bluuebunny/crossref_metadata_2025 huggingface dataset:
Multimodal Metabolomics Analysis Reveals That Classic Decoction Mitigates Myocardial Ischemia‐Induced Damage by Modulating Energy and Branched‐Chain Amino Acid Metabolism
Authors: Ying Zhimin , Pu Junling , Hu Yingying , Qian Junxiong , Luo Shengdong , Ni Feizheng , Tao Yi
Published: January 2025

Gualou‐Xiebai‐Banxia (GXB) decoction shows potential for treating myocardial ischemia (MI), although its underlying mechanism is not fully understood. In this study, a multimodal metabolomics approach, combining gas chromatography–mass spectrometry (GC–MS) and 1H‐NMR, was employed to investigate the cardioprotective effects of GXB in a rat model of myocardial ischemia induced by ligation. ELISA assays and HE staining demonstrated that GXB effectively reduced myocardial injury, oxidative stress markers, and myocardial fibrosis. Orthogonal partial least‐squares discriminant analysis identified 62 biomarkers, 20 of which were confirmed using standard compounds. The GC–MS method showed excellent linearity across a wide concentration range (0.004–29.7 μg/mL, R2 > 0.9995), with intra‐ and inter‐day precision RSD values below 4.72% and 4.96%, respectively. Method recoveries ranged from 95.40% to 104.83%, with RSD values under 4.84%. Pathway enrichment analysis revealed that GXB decoction alleviates myocardial ischemia‐induced damage primarily by modulating energy metabolism and branched‐chain amino acid metabolism. These findings provide valuable support for the clinical application of GXB decoction in treating myocardial ischemia.
The Impact of Family Determinants on the Media Coverage of Family Business Activism in Sustainability
Authors: Ginesti Gianluca , Ossorio Mario
Published: January 2025

Media coverage is a key factor in increasing the flow and accessibility of information among the firm's stakeholders. Drawing on the socioemotional wealth (SEW) perspective, we investigate the antecedents of the level of media coverage of family firms' activism in sustainability. Using hand‐collected data from a sample of public Italian family firms, we provide several novel contributions to the academic debate. First, we find that family involvement on the board of directors is negatively associated with the level of media coverage of the family firm's engagement in sustainability. Conversely, we find that later generational stages of the family business are positively associated with the level of corporate media coverage on sustainability. Our study advances the literature on both corporate sustainability issues and media coverage in the context of family businesses.
Evaluation of Anti‐Obesity Potential of Isolated Bioactive Fractions From Justicia Adhatoda Leaves: An In Vitro, In Vivo, and 3T3‐L1 Cell Line Approach Using High‐Performance Thin Layer Chromatography Coupled With Mass Spectrometry for Compound Identification
Authors: Mohanty Satyajit , Pattnaik Ashok
Published: January 2025

This study was conducted to investigate the anti‐obesity effects of bioactive fractions JAF2 and JAF3 from Justicia adhatoda (JA) in vitro using enzymatic assays, 3T3‐L1 cells, and in vivo using a monosodium glutamate‐high‐fat diet (MSG‐HFD) model. High‐performance thin‐layer chromatography coupled with mass spectrometry (HPTLC‐MS‐MSn) was finally utilized to analyze bioactive fractions for the compounds responsible for the activity. In vitro, the anti‐obesity effects of JAF2 and JAF3 were assessed in 3T3‐L1 adipocytes, revealing that JAF2 significantly reduced lipid and triglyceride levels. In the in vivo MSG‐HFD‐induced obesity model, JAF2 improved hepatic profiles, countered oxidative stress, enhanced lipid profiles, and reduced pro‐inflammatory cytokines. Overall, the assessment revealed a significant reduction in adipose tissue content in the treated groups, keeping other organ profiles safe. As per future perspectives, these cocktail fractions can be used in the context of genetically predisposed obesity in modern days.
Click Hydrogels to Assess Stiffness‐Induced Activation of Pancreatic Cancer‐Associated Fibroblasts and Its Impact on Cancer Cell Spreading
Authors: Chang Chun‐Yi , Lin Chien‐Chi
Published: January 2025

