bluuebunny/crossref_metadata_2025_split huggingface dataset:
Mixed‐Valence BN‐Doped Corannulene Trimer Radical Cations
Authors: Gao Yapei , Liu Zheming , Li Tao , Zhao Wanxiang 
Published: October 2023

AbstractMixed‐valence (MV) dimers have been extensively investigated, however, the structure and properties of purely organic MV trimers based on open‐shell polycyclic aromatic hydrocarbons remain elusive. Herein, unprecedented MV BN‐doped corannulene radical cations [BN‐Cor1]3⋅⋅2+ ⋅ 2[BArylF4]− and [BN‐Cor2]3⋅⋅2+ ⋅ 2[BArylF4]− were synthesized via chemical oxidation, and their structures were unambiguously confirmed by single‐crystal X‐ray diffraction. These uncommon radical cations consist of three corannulene cores and two [BArylF4]− anions, and three corannulene motifs [BN‐Cor1]3⋅⋅2+ and [BN‐Cor2]3⋅⋅2+ in the unit cell exhibit a trimer structure with a slipped π‐stacking configuration. Detailed structural analyses further revealed that the corannulene cores exhibit an infinite layered self‐assembly configuration, allowing their potential applications as building blocks for molecular conductors. The detection of a forbidden transition (Δms=±2) by electron paramagnetic resonance (EPR) spectroscopy further confirmed the existence of two unpaired electrons in the π‐trimers and the MV characteristic of these two species. Variable‐temperature EPR and conductivity measurements suggested that the BN‐doped π‐trimers exhibited antiferromagnetic coupling and conductivity properties.
Tetrahedraphene: A Csp3‐centered 3D Molecular Nanographene Showing Aggregation‐Induced Emission
Authors: Oró Arturo , Romeo‐Gella Fernando , Perles Josefina , Fernández‐García Jesús M. , Corral Inés , Martín Nazario 
Published: October 2023

AbstractThe bottom‐up synthesis of 3D tetrakis(hexa‐peri‐hexabenzocoronenyl)methane, “tetrahedraphene”, is reported. This molecular nanographene constituted by four hexa‐peri‐hexabenzocoronene (HBC) units attached to a central sp3 carbon atom, shows a highly symmetric arrangement of the HBC units disposed in the apex of a tetrahedron. The X‐ray crystal structure reveals a tetrahedral symmetry of the molecule and the packing in the crystal is achieved mostly by CH⋅⋅⋅π interactions since the interstitial solvent molecules prevent the π⋅⋅⋅π interactions. In solution, tetrahedraphene shows the same electrochemical and photophysical properties as the hexa‐tBu‐substituted HBC (tBu‐HBC) molecule. However, upon water addition, it undergoes a fluorescence change in solution and in the precipitated solid, showing an aggregation induced emission (AIE) process, probably derived from the restriction in the rotation and/or vibration of the HBCs. Time‐Dependent Density Functional Theory (TDDFT) calculations reveal that upon aggregation, the high energy region of the emission band decreases in intensity, whereas the intensity of the red edge emission signal increases and presents a smoother decay, compared to the non‐aggregated molecule. All in all, the excellent correlation between our simulations and the experimental findings allows explaining the colour change observed in the different solutions upon increasing the water fraction.
Stereospecific Aminative Cyclizations Triggered by Intermolecular Aza‐Prilezhaev Alkene Aziridination
Authors: Smith Matthew J. S. , Tu Wenbin , Robertson Craig M. , Bower John F. 
Published: October 2023

AbstractUnder acidic reaction conditions (TFA), deprotection of BocNR(OSO2R) reagents triggers intermolecular aminative cyclizations of alkenes equipped with pendant nucleophiles. The processes are predicated on a sequence of stereospecific intermolecular aza‐Prilezhaev aziridination followed by stereospecific SN2‐like opening by the pendant nucleophile. The method offers broad scope with respect to the nucleophile (N‐, O‐ or C‐based), alkene and cyclization mode, allowing the installation of two contiguous stereocenters under operationally simple conditions.
Metal‐free sp2‐C7−H Borylation of Tryptophan Containing Peptides and Late‐stage Modification
Authors: Meena Rachana , Shekhar Shashank , Ansari Shabina B. , Tiwari Ashwani , Lal Jhajan , Reddy Damodara N. 
Published: October 2023

