bluuebunny/crossref_metadata_2025_split huggingface dataset:
Stereoselective Ring‐Opening Polymerization of Racemic Lactide by Racemic Organo‐Catalyst at Room Temperature: Direct Access to Stereocomplex Polylactides
Authors: Lone Mohammad Umer , Roy Raj Kumar 
Published: October 2024

AbstractThe stereoregularity of poly(lactide) (PLA) plays a significant role in its physicochemical properties. In recent years, various metallic and nonmetallic catalysts have been developed. Organic catalysts, in particular, have garnered attention due to their potential use in biomedical applications, making them safer options. This study presents the design of a cost‐effective thiourea‐based racemic organocatalyst [(rac‐TU)Me] and its effective utilization in ring‐opening polymerization (ROP) of lactide. Using the catalyst and optimized base (N,N‐dimethylcyclohexylamine), ROP in dichloromethane achieved 98% monomer conversion and controlled molecular weights in 48 h. The polylactides obtained using this catalyst exhibited moderate tacticity, with a Pm value ranging from 0.71 to 0.78. The bulk structure of synthesized poly(lactic acid) (PLAs) is extensively studied using DSC, FTIR, and WAXS. The DSC analysis indicated stereoregular PLAs synthesized from rac‐lactide exhibited a higher melting transition than isotactic PLAs. Furthermore, the FTIR and WAXS studies revealed characteristic peaks and patterns typically associated with stereocomplex PLAs. These analytical results confirm the stereocomplex bulk structures of these PLAs synthesized using this organic catalyst [(rac‐TU)Me].
Polymeric Advancements in Transdermal Drug Delivery: A Comprehensive Review on Stability, Safety, and Biocompatibility
Authors: Raghav Arvind , Rastogi Vaibhav , Chandra Phool , Prabahar A. Elphine , Verma Amit Kumar , Saxena Urvashi , Durgapal Sumit , Singh Bhavana , Verma Anurag 
Published: October 2024

AbstractTransdermal drug delivery systems have received a lot of attention due to their noninvasive nature and possible advantages over standard drug administration methods. Because transdermal administration systems skip the gastrointestinal tract and hence avoid hepatic first pass metabolism, also the chance of adverse effects such as liver malfunction and gastrointestinal tract discomfort is low. This comprehensive review explores the various aspects of polymeric advancements in transdermal drug delivery, encompassing their roles as matrix and microreservoir formers, microneedles, pressure sensitive adhesives, rate controlling membranes, and many other components. The article emphasizes the importance of biocompatibility, chemical compatibility, and stability of polymers within the transdermal delivery system. Furthermore, it delves into the recent advancements in synthetic and natural polymer‐based transdermal drug delivery systems. Thus, a comprehensive search strategy is conducted in electronic databases such as PubMed, Scopus, and Web of Science to write this review paper. The scope of this investigation involves an in‐depth study of the various polymeric materials used, their formulations, and the mechanisms that support their efficacy in delivering medications over the skin barrier. Additionally, it explores the challenges associated with stability and safety concerns, while highlighting novel approaches to overcome these problems. Furthermore, the review discusses the biocompatibility of polymeric materials, crucial for ensuring minimal adverse effects and maximum therapeutic efficacy.
Evaluating the Transmission Type Reference Chamber for Small Field Dosimetry
Authors: Sait A. Aziz , Yoganathan S. A. , Dev Nilay , Rastogi Nikhil , Pandey S. P. , Mani Sunil , Boopathy Raghavendiran 
Published: October 2024

AbstractTo assess the efficacy of a transmission‐type parallel plane reference chamber (T‐REF) for small‐field percentage depth dose (PDD) measurements using two high‐resolution detectors. The study utilizes microSilicon and microDiamond detectors for small‐field measurements, both with and without a T‐REF reference chamber. TrueBeam linear accelerator provides various photon energies (6X, 6XFFF, 10X, 10XFFF) for depth dose measurements. A sun‐nuclear 3D water tank is used to measure the PDD up to a depth of 15 cm. Analysis of the data includes a 1D gamma passing rate calculated using an in‐house MATLAB program. The study compares the PDD measurements obtained with and without the T‐REF. The T‐REF exhibits negligible beam perturbations across different field sizes and energies. The overall maximum mean PDD differences are 0.31 ± 0.16% for microSilicon and 0.33 ± 0.17% for microdiamond. The overall mean 1D gamma passing rate is 99.6 ± 0.2%. This study demonstrates that the T‐REF is a reliable and effective reference detector for small‐field radiation dosimetry.
Adsorption Effects of Isoniazid Drug Over Carbon Nanotube (C56H16) and Ab‐Initio Molecular Dynamics Simulation (ADMP) – A Computational Quantum Chemical Approach
Authors: Pandey Anoop Kumar , Singh Vijay , Mishra Gaurav , Dwivedi Apoorva 
Published: October 2024