Pancreatic ductal adenocarcinoma (PDAC) is marked by significant desmoplastic reactions, or the accumulation of excessive extracellular matrices. PDAC stroma has abnormally high stiffness, which alters cancer cell behaviors and creates a barrier for effective drug delivery. Unfortunately, clinical trials using a combination of chemotherapy and matrix‐degrading enzyme have led to disappointing results, as the degradation of stromal tissue likely accelerated the dissemination of cancer cells. High matrix stiffness has been shown to activate cancer‐associated fibroblasts (CAFs), increasing their interaction with pancreatic cancer cells (PCCs) through promoting proliferation, migration, and resistance to chemotherapy. With the advance of biomaterials science and engineering, it is now possible to design chemically defined matrices to understand the role of stiffness in activating pancreatic CAFs and how this may alter cancer cell migration. Here, we developed a norbornene‐based click hydrogel system with independently tunable stiffness and cell adhesive ligand to evaluate stiffness‐induced activation of CAFs and migration of PCCs. Our results show that matrix stiffness did not alter matrix deposition from CAFs but affected nuclear localization of Yes‐associated protein (YAP). Our results also verify the role of CAFs on promoting PCC migration and an elevated substrate stiffness further increased PCC motility.
When Stroke Disguises as Dementia: A Case of Missed Cerebral Venous Thrombosis
Authors: Fard Tina Moghadam , Hosseinzadeh Mehrnaz , Shokri MohammadAli , Almasi‐Dooghaee Mostafa , Mirfazeli Fatemeh Sadat
Published: January 2025

Cerebrovascular thrombosis is among the most critical medical conditions, making early diagnosis and management crucial. Although some symptoms of cerebrovascular thrombosis are typical and lead to early diagnosis, they can sometimes present with rare and unusual symptoms, complicating the diagnostic process. Given the morbidity and mortality associated with these events, it is important to be aware of unexpected symptoms to diagnose and manage these patients more accurately and rapidly. We report a 74‐year‐old female initially misdiagnosed with Alzheimer's because of cognitive decline and disorganized speech. Her symptoms did not improve with Alzheimer's treatment. She was reevaluated by a neurologist, and her cognitive test results were impaired. Her brain MRI revealed a previously undetected left transverse sinus cerebral venous thrombosis with subcortical white matter lesions. The patient was managed acutely with subcutaneous enoxaparin and transitioned to oral rivaroxaban, resulting in significant improvement. This case report aimed to draw attention to the pitfalls of diagnosing dementia‐like syndromes in the elderly, advocating for a systematic approach to differential diagnosis. It emphasizes that a collaborative effort between psychiatrists, neurologists, radiologists, and other healthcare members is essential for accurate diagnosis and timely intervention, which can significantly alter the management and outcome for the patient.
Invasive Liver Abscess Syndrome in the Immunocompromised: A Case Report
Authors: Joshi Amey , Wari Eki , Ghnaima Harith , Nader Georgette , Chennupati Surya , Jafar Nagham
Published: January 2025

Invasive liver abscess syndrome due to hypervirulent Klebsiella pneumoniae poses significant mortality risk, particularly in immunocompromised patients. Early recognition in non‐endemic regions is crucial for prompt antibiotic therapy and source control, highlighting the need for increased suspicion and aggressive management of this rare disease to improve patient outcomes.
Distinct Clinical Presentations of Vein of Galen Aneurysmal Malformation: A Case Series
Authors: Sheykhian Toktam , Ahranjani Behzad Mohammadpour , Elmi Saghi , Parsaei Mohammadamin
Published: January 2025

We present two cases of vein of Galen aneurysmal malformation, detected in early life, with differing outcomes. This suggests that early detection of this malformation in fetuses or neonates does not necessarily indicate a poor prognosis, highlighting the need for vigilant monitoring and timely intervention to optimize outcomes.
Light‐Dependent Amide or Thioamide Formation of Acylsilanes with Amines using Elemental Sulfur
Authors: Li Yuanhang , Ye Haiting , Wang Shaohong , Xu Silong , Lear Martin J. , Houk Kendall N. , Ma Pengchen , Li Jing
Published: January 2025