AbstractThe discovery of milder and robust strategies to enable the introduction of organoboronates in peptides remains conspicuously underdeveloped. Herein, we demonstrate an efficient method for the site‐selective sp2‐C7−H borylation of tryptophan under metal‐free condition using BBr3 directed by pivaloyl group. The versatility of this approach is that gram scale synthesis and C7‐borylated N‐Phth‐Trp(N‐Piv)(C7‐BPin)‐OMe was modified into various C7‐substituted derivatives. Moreover, the strategy enables for the peptide elongation and late‐stage borylation of peptides, natural product Brevianamide F and drug Oglufanide.
Effect of Host Cholesterol on the Membrane Dynamics of Outer Membrane Lipids of Mycobacteria
Authors: Adhyapak Pranav , Liang Kuan , Duan Mojie , Kapoor Shobhna 
Published: October 2023

AbstractThe ability of Mycobacterium tuberculosis to remain dormant after primary infection represents the prime cause of new TB cases throughout the world. Hence, diagnosis and treatment of individuals hosting dormant mycobacterium is one of the crucial strategies to be adopted for the prevention of Tuberculosis. Among many strategies unleashed by the latent bacterium, one of them is scavenging host cholesterol for carbon source. Cholesterol modifies lipid membranes over many scales and here, its effect on mycobacterial membrane biophysics and the subsequent effect on partitioning of antibiotics into cholesterol‐ enriched mycobacterial membranes was investigated. Our research showed that cholesterol alters the phase state behavior of mycobacterial outer membrane lipids by enhancing the overall membrane order at the headgroup and acyl chain region and is integrated into both ordered and disordered domains/phases, with a preference for the latter. Exogenous cholesterol further alters the drug partitioning behavior of structurally different drugs, pointing to a larger clinical potential of using more hydrophobic medications to target dormant bacteria.
Branched poly‐l‐lysine for cartilage penetrating carriers
Authors: Gonzales Gavin , Hoque Jiaul , Gilpin Anna , Maity Biswanath , Zauscher Stefan , Varghese Shyni 
Published: October 2023

AbstractJoint diseases, such as osteoarthritis, often require delivery of drugs to chondrocytes residing within the cartilage. However, intra‐articular delivery of drugs to cartilage remains a challenge due to their rapid clearance within the joint. This problem is further exacerbated by the dense and negatively charged cartilage extracellular matrix (ECM). Cationic nanocarriers that form reversible electrostatic interactions with the anionic ECM can be an effective approach to overcome the electrostatic barrier presented by cartilage tissue. For an effective therapeutic outcome, the nanocarriers need to penetrate, accumulate, and be retained within the cartilage tissue. Nanocarriers that adhere quickly to cartilage tissue after intra‐articular administration, transport through cartilage, and remain within its full thickness are crucial to the therapeutic outcome. To this end, we used ring‐opening polymerization to synthesize branched poly(l‐lysine) (BPL) cationic nanocarriers with varying numbers of poly(lysine) branches, surface charge, and functional groups, while maintaining similar hydrodynamic diameters. Our results show that the multivalent BPL molecules, including those that are highly branched (i.e., generation two), can readily adhere and transport through the full thickness of cartilage, healthy and degenerated, with prolonged intra‐cartilage retention. Intra‐articular injection of the BPL molecules in mouse knee joint explants and rat knee joints showed their localization and retention. In summary, this study describes an approach to design nanocarriers with varying charge and abundant functional groups while maintaining similar hydrodynamic diameters to aid the delivery of macromolecules to negatively charged tissues.
Pott's puffy tumor: A case report
Authors: Vadiee Gholamreza , Beshali Mohamad , Jahangiri Soodeh , Eghlidos Zahra , Rahimian Zahra , Mirzaei Farhad 
Published: October 2023