AbstractTuberculosis (TB) is a deadly disease of global concern. The previous work studies the geometric optimization, vibrational analysis, TDDFT, and electronic properties of the TB pathogen drug isoniazid (ISO). This communication will discuss the changes in geometry, electronic properties, and shielding parameters of ISO‐absorbed carbon nanotube (CNT) (CNT‐ISO, C56H16). This study has used the DFT/B3LYP/6–311G (d, p) method for the first time to report ISO's electronic structure and interaction parameters on the CNT surface. The same level theory is used to discuss the thermodynamic stability of CNT‐ISO. The calculated UV spectra of CNT are compared with UV spectra of CNT‐ISO by using the same level theory in a water solvent, which provides a better comprehension of CNT as a drug delivery system after absorption of the ISO in the human body. The nature and strength of interactions have been discussed with the help of NBO and AIM analysis, and the frontier orbital highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO‐LUMO) gap, chemical softness, and chemical hardness have been calculated to understand its complete chemical properties. The characters of the frontier molecular orbitals are discussed and analyzed by comparing the DOS spectra of CNT with CNT‐ISO. It has also examined the scan plot of interaction with time using ab‐initio dynamics simulation (ADMP) calculations.
Molybdenum Disulfide–Zinc Oxide Mixed Phase Network as Water Purifier
Authors: Dhariwal Anjali , Banerjee Diptoni , Prabahar A. E. 
Published: October 2024

AbstractThe present work reports the development of oxide‐sulfide hybrid by simple hydrothermal process where zinc oxide (ZnO) prepared by simple chemical process is added in situ during the growth of molybdenum disulfide (MoS2) by hydrothermal process. The as prepared sample is characterized by X‐ray diffraction (XRD), field emission scanning electron microscope (FESEM), and energy dispersive X‐ray analysis (EDX). XRD confirms the coexistence of both ZnO and MoS2 in the sample whereas FESEM shows that fractal kind of sulfide structures get developed over ZnO rod. EDX carries the information regarding the stoichiometry of the sample. The sample is proven to be an excellent remover of textile dyes by synergistic effect of photocatalysis and adsorption with almost 100% efficiency following simple first‐order reaction kinetics. When the porous structure of the sample helps the process of adsorption, the charge transfer mechanism has been assumed to be responsible for photocatalytic dye degradation. The latter involves the transferring of electrons or holes between the photocatalyst and the dye molecules, leading to the generation of reactive species that initiate the degradation process. The combined effect of these two processes takes only 30 min to degrade textile dyes like Bengal rose (BR) and methylene blue (MB). Thus, the present work is supposed to serve as milestone in the associated field.
SWATH‐MS Based Secretome Proteomic Analysis of Pseudomonas aeruginosa Against MRSA
Authors: Zheng Yi‐Feng , Lin Yu‐Sheng , Huang Jing‐Wen , Tang Kuo‐Tung , Kuo Cheng‐Yu , Wang Wei‐Chen , Chien Han‐Ju , Chang Chih‐Jui , Hu Nien‐Jen , Lai Chien‐Chen 
Published: October 2024

ABSTRACTThe study uses Sequential Window Acquisition of All Theoretical Fragment Ion Mass Spectra (SWATH)‐MS in conjunction with secretome proteomics to identify key proteins that Pseudomonas aeruginosa secretes against methicillin‐resistant Staphylococcus aureus (MRSA). Variations in the inhibition zones indicated differences in strain resistance. Multivariate statistical methods were applied to filter the proteomic results, revealing five potential protein biomarkers, including Peptidase M23. Gene ontology (GO) analysis and sequence alignment supported their antibacterial activity. Thus, SWATH‐MS provides a comprehensive understanding of the secretome of P. aeruginosa in its action against MRSA, guiding future antibacterial research.
Congruency between clinician‐assessed risk and calculated risk of 1‐year mortality in patients with pulmonary arterial hypertension: A retrospective chart review
Authors: Raina Amresh , Sketch Margaret R. , Wu Benjamin , Broderick Meredith , Shlobin Oksana A. 
Published: October 2024

