bluuebunny/crossref_metadata_2025_split huggingface dataset:
Novel Cyclopropyl Appended 1,3‐Thiazole‐2‐Imines as Multi‐Target Agents: Design, Synthesis, Biological Evaluation and Computational Studies
Authors: Zaman Hina , Saeed Aamer , ul Muntaha Tamknat , Ismail Hammad , Rashid Muhammad 
Published: November 2024

AbstractIn drug development, the 1,3‐thiazole‐2‐imines scaffolds are widely used to discern novel and potential therapies for the elimination of the most challenging diseases. The cyclopropyl motif is found in various medications such as antiviral drug Paxlovid, used to treat COVID‐19. Its presence enhances the metabolic stability and lipophilicity of drugs, making them more effective. Therefore, in the present work, we developed a library of novel cyclopropyl clubbed 1,3‐thiazole‐2‐imines (6 a–h) from the efficient cyclization between multistep synthesized thiourea precursors and ethyl 2‐chloroacetoacetate. Subsequently, the in vitro biological screening including antibacterial, α‐amylase, and proteinase K inhibition was carried out to assess their inhibition potential. In general, all synthesized compounds revealed moderate to significant potency. The compound (6 a) with no substitution at the phenyl ring exhibited the highest inhibitory activity amongst all, with an IC50 value of 1.716±0.062 μM against proteinase K. Fortunately, this compound (6 a) also unfolded the most significant antibacterial potential against B. subtilis showing 20 mm zone of inhibition. The compound (6 d) possessing a naphthyl ring was found to be the most potent inhibitor of amylase displaying IC50 value of 1.634±0.002 μM. Diverse substitution patterns on the framework of 1,3‐thiazole‐2‐imine pharmacophores provided a valuable basis for SAR analysis. Over and above, computational studies including DFT, molecular electrostatic potential, molecular docking, and ADMET were conducted to predict the chemical reactivity, ligand‐protein binding interactions, and drug‐likeness of synthesized compounds. Hence these studies highlighted our synthesized compounds as novel antibacterial, α‐amylase, and proteinase K inhibitors. Further research could be encouraged by modifying the substituents and their positions on the structure to attain the potent efficacy of these compounds.
A Synthetic Approach to Singlet Phospholo[3,4‐c]thiophene Biradicals via the Conversion from Phosphole to Thiophene
Authors: Ueta Yasuhiro , Kasai Junnosuke , Ito Shigekazu 
Published: November 2024

AbstractThis paper proposes a molecular design for open‐shell singlet biradicals through a synthetic study of phospholo[3,4‐c]thiophenes in which the phosphole ring is fused with thiophene. The sulfur‐bridged diyne was converted into the titanacycle intermediate, and the subsequent treatment with chlorodiphenylphosphine provided the corresponding phosphole via the [2+2+1] cycloaddition process. The −CH2SCH2‐bridged phosphole oxide could be isomerized to the corresponding thiophene structure probably because of the larger aromaticity of thiophene rather than phosphole. The 4,6‐dihydrophospholo[3,4‐c]thiophene 5‐oxide derivative was triflated to give the thiophene‐fused cyclic phosphonium salt, which could generate the desired singlet biradical by treatment with potassium hydride. In addition, pai‐extension of the 4,6‐dihydrophospholo[3,4‐c]thiophene 5‐oxide unit using the Pd‐catalyzed cross‐coupling reaction with arylstannanes was accomplished, and the resultant isolable 5,6‐dihydro‐4H‐phospholo[3,4‐c]thiophene derivatives showed potent characters as precursors of singlet biradical. The generation of biradical phospholo[3,4‐c]thiophenes was supported by the [4+2] trapping reaction and the 1,2‐migration leading to a cyclic phosphaalkene.
Mechanical Properties and In Vitro Degradation Study of Modified‐Polylactic Acid Block Copolymers/Polyetheretherketone Biocomposites
Authors: Shi Meng , Zhu Ge , Lin Ning , Ma Jingzhi 
Published: November 2024