Key Clinical MessagePott's puffy tumor is a rare condition primarily occurring in the younger population. This report highlights the clinical suspicion and diagnosis of Pott's puffy tumor in those presenting with favorable presentations, especially adolescents.AbstractPott's puffy tumor (PPT) is characterized as frontal bone subperiosteal abscess and osteomyelitis, a rare condition primarily occurring in adolescents following frontal sinusitis or head trauma. We present a case of atypical PPT in a 12‐year‐girl following an insect bite. The patient presented with painful forehead swelling for 4 weeks without any history of head trauma or signs of sinusitis. She had a history of a purulent pimple 2 months before presentation, following an insect bite. The primary diagnosis of PPT was made based on clinical and imaging findings. The patient was treated surgically and medically with intravenous antibiotics and had a satisfactory recovery upon the 6‐month follow‐up visit. This case highlights the differential diagnosis and thorough evaluation for PPT in a child with acute headache and forehead swelling, even without sinusitis symptoms.
A challenging diagnosis of idiopathic multicentric Castleman disease with complex systemic presentation: A case report
Authors: Strach Magdalena , Kuszmiersz Piotr , Chmura Łukasz , Korkosz Mariusz 
Published: October 2023

Key Clinical MessageIdiopathic multicentric Castleman disease (iMCD) is challenging to diagnose due to clinical similarities with other conditions, such as Still's disease. Once diagnosed, iMCD may be effectively managed with the anti‐interleukin‐6 antibody siltuximab.AbstractHere, we present the case of a 19‐year‐old Polish woman with persistent fever and enlarged lymph nodes and whose diagnosis remained inconclusive following initial clinical assessments and extensive laboratory analyses. The patient had subsequent complaints of joint pain and erythema which were suspicious of Still's disease and resolved with treatment with tocilizumab. Later, the progression of symptoms, such as lymphadenopathy, and elevated interleukin‐6 levels were consistent with Castleman disease, leading to the diagnosis of idiopathic multicentric Castleman disease seven years after the patient first reported symptoms. Treatment with the anti‐interleukin‐6 antibody siltuximab resulted in complete symptom resolution and normalization of inflammatory parameters. No adverse events were reported due to treatment with siltuximab.
Metastatic signet‐ring cell carcinoma of the testis: An unusual case report in Syria
Authors: Alsayed‐Ahmad Zein A. , Mayo Mohammed , Alshaker Hassan , Jarjanazi Leen , Zakkour Zeina , Sanaa Rima , Bilal Yara , Chammout Anwar 
Published: October 2023

Key Clinical MessageThe case of a 44‐year‐old male with signet‐ring cell adenocarcinoma metastasis in the testis emphasizes the significance of immunohistochemistry in identifying the primary site of metastatic tumors. Further research is needed to establish effective treatment strategies for rare malignancies like small intestine signet‐ring cell carcinoma. Early diagnosis and appropriate treatment are crucial for improved patient outcomes.AbstractMetastasis to the testes is a rare occurrence, and identifying the primary site of origin can pose a significant challenge. Signet‐ring cell carcinoma (SRCC) is an uncommon subtype of adenocarcinoma typically found in the stomach but can also occur in other organs. This case report presents a 44‐year‐old male with signet‐ring cell adenocarcinoma metastasis in the right testis. The patient's initial clinical manifestation was testicular painful swelling, and subsequent immunohistochemical analysis using CK7, CK20, and CDX2 markers suggested a gastrointestinal origin. Normal upper and lower endoscopies rise suspicion of a small intestinal origin. The rarity of SRCC of the small intestine and the lack of clinical trials make treatment decisions difficult. This case highlights the importance of immunohistochemistry in determining the primary site of metastatic tumors and underscores the need for further research to establish optimal treatment strategies for rare malignancies like SRCC of the small intestine. As early diagnosis and appropriate treatment are critical for better patient outcomes.
Unobstructed infracardiac total anomalous pulmonary venous connection in a 7‐month‐old infant: A rare case report
Authors: Shhada Eman , Nahle Ali Alakbar , Hamdar Hussein , Jawad Ali , Hasan Hasan , Hamra Mohammad Shadi , Saleh Mohannad , Al‐dairy Alwaleed , Daood Huda 
Published: October 2023