AbstractThe objective of this analysis was to compare clinician‐based and formally calculated risk assessments by REVEAL Lite 2 and COMPERA 2.0 and to characterize parenteral prostacyclin utilization within 90 days of baseline in high‐risk patients. A multisite, double‐blind, retrospective chart review of patients with pulmonary arterial hypertension (PAH) was conducted with an index period of January 2014–March 2017. Patients were categorized into the “any PAH medication” or “prostacyclin‐enriched” cohort based on latest PAH medication initiated within the index period. Clinicians classified the patient's 1‐year mortality risk as “low,” “intermediate,” or “high” based on their clinical assessment. REVEAL Lite 2 and COMPERA 2.0 scores were independently calculated. Risk assessment congruency was evaluated. Parenteral prostacyclin use was evaluated within 90 days of baseline. Thirty‐two clinicians participated and abstracted data for 299 patients with PAH. At baseline, mean patient age was 52 years, 6‐min walk distance was 226 m, and most patients were WHO functional class II or III. Half of the patients (53%) were classified by clinician assessment as intermediate risk, while most were classified as high risk by REVEAL Lite 2 (59%) and intermediate‐high risk by COMPERA 2.0 (52%). Parenteral prostascyclins were underutilized in high‐risk patients, and not initiated in a timely fashion. Clinician‐assessed risk category was incongruent with tool‐based risk assessments in 40%–54% of patients with PAH, suggesting an underestimation of the patient's risk category by clinician gestalt. Additionally, there was a lack of timely prostacyclin initiation for patients with PAH stratified as high‐risk by either tool.
Performance Study and Application of Antioxidant Peptides CHCIWM and CHCPWM
Authors: Dong Liang , Ma Jun , Li Yanan , Cong Hailin , Yu Bing 
Published: October 2024

AbstractWhen the level of reactive oxygen species (ROS) increases abnormally in the body, it damages tissue cells and is closely related to the occurrence of various chronic diseases. Antioxidant peptides (APs) are a class of active short peptides with antioxidant capacity, which have great research value. In this paper, two APs were designed and synthesized based on the structural features of APs: CHIWM (AP1) and CHCPWM (AP2). The reactive sites and activities of APs were analyzed using the quantum chemical density functional theory (DFT) method. The reactive sites are all located in the indolyl heterocycle of tryptophan residues, among which AP1 has a smaller energy gap and single point energy. Multiple free radical scavenging assays showed that AP1 and AP2 had stronger antioxidant activity than the positive control, glutathione (GSH). For scavenging DPPH free radicals, the IC50s values were 0.613 mg/mL and 0.606 mg/mL, respectively. In cellular assays, both AP1 and AP2 were able to scavenge ROS in the cells and attenuate cellular damage. In conclusion, AP1 and AP2 designed in this paper have good antioxidant activity and have the potential to be applied in the treatment of chronic diseases caused by cellular oxidative damage.
Leveraging the Potential of Iqbal MCR: An Efficient Synthetic Route to Structurally Complex Tripeptidyl Ketones via Sequential Iqbal‐3CR/Ugi‐4CR
Authors: Sebastian Sini Karunthayil , Stellance Arun , Sadanandan Shinu Vanaja 
Published: October 2024

AbstractHighlighting the potential of Iqbal multicomponent reaction (MCR), a streamlined two‐step MCR synthetic strategy is proposed for the rapid assembly of structurally complex tripeptidyl ketones, which are valuable building blocks for developing novel peptidomimetics. The approach utilizes consecutive Iqbal MCR and Ugi MCR under mild room temperature conditions, eliminating the need for laborious column chromatography purification. This work demonstrates Iqbal MCR's propensity to generate a diverse library of N‐(3‐oxopropyl) carboxamides containing carboxyl functionality, which can be readily elaborated further to tripeptidyl ketones through subsequent Ugi MCR.
Pyrene‐Modified Blue Emitters for OLED Applications: Efficiency and Stability Advancements
Authors: Zhao He , Han Wenkun , Bi Yan , Xu Jianan , Ma Xiaoyu , Su Chunhui 
Published: October 2024