ABSTRACTPolylactic acid (PLA) plays a crucial role in addressing global environmental concerns, particularly the challenges of achieving carbon peak and neutrality goals. Polyetheretherketone (PEEK) has emerged as a potential orthopedic implant material due to its excellent mechanical properties, elastic modulus similar to human bone, wear resistance, and good biocompatibility. In this study, PEEK/PLA (PEEK/PLA) composites were prepared using a film‐casting method. PEEK exhibits a spherical structure and can be dispersed in the PLA matrix, demonstrating good compatibility with PLA. Additionally, PEEK acts as a heterogeneous nucleating agent, reducing the surface free energy barrier for the crystallization nucleation of PLA molecules and promoting PLA crystallization. When the PEEK content is 8%, the tensile strength and Young's modulus of the composite material increase by 15.45% and 91.23%, respectively, compared to pure PLA. Furthermore, the introduction of the copolymer (PCxLyA) not only improves the compatibility between PLA and the blend but also successfully regulates the mechanical properties and in vitro degradation of the composite by adjusting the ratio of ε‐caprolactone and L‐lactide in the copolymer. This study not only delves into the modification strategies and methods for PLA composites but also provides new insights for developing biomedical materials with excellent properties.
Adapting measures of motor imitation for use by caregivers in virtual contexts: Reliability, validity, and sensitivity to change
Authors: Ingersoll Brooke , Howard Mya , Oosting Devon , Carter Alice S. , Stone Wendy L. , Berger Natalie , Wainer Allison L. , Britsch Emily R. ,   RISE Research Network
Published: November 2024

AbstractEarly imitation challenges for children with autism are thought to contribute to broader delays in their social communication development. As such, imitation is an important intervention target for young children with and showing early signs of autism, and efforts are underway to disseminate evidence‐based imitation interventions into community settings. To our knowledge, there are currently no established imitation assessments that have been validated for use in virtual contexts. This study was designed to examine the reliability and validity of two caregiver‐implemented imitation measures delivered with support from a remote virtual assessor. Study participants (177 caregiver‐child dyads) were enrolled in a large, multisite study that is examining the effectiveness of a caregiver‐implemented intervention delivered through the Part C early intervention (EI) system across four states. Results indicate that the assessments can be administered remotely with strong fidelity, internal reliability, predictive validity, discriminant validity, convergent validity, and sensitivity to change. Stability over time was adequate. These findings suggest that imitation skills can be measured effectively using a remote caregiver‐implemented assessment, which provides greater opportunity for virtual clinical trials targeting social communication in young children.Clinical Trial RegistrationThe trial protocol was registered at ClinicalTrials.gov (NCT05114538).
Harnessing Green Intellectual Capital for Sustainable Development: The Dynamic Capabilities Approach to Environmental Policy
Authors: Aisha Begum Md , Swamy T. N. V. R. L. 
Published: November 2024

ABSTRACTThis research explores the critical role of Green Intellectual Capital (GIC) in fostering business sustainability within the Indian hotel industry, with a particular focus on the mediating effect of dynamic capabilities. GIC comprises three key components such as Green Human Capital (GHC), Green Relational Capital (GRC), and Green Structural Capital (GSC). Dynamic capabilities, which enable organizations to sense, seize, and transform resources in response to environmental changes, play a crucial role in enhancing the relationship between GIC and sustainability outcomes. Using a quantitative approach, a survey was conducted with 400 professionals from the Indian hotel sector. Structural equation modeling (SEM) was applied to examine the relationships between GIC, Dynamic capabilities, and Business sustainability. The findings reveal that GHC and GRC have significant direct effects on business sustainability, while GSC's impact is primarily mediated by dynamic capabilities. The results emphasize that dynamic capabilities allow hotels to adapt and innovate in the face of sustainability challenges, ensuring long‐term business viability. This work addresses a gap in the existing literature by focusing on the hospitality sector in a developing economy, offering practical insights for hotel managers to leverage GIC and dynamic capabilities to improve sustainability. It also contributes to theoretical frameworks by integrating the Resource‐Based View (RBV) and Dynamic Capabilities theories. Future research could expand to other sectors and explore additional mediating variables.
Hypothalamic–Pituitary–Adrenal Axis Dysfunction in People With Cancer: A Systematic Review
Authors: Kanter Natalie G. , Cohen‐Woods Sarah , Balfour David , Burt Morton G. , Waterman Alison L. , Koczwara Bogda 
Published: November 2024