Key Clinical MessageThis case underscores the importance of early detection and treatment for total anomalous pulmonary venous connection, a rare congenital heart condition, through comprehensive newborn physical exams and prompt specialist referrals.AbstractTotal anomalous pulmonary venous connection (TAPVC) is a rare form of congenital heart disease that is typically diagnosed in neonates. TAPVC has four subtypes, with the infracardiac type at risk of obstruction. TAPVC is usually diagnosed in newborns but can occur in other age groups. In this case, a 7‐month‐old male with recurrent cyanotic episodes was diagnosed with TAPVC of the infracardiac type using computed tomography angiography. The patient underwent successful surgical repair with a favorable postoperative course and was discharged in stable condition, and further follow‐up was not possible beyond 2 months. This case emphasizes the importance of early recognition and management of this condition to prevent the progression of subsequent complications.
Development of a Reference Process Model for the Modularization of Production‐Related Logistics in the Chemical Industry
Authors: Gryczycha Kai , Pannok Maik , Lier Stefan 
Published: October 2023

AbstractTrends towards product differentiation, fast changing market conditions, and shorter product lifecycles demand flexible production solutions for the chemical industry. Modular production systems promise to provide the required capacities as needed in a short period of time. However, the potential of modular production systems can only be fully utilized if they are embedded in modular and thus flexible logistics processes. For this reason, standardized logistic modules need to be defined. Process standardization is the starting point for reducing the number of variants and minimizing the number modules. Thus, in this paper a reference process model is developed. The standardized processes defined in this model are then used to form modules by applying a method from cluster analysis.
Reaction‐Based Electrochemiluminescent Chemodosimeters for Reactive Species Detection in Biomedical Applications
Authors: Cheekatla Subba Rao , Yoon Hey Young , Choi Sang‐Hyun , Lee Jun‐Seok 
Published: October 2023

AbstractElectrochemiluminescence (ECL) probes are powerful molecular sensors that surpass the capabilities of conventional fluorescence or absorbance techniques. ECL offers distinct advantages, including exceptional photophysical properties, cost‐effectiveness, rapid response in sample analysis, high selectivity and sensitivity, ease of operation, portability, and high quantum yields. These advantages make ECL an ideal modality for quantifying biologically relevant species without disrupting regular cellular processes. The development of highly sensitive strategies for disease targets is of paramount importance in the fields of biological science and medicine. Furthermore, the increasing concerns surrounding the environment and health have resulted in the urgent need of discovering new sensors and biomarker detection approaches that are economically viable. Significant research has been conducted on chemosensors, called chemodosimeters, which utilize selective reaction‐based turn‐on phenomena. This review presents the research achievements in the design protocols, mechanisms, and recognition applications of various types of the reaction‐based ECL chemodosimeter. It specifically covers applications in the quantification of thiols, reactive oxygen‐nitrogen species (ROS/RNS), and gaseous signalling molecules. By shedding light on the ECL potential, we aim to inspire chemists and chemical biologists to explore novel strategies. These advancements will lead to the improved detection and visualization of biomedical targets.
An effective autism spectrum disorder screening method using machine learning classification techniques
Authors: Balasubramanian Jaishankar , Gururaj Bharathi , Gayatri Nandam 
Published: October 2023

SummaryNowadays, autism spectrum disorder (ASD) is one of the fastest‐growing developmental disorders globally. Screening test consumes more time and expensive to detect the autism signs. Due to advances in artificial intelligence and machine learning (ML), Autism can be predicted at the initial stage. Numerous researches have been conducted using different methods, but none of these researches presented any anticipated results about the capability to predict autism traits under different age groups. Therefore, this paper proposes an effectual prediction method based upon ML strategy to develop a mobile application for predicting ASD of any age people. The autism prediction model is developed by five ML classifiers, such as Gaussian Naive Bayes, Decision Tree Classifier, K‐Nearest Neighbors (KNN), Multinomial Logistic Regression (MLR), Support Vector Machine (SVM) and also a mobile application is developed using proposed prediction method. The proposed method is analyzed with IAPQ records gathered from certain areas in Erode district, Tamil Nadu, India. From the analysis, the SVM classifier achieves maximum sensitivity of 23.14%, 6.04%, 5.89%, 11.03% than other classifiers, like Gaussian Naive Bayes, Decision Tree Classifier, KNN, and MLR.
Federated malware detection based on many‐objective optimization in cross‐architectural IoT
Authors: Zhang Zhigang , Zhang Zhixia , Cui Zhihua 
Published: October 2023