AbstractBlue light materials have always posed a challenge in the OLED industry due to their high energy, which negatively impacts the stability of organic luminescent materials. Consequently, there is a significant disparity in efficiency and lifespan compared to red and green materials. In this study, we successfully synthesized three blue fluorescent luminescent materials with high fluorescence quantum efficiency by utilizing pyrene as the core. The 1,6‐positions of pyrene were substituted with diphenylamine and further modified with methoxy, isopropyl, and dibenzofuran. These modifications were introduced to enhance efficiency, increase spatial site resistance, and improve structural rigidity. Each structure exhibits a maximum current efficiency of over 8.2 cd/A and a maximum external quantum efficiency (EQE) of more than 5.8%. Notably, the compound N1,N6‐bis(4‐isopropylphenyl)‐N1,N6‐bis(2‐methoxyphenyl)pyrene‐1,6‐diamine (BD1), with methoxy modification, achieves a maximum current efficiency of 9.3 cd/A. Additionally, the compound N1,N6‐bis(dibenzo[b,d]furan‐4‐yl)‐N1,N6‐di‐o‐tolylpyrene‐1,6‐diamine (BD2) exhibits significantly less EQE roll‐off. This article provides valuable insights into the substitution‐based modification strategy for optimizing blue light performance in OLED applications.
A Bacterial Capturing, Neural Network‐Like Carbon Nanotubes/Prussian Blue/Puerarin Nanocomposite for Microwave Treatment of Staphylococcus Aureus‐Infected Osteomyelitis
Authors: Jin Liguo , Liu Hanpeng , Wang Chaofeng , Liu Xiangmei , Mao Congyang , Zhang Yu , Li Zhaoyang , Zhu Shengli , Jiang Hui , Cui Zhenduo , Zheng Yufeng , Wu Shuilin 
Published: October 2024

AbstractStaphylococcus aureus (S. aureus)‐infected osteomyelitis is a deep tissue infection that cannot be effectively treated with antibiotics. Microwave (MW) thermal therapy (MTT) and MW dynamic therapy (MDT) based on MW‐responsive materials are promising for the therapy of bacteria‐infected osteomyelitis occurring in deep tissues that cannot be effectively treated with antibiotics. In this work, the MW‐responsive system of carbon nanotubes (CNTs)/Prussian blue (PB)/puerarin (Pue) with stable network‐like structures is constructed. The PB is grown in situ on the CNTs, and its introduction not only reduces the aggregation of the network‐like structures of the CNTs, but the large specific surface area and mesoporous structure can also provide many active sites for the adsorption of oxygen and polar molecules. Pue is a natural anti‐inflammatory material that reduces inflammation at the infection site. The composite of the CNTs and PB avoids the skin effect and thus can improve dielectric and reflection losses. The MW thermal response of CNTs/PB/Pue is mainly due to the occurrence of reflection loss, dielectric loss, multiple reflections and scattering, interface polarization, and dipole polarization. In addition, under MW irradiation, the CNTs/PB/Pue can produce reactive oxygen species (ROS), such as singlet oxygen (1O2), hydroxyl radical (·OH).
Waterborne Polyurethane Micelles Reinforce PEO‐Based Electrolytes for Lithium Metal Batteries
Authors: Shi Zhen , Zhou Hongru , Fan Zixin , Guo Kairui , Nie Hui , Zhou Xingping , Xue Zhigang 
Published: October 2024

AbstractAlthough solid polymer electrolytes have been developed for several decades, poly(ethylene oxide) (PEO) or polymers with ethoxy (EO) segments are still one of the most promising candidates for advanced batteries. The low ionic conductivity and lithium‐ion transference number as well as the deterioration of mechanical properties after coupling with lithium salts restrict its further adoption. Herein, a serial of PEO‐based composite electrolytes optimized by waterborne polyurethane are prepared via blend method. With the assistance of H2O, ionic type waterborne polyurethane assembles into flexible micelles, in which hydrophobic segments as the core and hydrophilic groups as the shell. Utilizing this feature of waterborne polyurethane, PEO and Li salt (LiTFSI) aqueous solution is slowly added to the organic solution of waterborne polyurethane to compound in situ, and polymer composite electrolytes are fabricated. The multilevel (hydrogen bonds with different binding energy) and multiscale (deformation of flexible micelles) dynamic interaction endows the composite electrolyte with attractive mechanical properties. The assembled Li|Li symmetric battery with the molar ratio of EO to Li salts of 8:1 exhibits excellent cycling stability up to 800 h at 0.1 mA cm−2, and the assembled Li|LiFePO4 battery can be stably cycled at 1C for >400 cycles.
Fusing Allosteric Ribozymes with CRISPR‐Cas12a for Efficient Diagnostics of Small Molecule Targets
Authors: Guo Lichuan , Zhang Shu , Du Xinyu , Zhou Mo , Gu Hongzhou 
Published: October 2024

