carcinoma. This cytosensor is capable of identifying CTC at a single‐cell level, achieving an impressive area under the curve of 0.96 in receiver operating characteristics, comparable to simulated multi‐indicator diagnostic strategies. This screening strategy shows great potential for the non‐invasive early detection of hepatocellular carcinoma and is promising to be applied universally to early cancer diagnosis.
Organic Molecular Amino Acids Additives Containing Amide Groups for Uniform Zinc Deposition in Aqueous Zinc Ion Batteries
Authors: Niu Bo , Zhu Chen , Yuan Haiyang , Xu Wence , Liang Yanqin , Li Zhaoyang , Jiang Hui , Cui Zhenduo , Gao Zhonghui , Zhu Shengli
Published: February 2025

Aqueous Zn‐metal batteries have been considered as a potentially sustainable energy storage device. They often suffer from poor reversibility and cyclability due to metallic Zn dendrites and parasitic reactions. However, the previous perspectives and mechanisms, coupled with their intricate functional groups for dendrite growth, H2 evolution, and Zn metal corrosion, render the selection criteria of electrolyte additives inherently ambiguous. Herein, it takes amino acids as an example and detailed explored the impact of three typical groups ─NH2, ─COOH, and ─CO─NH2. It is identified that the primary determinant of amide groups can be used as active sites to refine the Zn2+ ion solvation structure and promote Zn deposition. At the Zn metal‐electrolyte interface, the chemisorption of amide onto the surface of the Zn anode inhibits hydrogen evolution and facilitates planar deposition of Zn. As a result, the Zn||Zn cell with optimal amino acids with amide group shows remarkable cycling durability under a current density of 10 mA cm−2. When combined with the NH4V4O10 cathode, the assembled coin cell retains ≈60% of its capacity after 500 cycles. This amino acids molecule additive, emphasize the role of amide group in fine‐tuning Zn2+ solvation structures and Zn/electrolyte interface electrochemical properties.
Ce Single Atom with Cascaded Self‐Circulating Enzyme‐Like Activities and Photothermal Activities for Cancer Therapy
Authors: Guo Jialiang , Jin Mengdie , Huang Yongkang , Yin Leilei , Li Xiaopeng , Du Yaping , Zhai Xinyun
Published: February 2025

Specific regulation of the tumor microenvironment (TME) is a potential strategy for tumor therapy. Although many TME‐responsive nanozymes have been developed for tumor therapy, the limited substrates affect the therapeutic effect. In this study, cerium single‐atom nanozymes (Ce SAs) are prepared by immobilizing cerium (Ce) using zeolitic imidazolate framework‐8 (ZIF‐8) as a precursor. The reversible conversion between Ce3+ and Ce4+ endows Ce SAs with multiple enzyme‐like activities, such as peroxidase (POD)‐like activity, oxidase (OD)‐like activity, catalase (CAT)‐like activity, glucose oxidase (GOD)‐like activity, and glutathione peroxidase (GSH‐Px)‐like activity. All of the above enzyme activities give Ce SAs cascade self‐circulation properties and can be used for tumor therapy in the TME. In addition, the prepared Ce SAs also have photothermal properties, which can achieve photothermal therapy (PTT) of tumor cells under 808 nm near‐infrared (NIR) irradiation. Combining the cascade self‐cycling enzyme‐like activities and the photothermal properties of Ce SAs, this synergistic therapy makes Ce SAs have attractive efficacy in tumor treatment.
Challenges and Prospects of Catalyst Design and Environmental Applications for On‐Site Hydrogen Peroxide Production via Diverse (Photo)Electrochemical Reaction Pathways
Authors: Wang Zhenguang , Liu Shuling , Liu Yanyan , Wei Xinao , Liang Ning , Sang Zenong , Jiang Jianchun , Li Baojun
Published: February 2025

Hydrogen peroxide (H2O2) is an environmentally friendly and efficient oxidant with diverse applications in the chemical industry, medicine, energy, and environmental protection. While the anthraquinone oxidation process has traditionally dominated industrial H2O2 production, its complexity and high pollution levels present significant challenges. In response, alternative methods such as electrochemical, photochemical, and photoelectrochemical pathways have emerged, providing greener and more sustainable solutions. These innovative approaches leverage only water, oxygen, and solar or electrical energy, positioning them as viable substitutes for the energy‐intensive anthraquinone process. This review delves into the latest advancements in H2O2 production through the twoelectron oxygen reduction reaction (2e−ORR), twoelectron water oxidation reaction (2e−WOR), and the synergistic two‐channel pathway (2e−ORR + 2e−WOR) in (photo)electrochemical systems, focusing on reaction pathways. It discusses underlying mechanisms, evaluation parameters, and the design of high‐performance catalysts for on‐site H2O2 production in environmental applications. Recent developments in advanced (photo)electrocatalysts over the past five years are highlighted, including key design strategies that enhance catalytic performance. The review also addresses future challenges and prospects in catalyst design and practical environmental applications of (photo)electrochemical systems for H2O2 production, serving as a valuable reference for researchers in the field.
Construction and Particulate Filtration Performance of Bacterial Cellulose‐Derived Aerogels Optimized by Plant Polysaccharides
Authors: Han Han , Wang Hetang , Wang Rujie , Duan Zhijie , Jiang Xiaodong , Du Jiaqi
Published: February 2025

Air pollution has emerged as a global challenge, posing significant threats to public health and human well being. This issue has garnered substantial attention from researchers focused on developing environmentally friendly and sustainable materials. This study synthesizes bacterial cellulose (BC)‐derived aerogels based on plant polysaccharides and BC using a directional freeze‐drying technique, followed by surface modification with methyltrimethoxysilane (MTMS). The physicochemical characteristics of these BC‐derived aerogels are thoroughly investigated to elucidate the interaction mechanisms between plant polysaccharides and bacterial cellulose at the molecular level, and their capabilities for particulate matter filtration are explored. The results demonstrate that incorporating plant polysaccharides and MTMS into BC aerogels results in synergistic mechanical properties characterized by a unique combination of softness and rigidity. Notably, sodium alginate shows the highest affinity for bacterial cellulose and MTMS, leading to optimal reinforcement effects. An oriented honeycomb structure forms internally within the aerogels, potentially reducing pressure drop. Furthermore, these aerogels exhibit a “fiber+pore” multi‐filtration mechanism, achieving up to 97% filtration efficiency specifically for PM2.5 particles. These findings suggest bacterial cellulose‐derived aerogels could be a sustainable alternative for mitigating air pollution.