ABSTRACTPurposeCancer can be a source of significant psychological and physical stress. Prolonged stressful stimuli can influence the stress response, mediated by the hypothalamic–pituitary–adrenal (HPA) axis. However, there is limited literature investigating HPA axis function in patients with cancer.MethodsA systematic literature review of case–control studies was conducted comparing individuals with and without cancer examining the HPA axis function. Databases (MEDLINE, PubMed, Scopus) were searched from inception to May 2023.ResultsSeventeen studies met eligibility criteria: nine unstimulated‐cortisol studies and eight reporting the effect of HPA stimulation or suppression. Sixteen studies reported altered levels of HPA function in cancer patients relative to controls, including 12 reporting increased baseline or hyperactive cortisol responses, and four—decreased baseline cortisol or blunted cortisol responses, two of which had patient groups with now known cortisol‐suppressing treatments. HPA dysfunction was observed in patients of both sexes, diverse ages, stages of cancer and cancer treatments. Six papers reported on clinical outcomes with cases experiencing higher levels of fatigue, stress, poor memory, poor well‐being and disturbed sleep. There was significant heterogeneity in methodologies across the studies.ConclusionHPA dysfunction was common in patients with cancer relative to cancer‐free controls. The majority of studies in cancer reported an increased baseline cortisol and increased response to HPA stimulation. There is a need for well‐powered studies using standardised methodology examining the mechanisms of HPA dysregulation and their health outcomes, to enable the development of appropriate tools for the diagnosis and management of HPA dysfunction in cancer.
Peptides for Liquid‐Liquid Phase Separation: An Emerging Biomaterial
Authors: Wang Wenjie , Shi Junfeng 
Published: November 2024

AbstractLiquid‐liquid phase separation (LLPS) refers to a spontaneous separation behavior of biomacromolecules under specific physiological conditions, playing a crucial role in regulating various biological processes. Recent advances in synthetic peptides have greatly improved our understanding of peptide‐based coacervate droplets and expanded their applications in biomedicine. Numerous peptide sequences have been reported that undergo phase separation, enabling the concentration and sequestration of different guest molecules for purposes such as drug delivery, catalytic performance, and bioanalytical techniques. Particularly, some of these peptides offer significant advantages in controlled drug release, efficient cell transfection, accelerated reaction kinetics, and selective biomarker detection. This review provides an overview of recent developments in peptide‐based LLPS, exploring various strategies for designing peptide sequences and their biomedical applications. It also addresses the challenges and future directions for LLPS peptide vehicles as promising biomaterials.
Intersystem Crossing, Photo‐Induced Charge Separation and Regioisomer‐Specific Excited State Dynamics in Fully Rigid Spiro Rhodammine‐Naphthalene/Anthraquinone Electron Donor‐Acceptor Dyads
Authors: Ye Kaiyue , Sukhanov Andrey A. , Li Jiayu , Liu Lishan , Chen Xi , Zhao Jianzhang , Voronkova Violeta K. , Li Ming De 
Published: November 2024

AbstractWe prepared a series fully rigid spiro electron donor‐acceptor orthogonal dyads, with closed form of rhodamine (Rho) as electron donor and naphthalene (Np)/anthraquinone (AQ) as electron acceptor, to access the long‐lived triplet charge separation (3CS) state, via the electron spin control method. We found strong dependency of the photophysical property of the dyads on the amino substitution positions of the Np chromophores in the dyads 1,8‐DaNp‐Rho and 2,3‐DaNp‐Rho. Nanosecond transient absorption (ns‐TA) spectra show the population of the 3LE state (lifetime: 47 μs) for 2,3‐DaNp‐Rho, however, long‐lived 3CS state was observed (τCS=0.62 μs) for AQ‐Rho, with a CS quantum yield of ΦCS=58 %. Based on femtosecond transient absorption (fs‐TA) spectra, spin orbit charge transfer ISC (SOCT‐ISC) is proposed to be responsible for the formation of the triplet states. Time‐resolved electron paramagnetic resonance (TREPR) spectra of AQ‐Rho indicate the presence of two states, a 3LE state with zero field splitting (ZFS) D parameter of 1400 MHz and E parameter of −410 MHz, formed via radical pair ISC (RP‐ISC) and SOCT‐ISC mechanism; and a 3CS state with the electron spin‐spin interaction in the regime of spin‐correlated radical pair (SCRP).
Thin‐layer cervical sample evaluation: Conventional light microscopy versus digital whole‐slide imaging
Authors: Viti Jessica , Di Stefano Chiara , Giunti Serena , Pompeo Giampaolo , Pezzati Paola , Terreni Alessandro , Sani Cristina ,   The Cytology Working Group
Published: November 2024