AbstractThe CRISPR‐Cas systems are adopted as powerful molecular tools for not only genetic manipulation but also point‐of‐care diagnostics. However, methods to enable diagnostics of non‐nucleic‐acid targets with these systems are still limited. Herein, by fusing ligand‐dependent allosteric ribozymes with CRISPR‐Cas12a, a derived CRISPR‐Cas system is created for efficient quantitative analysis of non‐nucleic‐acid targets in 1–2 h. On two different small molecules, the system's generality, reliability and accuracy is demonstrated, and show that the well operability of this system can enable high‐throughput detection of a small molecule in blood samples. The system can be further converted to rely on allosteric deoxyribozyme instead of allosteric ribozyme to recognize non‐nucleic‐acid targets and transduce the signal to CRISPR‐Cas12a for amplification, likely making it easier for storage and more consistent in data generation as DNA possess a stability advantage over RNA. This (deoxy)ribozyme‐assisted CRISPR‐Cas12a system anticipates that it can facilitate bioanalysis in various scientific and clinical settings and further drive the development of clinical translation.
Value deployment in set‐based design: Design space propagation to integrate manufacturing in the narrowing‐down process
Authors: de Oliveira Mayara Silvestre , Peixer Guilherme Fidelis , Rosa Marcelo Augusto , Forcellini Fernando Antônio , Barbosa Jader Riso , Cadena Jaime Andrés Lozano 
Published: October 2024

AbstractValue is crucial to lean product development (LPD) and set‐based design (SBD). Nevertheless, the literature needs to present more research on value definition and deployment to support exploring the design space. This scenario hinders the operationalization of lean initiatives in product development. This paper proposes a value deployment (VD) method for SBD, applying quality function deployment (QFD) matrices. We undertook a research action on the design of a TRL‐6 magnetic air conditioner. As a result, we aligned teams and development efforts toward value, building clarity and cohesion about the contribution of subsystems to product performance. Furthermore, VD enabled the integration of manufacturing in decision‐making. Our work paves the way for SBD in terms of practical relevance for industrial and systems engineering, assisting managers in adopting LPD and aligning integrated product teams toward value.
Locating
Authors: Ivanov Vitalii , Evtuhov Artem , Dehtiarov Ivan , Trojanowska Justyna 
Published: October 2024

AbstractWhen assembling machine elements, it is necessary to ensure the correct positioning of parts and units in the assemblies. When machining workpieces, they must be correctly oriented to the elements of the technological system. The relative orientation of products in assemblies and workpieces during machining is achieved by locating.
Product Quality
Authors: Ivanov Vitalii , Evtuhov Artem , Dehtiarov Ivan , Trojanowska Justyna 
Published: October 2024

AbstractManufacturing engineering considers accuracy to be the degree to which parameters of a finished product conform to the dimensions, shape, and other characteristics specified in a technical drawing. A designer determines the level of manufacturing accuracy and surface roughness based on requirements to ensure the functional purpose of a product.
Explicit A Posteriori Error Representation for Variational Problems and Application to TV-Minimization
Authors: Bartels Sören , Kaltenbach Alex 
Published: October 2024

AbstractIn this paper, we propose a general approach for explicit a posteriori error representation for convex minimization problems using basic convex duality relations. Exploiting discrete orthogonality relations in the space of element-wise constant vector fields as well as a discrete integration-by-parts formula between the Crouzeix–Raviart and the Raviart–Thomas element, all convex duality relations are transferred to a discrete level, making the explicit a posteriori error representation –initially based on continuous arguments only– practicable from a numerical point of view. In addition, we provide a generalized Marini formula that determines a discrete primal solution in terms of a given discrete dual solution. We benchmark all these concepts via the Rudin–Osher–Fatemi model. This leads to an adaptive algorithm that yields a (quasi-optimal) linear convergence rate.