Due to the diverse chemical and physical properties of functional groups, mild and controllable ligation methods are often required to construct complex drugs and functional materials. To make diverse sets of products with tunable physicochemical properties, it is also useful to employ complimentary ligation methods that adopt the same starting materials. Here, we disclose the efficient and modular synthesis of amides or thioamides through the chemical ligation of acylsilanes with amines, simply by turning a light on or off. This method is fast, mild, high‐yielding and displays excellent functional‐group tolerance. The versatility of these reactions is highlighted by their ability to perform post‐synthetic modifications on a variety of marketed medications, peptides, natural substances, and compounds with biological activity. In‐depth computational and experimental studies clarified the photo‐dependent umpolung of reactivity of acylsilanes, namely: photoexcitation leads to nucleophilic O‐silyl carbenes that react with S8 to form O‐silyl thionoesters and eventually amides. In contrast, acylsilanes react as electrophiles with amines thermally in the dark, with C→O silyl transfer, prior to reacting with S8 to form thioamides. These mechanistic details are expected to guide the development of similar coupling reactions.
Pt(II) Complex‐Based Supramolecular Polymers with Fe(II) Ion
Authors: Kim Junseo , Kim Minhye , Choi Heekyoung , Jung Jong Hwa
Published: January 2025

In recent years, there has been significant interest in supramolecular architectures such as helical fibers, tubules, and nanotoroids (nanorings) due to their unique physical properties. In this study, we synthesized bis[terpyridine‐based Pt(II)] complexes with an unoccupied terpyridine moiety on the opposite side. Interestingly, the mononuclear terpyridine‐based Pt(II) complexes (Pt‐L1 and Pt‐L2) form helical supramolecular polymers. These supramolecular polymers, exhibited intense photoluminescence at 570–620 nm, corresponding to metal‐to‐ligand charge transfer (MLCT) and/or metal‐metal ligand charge transfer (MMLCT). Conversely, the supramolecular polymers formed in the presence of Fe2+ ions were non‐emissive. The metallosupramolecular polymers formed in the absence and presence of Fe2+ ions were generated by π‐π and intermolecular hydrogen bonding interactions and/or Pt⋅⋅⋅Pt interactions. The supramolecular polymers were formed through a cooperative pathway involving a nucleation‐elongation mechanism. The nonsigmoidal transition of the absorbance change could be fitted by using the equilibrium (EQ) model, from which the thermodynamic parameters (ΔGe, ΔHe, and ΔS) were determined. At 4 mM, the Gibbs′ free energy (ΔGe) of the supramolecular polymers of Pt‐L1 and Pt‐L2 without metal ions was calculated to be −18.9 and −17.4 kJ/mol, respectively.
Do Unresectable Giant Cell Tumors of Bone Treated With Denosumab Progress After Discontinuation of Treatment?
Authors:   DENO Research Group, de la Calva Carolina , Angulo Manuel , González‐Rojo Paula , Peiró Ana , Machado Pau , Cebrián Juan Luis , García‐Maroto Roberto , Valcárcel Antonio , Puertas Pablo , Valero‐Cifuentes Gregorio , Pablos Óscar , Maireles Miriam , Fontalva María Luisa , Chaves Iván , Orce Aida , Coll‐Mesa Luis , Pérez Israel , González Fausto , del Carmen Sanz María , Gracia Isidro
Published: January 2025

Background

Denosumab represents a valuable treatment option for unresectable giant cell tumors of the bone (GCTBs). However, no standardized protocols exist determining the length of administration, with few studies having been published on patients who reached the end of treatment.

Aims

To analyze the outcomes of patients diagnosed with GCTB and who had finished single treatment with denosumab.

Methods and Results

This is a multicenter, retrospective, descriptive study carried out in seven Spanish hospitals with multidisciplinary sarcoma and musculoskeletal tumor boards, between 2009 and 2019. Sixteen patients diagnosed with unresectable GCTBs and treated with denosumab who had reached the end of their treatment were recruited for the study and had been followed up for a minimum of 2 years. Fifty percent of patients discontinued denosumab after showing signs of tumor control. The disease remained stable in 69% of patients (n = 11), with a median recurrence‐free survival time of 46 months (20–157 months) after being treated for a median period of 19 months (5–83 months). Four patients experienced local progression, and one presented multifocal progression. These five patients were treated for a median period of 46 months (14–76 months), with a median recurrence‐free survival time of 9 months (5–25 months).