AbstractBackgroundWhole‐slide imaging (WSI) has been adopted in many fields of pathology for education, quality assurance, and remote diagnostics. In 2021, the College of American Pathologists (CAP) updated guidelines to support pathology laboratories regarding the WSI systems validation process. However, the majority of published literature refers to histopathology rather than cytology. The aim of this study was to compare conventional light microscopy (CLM) and WSI in thin‐layer cervical samples evaluation according to CAP guideline.MethodsA sample set of 64 thin‐layer cervical specimens from women 25–64 years old who participated in cervical cancer screening programs in Tuscany was distributed among five cytologists at Institute for Cancer Research, Prevention and Clinical Network (Florence, Italy) for CLM analysis. After 2 weeks, the corresponding 64 digitally scanned slides were available at several magnifications for WSI evaluation.ResultsSubstantial/near perfect agreement between CLM and WSI evaluation (0.77 ≥ κ ≥1) was observed for the negative for intraepithelial lesion or malignancy (NILM) class with concordance rates from 83.3% to 100%.Variability in concordance was observed among all the cytologists: 50%–85.7% for low‐grade squamous intraepithelial lesion (LSIL), 47.1%–100% for high‐grade squamous intraepithelial lesion (HSIL), 50%–100% for atypical glandular cells (AGCs) favors adenocarcinoma (ADK) with moderate/near perfect agreement (0.47 ≥ κ ≥1). Concordance and agreement rates were also variable within the “borderline” cytological categories of atypical squamous cells of undetermined significance (ASC‐US), atypical squamous cells cannot exclude an HSIL (ASC‐H), and AGCs with lower or not computable kappa for some readers. The overall intralaboratory concordance between CLM and WSI was 92.9% with a near perfect agreement (κ = 0.84) for NILM. Substantial agreement (κ ≥0.65) was assessed for LSIL, HSIL/squamous cell carcinoma, AGCs, and ADK categories whereas the agreement was lower (κ ≤0.39) for ASC‐US and ASC‐H.ConclusionsThis study showed an overall substantial/near perfect agreement between CLM and WSI for all the cytological categories except the “borderline” ASC‐US and ASC‐H. Further progress in cytology WSI systems are needed before introducing it in routine diagnostics.
Outcomes of Cancer Patients Affected by COVID‐19 in Different Settings: A Retrospective Study in Lebanon
Authors: El Mahmoud Ahmad , Karam Elie Jean , Abou Zeidane Reine , Khaled Wafaa , Zougheib Youssef , Azzo Joe David , El Jebbawi Hussein , Atoui Ali , Mohty Razan , Diab Tasnim , Abou Dalle Iman , Charafeddine Maya , Assi Hazem I. 
Published: November 2024

ABSTRACTBackgroundThe diverse presentation of COVID‐19 symptoms and outcomes has revealed a significant gap in understanding the specific risk factors and characteristics of the virus among immunocompromised cancer patients, particularly in the Middle East.AimsWe our study aimed to address this gap by investigating the characteristics and outcomes of COVID‐19 in cancer patients compared to non‐cancer patients.Methods and ResultsWe carried out a retrospective analysis, collecting demographic, oncologic, and COVID‐19‐related data from electronic medical records of 248 patients admitted to our tertiary care center in Lebanon. Statistical analysis was conducted using SPSS to identify patterns. Patients with solid tumors were 3.433 times more likely to die than those who were cancer‐free (p = 0.012). Moreover, patients with advancing disease were 2.805 times more likely to be admitted to the ICU (p = 0.03) and 14.7 times more likely to die (p < 0.001) compared with those in remission.ConclusionOur findings emphasize the critical need for tailored preventive measures and specialized care for immunocompromised cancer patients, given their heightened vulnerability to severe COVID‐19 outcomes. These insights contribute to the development of specific strategies aimed at enhancing the protection and clinical management of this high‐risk group.
Safety, Tolerability, Pharmacokinetics, and Pharmacodynamics of the Neonatal Fc Receptor Inhibitor Rozanolixizumab: An Ethnic Sensitivity Study in Healthy Japanese, Chinese, and White Participants
Authors: el Baghdady Assem , Lledó‐García Rocío , Gayfieva Maryam , Lowcock Romana , Watanabe Shikiko , Sidhu Jagdev , Wilkes Denisa 
Published: November 2024