SummaryWith the rising adoption of the Internet of Things (IoT) across a variety of industries, malware is increasingly targeting the large number of IoT devices that lack adequate protection. Malware hunting is challenging in the IoT due to the variety of instruction set architectures of devices, as shown by the differences in the relevant characteristics of malware on different platforms. There are also serious concerns about resource utilization and privacy leaks in the development of conventional detection models. This study suggests a novel federated malware detection framework based on many‐objective optimization (FMDMO) for the IoT to overcome the problems. First, the framework provides a cross‐platform compatible basis with the federated mechanism as the backbone, while avoiding raw data sharing to improve privacy protection. Second, an intelligent optimization‐based client selection method is designed for four objectives: learning performance, architectural selection deviation, time consumption, and training stability, which leads malware detection to retain a high degree of cross‐architectural generalization while enhancing training efficiency. Based on a large IoT malware dataset we constructed, containing 62,515 malware samples across seven typical architectures, the FMDMO is evaluated comprehensively in three scenarios. The experimental results demonstrate the FMDMO substantially enhances the model's cross‐platform detection performance while preserving effective training and flexibility.
Special issue on High‐Performance Computing Conference (BASARIM 2022)
Authors: Kaya Kamer , Şener Cevat , Yenigün Hüsnü 
Published: October 2023

SummaryThis is an editorial for the Special Issue on the 7th High‐Performance Computing Conference (BAŞARIM 2022) organized on May 11–13, 2022, at Sabanci University Altunizade Digital Campus, İstanbul.
Prebiotic Vitamin B3 Synthesis in Carbonaceous Planetesimals
Authors: Paschek Klaus , Lee Mijin , Semenov Dmitry A. , Henning Thomas K. 
Published: October 2023

AbstractAqueous chemistry within carbonaceous planetesimals is promising for synthesizing prebiotic organic matter essential to all life. Meteorites derived from these planetesimals delivered these life building blocks to the early Earth, potentially facilitating the origins of life. Here, we studied the formation of vitamin B3 as it is an important precursor of the coenzyme NAD(P)(H), which is essential for the metabolism of all life as we know it. We propose a new reaction mechanism based on known experiments in the literature that explains the synthesis of vitamin B3. It combines the sugar precursors glyceraldehyde or dihydroxyacetone with the amino acids aspartic acid or asparagine in aqueous solution without oxygen or other oxidizing agents. We performed thermochemical equilibrium calculations to test the thermodynamic favorability. The predicted vitamin B3 abundances resulting from this new pathway were compared with measured values in asteroids and meteorites. We conclude that competition for reactants and decomposition by hydrolysis are necessary to explain the prebiotic content of meteorites. In sum, our model fits well into the complex network of chemical pathways active in this environment.
Solid‐State Electrolytes and Electrode/Electrolyte Interfaces in Rechargeable Batteries
Authors: Chai Simin , He Qiong , Zhou Ji , Chang Zhi , Pan Anqiang , Zhou Haoshen 
Published: October 2023

AbstractSolid‐state batteries (SSBs) are considered to be one of the most promising candidates for next‐generation energy storage systems due to the high safety, high energy density and wide operating temperature range of solid‐state electrolytes (SSEs) they use. Unfortunately, the practical application of SSEs has rarely been successful, which is largely attributed to the low chemical stability and ionic conductivity, ineluctable solid‐solid interface issues including limited ion transport channels, high energy barriers, and poor interface contact. A comprehensive understanding of ion transport mechanisms of various SSEs, interactions between fillers and polymer matrixes and the role of the interface in SSBs are indispensable for rational design and performance optimization of novel electrolytes. The categories, research advances and ion transport mechanism of inorganic glass/ceramic electrolytes, polymer‐based electrolytes and corresponding composite electrolytes are detailly summarized and discussed. Moreover, interface contact and compatibility between electrolyte and cathode/anode are also briefly discussed. Furthermore, the electrochemical characterization methods of SSEs used in different types of SSBs are also introduced. On this basis, the principles and prospects of novel SSEs and interface design are curtly proposed according to the development requirements of SSBs. Moreover, the advanced characterizations for real‐time monitoring of interface changes are also brought forward to promote the development of SSBs.