Conclusion

The findings of the present study suggest that discontinuation of denosumab in patients with unresectable GCTB is not necessarily associated with the progression of the disease. Further research is needed to determine how long denosumab should be administered to minimize the risk of recurrence.
Link between psychiatric symptoms and cognition
Authors: Knopf Alison
Published: January 2025

Researchers have found both positive and negative associations between mental symptom severity and general cognition. Prior studies showed mixed findings. But this study, by noting that the associations were nonlinear, reconciled those prior studies, which assumed that symptom severity tracked with cognitive ability. In fact, the association between cognition and symptoms may be the opposite in low vs. high symptom severity samples. The study shows that it's necessary to use clinical information in studies of cognitive impairment. Because mental illnesses are a leading cause of disability, and cognitive impairments often play a role across psychiatric disorders. The researchers wanted to determine if the association between general cognition and mental health symptoms diverges at different symptom severities in children. For the study, researchers used the ongoing Adolescent Brain and Cognitive Development (ABCD) study to assess 5175 child at age 9 to 11 years. They evaluated aggregate cognitive test scores (general cognition) in relation to total and subscale‐specific symptoms reported from the Child Behavioral Checklist. Linear models showed differing associations between general cognition and mental health symptoms, depending on the range of symptom severities queried. Nonlinear models confirm that internalizing symptoms were significantly positively associated with cognition at low symptom burdens and significantly negatively associated with cognition at more severe symptoms. [Pines A, Tozzi L, Bertrand C, et al. Psychiatric symptoms, cognition, and symptom severity in children. JAMA Psychiatry 2024 Dec; 81(12):1236‐1245. https://doi.org/10.1001/jamapsychiatry.2024.2399.]
AACAP on diversity, equity, inclusion, and belonging
Authors: Knopf Alison
Published: January 2025

The American Academy of Child and Adolescent Psychiatry (AACAP) is dedicated to ensuring equitable access to mental health resources and compassionate care for all children, adolescents and their families, regardless of their ability and identity, and has issued the following statement.
Lower respiratory tract microbiome dysbiosis impairs clinical responses to immune checkpoint blockade in advanced non‐small‐cell lung cancer
Authors: Zhang Yong , Chen Xiang‐Xiang , Chen Ruo , Li Ling , Ju Qing , Qiu Dan , Wang Yuan , Jing Peng‐Yu , Chang Ning , Wang Min , Zhang Jian , Chen Zhi‐Nan , Wang Ke
Published: January 2025

Background

Gut microbiome on predicting clinical responses to immune checkpoint inhibitors (ICIs) has been discussed in detail for decades, while microecological features of the lower respiratory tract within advanced non‐small‐cell lung cancer (NSCLC) are still relatively vague.

Methods

During this study, 26 bronchoalveolar lavage fluids (BALF) from advanced NSCLC participants who received immune checkpoint inhibitor monotherapy were performed 16S rRNA sequencing and untargeted metabolome sequencing to identify differentially abundant microbes and metabolic characteristics. Additionally, inflammatory cytokines and chemokines were also launched in paired BALF and serum samples by immunoassays to uncover their underlying correlations. The omics data were separately analyzed and integrated by using multiple correlation coefficients. Multiplex immunohistochemical staining was then used to assess the immune cell infiltration after immune checkpoint blockade therapy.

Results

Lower respiratory tract microbiome diversity favoured preferred responses to ICIs. Microbial markers demonstrated microbial diversity overweight a single strain in favoured response to ICI therapy, where Bacillus matters. Sphingomonas and Sediminibacterium were liable to remodulate lipid and essential amino acid degradations to embrace progression after immunotherapies. Microbiome‐derived metabolites reshaped the immune microenvironment in the lower respiratory tract by releasing inflammatory cytokines and chemokines, which was partially achieved by metabolite‐mediated tumoral inflammatory products and reduction of CD8+ effective T cells and M1 phenotypes macrophages in malignant lesions.

Conclusions

This study provided a microecological landscape of the lower respiratory tract with advanced NSCLC to ICI interventions and presented a multidimensional perspective with favoured outcomes that may improve the predictive capacity of the localized microbiome in clinical practices.

Highlights

Alterations of the lower respiratory tract microbiome indicate different clinical responses to ICB within advanced NSCLC.

Reduced microbial diversity of lower respiratory tracts impairs anti‐tumoral performances.

Microbe‐derived metabolites perform as a dominant regulator to remodify the microecological environment in lower respiratory tracts.