AbstractRozanolixizumab is an anti‐human neonatal Fc receptor humanized immunoglobulin (Ig) G4 monoclonal antibody that reduces IgG, including pathogenic IgG autoantibodies. Rozanolixizumab safety and tolerability have been assessed in previous clinical studies with predominantly White participants. We assessed safety, tolerability, pharmacokinetics, and pharmacodynamics of single doses of rozanolixizumab in healthy Japanese and Chinese participants compared with White participants. This double‐blind, single‐center, UK‐based, Phase 1 study randomized 65 participants to rozanolixizumab 4 mg/kg (Japanese and White participants only), 7 mg/kg, or 10 mg/kg. All treatment‐emergent adverse events (TEAEs) were mild to moderate in severity; no severe TEAEs, serious TEAEs, or TEAEs leading to discontinuation occurred. Incidences of TEAEs in Japanese and Chinese participants were comparable to those in White participants. Japanese and Chinese participants had lower systemic rozanolixizumab exposure relative to Caucasian participants, attributable to lower actual doses administered due to lower body weight in Chinese and Japanese participants, indicating that body weight is not a relevant predictor of rozanolixizumab pharmacokinetics. All 3 ethnicities demonstrated dose‐dependent IgG reductions, with IgG nadir achieved around Day 10 and gradual return to baseline levels by Day 56. These data support the applicability of safety data from previous clinical studies of rozanolixizumab to individuals of Japanese and Chinese ethnicity.
Stable π Radical BDPA: Adsorption on Cu(100) and Survival of Spin
Authors: Teeter Jacob D. , Miller Daniel P. , Müllegger Stefan 
Published: November 2024

AbstractThe adsorption of the radical α,ɣ‐bisdiphenylene‐β‐phenylallyl (BDPA) molecule to the Cu(100) surface was studied using scanning tunnelling microscopy (STM), scanning tunnelling spectroscopy (STS), and density functional theory (DFT) calculations accounting for dispersion forces. BDPA on Cu(100) was observed to align preferentially along
directions due to weak Cu−C chemisorption between fluorenyl carbons with the underlying copper atoms. The curved shape of the BDPA molecule on Cu(100) can be ascribed to the lack of molecular orbital character on the phenyl substituent. A Kondo‐like feature from differential conductance (dI/dV) measurements centered close to the Fermi energy (
) suggests the retention of an electron spin‐1/2 state, which is corroborated by hybrid DFT calculations that place the SOMO (singly occupied molecular orbital) below and SUMO (singly unoccupied molecular orbital) above
for BDPA adsorbed to Cu(100).
Impact of Indirect Trauma and Disaster Media Exposure on Psychological States and Temporal Processes: The Case of 2023 Turkey Earthquakes
Authors: Oz Irem Tugce , Cona Giorgia 
Published: November 2024

ABSTRACTTurkey experienced two devastating earthquakes, which resulted in more than 50,000 deaths and millions of injured and homeless individuals. The negative influence of direct exposure to trauma has been proven, but the impact of indirect exposure remains unclear. In this study, we focused on indirect types of trauma exposure: the loss of someone in the earthquake and the exposure to disaster media. We aimed to explore the influence of these dimensions on psychological states, including earthquake trauma severity, post‐traumatic stress disorder (PTSD) symptoms, depression, anxiety, hopelessness and life satisfaction and temporal‐psychological measures, such as intertemporal decision‐making tendencies and time perspectives. The sample (N = 215) consisted of Turkish individuals who experienced the earthquakes through two types of indirect exposure: having lost someone and being exposed to disaster media. Findings showed that having a loss in the earthquake was related to high levels of trauma, anxiety, hopelessness and a past‐negative time perspective. Repetitive exposure to disaster media was linked to higher levels of trauma, PTSD symptoms, depression, anxiety, stress and a past‐negative time perspective. Importantly, the amount of traumatization in case of losing someone was modulated by the frequency of disaster‐media exposure. Even indirect exposure to the disaster substantially disturbs many processes, and the media magnifies such disturbances.
Thermodynamic Fluorescence Behavior of a Fluorenone Derivative through Solvent‐ and Temperature‐Controlled Hydrogen Bonding
Authors: Lee Jineun , Sakaguchi Toshikazu , Kwak Giseop 
Published: November 2024

AbstractA fluorenone derivative with an extended conjugated structure emitting visible light was examined as a functional fluorescent dye that responds to solvent and heat stimuli in a precisely controlled manner. Intermolecular hydrogen bonds between the fluorenone dye and solvent, which cause fluorescence (FL) quenching due to vibronic coupling, were broken and regenerated by adjusting the hydrogen bond acidity and basicity of solvent mixtures in various combinations or by varying the temperature. The fluorenone dye exhibited a unique heat‐induced FL emission enhancement during heating and returned to the quenched state during cooling. Thus, this FL change was highly reversible and repeatable. Moreover, through thermodynamic consideration based on the spectroscopic analysis, the Gibbs energy change was calculated for each solvent mixture composition to predict the thermodynamic preference for FL enhancement.