Multi‐omics sequencings of the lower respiratory tract possess the potential to predict the long‐term clinical responses to ICB among advanced NSCLC.
Quantitative Approach for Determining Reproductive Life‐History Strategies of Parasitic Plants: A Case Study in Balanophora
Authors: Padgett Trevor , Su Huei‐Jiun , Wu Shu‐Hui , Huang Li‐yen , Lin Yiching
Published: January 2025

Parasitic plants are a diverse and unique polyphyletic assemblage of flowering plants that survive by obtaining resources via direct vascular connections to a host plant. Ecologically important in their native ecosystems, these typically cryptic plants remain understudied and fundamental knowledge of the biology, ecology, and evolution of most species is lacking. This gap limits our understanding of ecosystems and conservation management. We established a multistep protocol to conduct the first investigation of the reproductive life history of root parasite genus Balanophora, testing the hypotheses of perenniality, cryptic perenniality, and plasticity across five geographically isolated populations in Taiwan. A review of 123 Balanophora publications found contradictory determinations, including no determination (87%), perennial (9%), annual (1%), biennial (1%), or a combination (2%). No primary study investigated the question, and no determination was accompanied by reference. Between 2021 and 2024, we tested a hypothesis of perenniality (109 individuals, 135 patches) and cryptic perenniality (73 host samples), monitored population dynamics (whole population), and potential for endophytic/dormant haustorial tissue (101 roots) across five isolated populations of Balanophora fungosa ssp. fungosa in Taiwan. Our results support semelparous annuality. After reproduction, individuals senesce and die, and the following year's population is recruited from newly germinated individuals which together develop in size and number during a vegetative growth period, undergo reproduction, and then themselves senesce and die. Each cycle is completed within a 12‐month period. Synthesis: Our study provides the first quantitative determination of a semelparous annual reproductive life‐history strategy for any species of Balanophora. This determination is important in our progress toward better understanding the species—and parasitic plants in general—as well as ecological roles within ecosystems and conservation management. Our study further provides a template for future work to expand life‐history strategy determination across cryptic root parasitic plants.
Divorce Rates Better Predict Population‐Level Reproductive Success in Little Penguins Than Foraging Behaviour or Environmental Factors
Authors: Simpson Matthew D. , Dickerson Ashton L. , Chiaradia Andre , Davis Lloyd , Reina Richard D.
Published: January 2025

Understanding the relative contributions of environmental, behavioural and social factors to reproductive success is crucial for predicting population dynamics of seabirds. However, these factors are often studied in isolation, limiting our ability to evaluate their combined influence. This study investigates how marine environmental variables, foraging behaviour and social factors (divorce), influence reproductive success in little penguins (Eudyptula minor) over 13 breeding seasons. By examining these factors together, we aimed to identify which is the most reliable predictor of population‐level reproductive success. We found that divorce rate was the most consistent predictor of reproductive success, with lower annual rates of divorce preceding the breeding season associated with higher hatching and fledging success. Foraging trip duration also influenced reproductive success, but in contrasting ways: Longer trips during egg incubation were linked with increased hatching success, while shorter trips after hatching led to higher fledging success. Marine environmental conditions had unexpected effects, with a lower Southern Oscillation Index (SOI) correlating with improved hatching and fledging success, in contrast to previous research, while sea surface temperature (SST) had no significant effect on reproductive success. This highlights the complexity of seabird breeding responses to large‐scale oceanographic indices, suggesting SOI and SST are generally less reliable measures to use as indicators of reproductive success. Our results suggest that divorce rate could serve as a valuable, noninvasive index of reproductive success in seabirds.
Urbanization Impacts Top Predators and Alters Biotic Interactions in Predator–Prey–Mutualistic Communities of Urban Dry Grasslands
Authors: Straka Tanja M. , Radchuk Viktoriia , Kowarik Ingo , von der Lippe Moritz , Buchholz Sascha
Published: January 2025

Urbanization as a major driver of global change modifies biodiversity patterns and the abundance and interactions among species or functional species groups. For example, urbanization can negatively impact both predator–prey and mutualistic relationships. However, empirical studies on how urbanization modifies biotic, particularly multitrophic, interactions are still limited. In this study, we applied a framework focused on a predator–prey–mutualistic relationship involving communities of insect‐pollinated vascular plants, pollinators (bees and hoverflies), predatory spiders, and sand lizards as top predators to test (i) the effect of urbanization on abundance and species richness at different trophic levels and (ii) the effect of urbanization on the regulation of biotic interactions using correlations between species abundances as a proxy. By assessing 56 dry grassland patches in Berlin, Germany, we found that higher trophic levels (sand lizard abundance as well as predatory spider species richness and abundance) were significantly impacted by urbanization whereas pollinators were affected to a lesser degree (only abundance, but not species richness). In contrast, insect‐pollinated vascular plants were not impacted by urbanization. Path analyses revealed significant relationships in low‐urbanized areas. In these areas, we observed significant bottom‐up‐regulated mutualistic and predator–prey interactions (plants–pollinators, and pollinators–predatory spiders), as well as top‐down‐regulated predator–prey interactions (sand lizards–pollinators, and predatory spiders–pollinators). In contrast, no significant interactions were found in highly urbanized sites. Our results suggest that bottom‐up regulation is stronger than top‐down regulation in low‐urbanized areas. To our knowledge, this is the first study to examine the effects of urbanization on predator–prey–mutualistic interactions and to determine whether these interactions are regulated by bottom‐up or top‐down processes. These findings enhance our understanding of multitrophic interactions in urban environments and their associated ecosystem services, such as pollination, thereby supporting efforts in urban biodiversity conservation.
Assessing the Role of Incubation Temperature as a Barrier to Successful Establishment of Coho Salmon (Oncorhynchus kisutch) in a Rapidly Warming Arctic
Authors: Lindley Elizabeth D. , Dunmall Karen M. , Westley Peter A. H.
Published: January 2025

Warming associated with climate change is driving poleward shifts in the marine habitat of anadromous Pacific salmon (Oncorhynchus spp.). Yet the spawning locations for salmon to establish self‐sustaining populations and the consequences for the ecosystem if they should do so are unclear. Here, we explore the role of temperature‐dependent incubation survival and developmental phenology of coho salmon (Oncorhynchus kisutch) as a potential early life history barrier to establishment in an Arctic stream. We exposed embryos to temperatures previously recorded in the substrate of an Arctic groundwater spring‐fed spawning environment. Using a common garden experimental design, coho salmon embryos were exposed to treatments that thermally mimicked four spawning dates from August 1 to October 1 (AUG1, SEPT1, SEPT15, and OCT1). Spawning temperatures were 6°C at the warmest (AUG1) and 1.25°C at the coldest (OCT1). We observed low survival rates in SEPT1 (41%) and OCT1 (34%) and near complete mortality in the other treatments. While far below what is considered normal in benign hatchery‐like conditions, these rates suggest that temperatures experienced at these spawning dates are survivable. We detected differences in developmental rates across treatments; embryos developed 1.9 times faster in the warmest treatment (AUG1, 120 days) compared to the coldest (OCT1, 231 days). Differences in accumulated thermal units (ATUs) needed for hatching ranged from 392 ATUs in AUG1 to 270 ATUs in OCT1, revealing compensation in developmental requirements. Given these findings, the most thermally suitable spawning dates within our study are between September 15 and October 1, which facilitates hatching and projected nest emergence to occur in spring warming conditions (March–September). Broadly, our findings suggest that spawning sites within thermal tolerances that can support the survival and development of coho salmon exist in the North American Arctic. Whether the habitat is otherwise suitable for transitions through other life stages remains unknown.
Entropy Generation Study on Natural and Forced Convection of Nanofluid Flow in Vertical Channels
Authors: Ghasemi S. E. , Ranjbar A. A.
Published: January 2025

In the present research, the entropy generation (EG) for a nanofluid through vertical channels is analyzed numerically. The water‐based suspension of alumina nanoparticles with different volume fractions is considered a heat transfer fluid. The nanofluid flow in the channel is under the effects of forced and natural convection simultaneously. For EG assessment, the values of EG number, Bejan number, EG ratio, and average EG number are evaluated comprehensively. The effect of changes in some parameters including Brinkman (Br) number, temperature difference, and concentration of nanoparticles in EG evaluation will be assessed. The results show that by increasing the temperature difference, the EG number is enhanced. Also from the results, the Bejan number increases by reducing the temperature difference.
A Finite Element Method to Compute the Damping Rate and Frequency of Oscillating Fluids Inside Microfluidic Nozzles
Authors: Taverniers Søren , Korneev Svyatoslav , Somarakis Christoforos , Behandish Morad , Lew Adrian J.
Published: January 2025

The computation of damping rates of an oscillating fluid with a free surface in which viscosity is small and surface tension high is numerically challenging. A typical application requiring such computation is drop‐on‐demand (DoD) microfluidic devices that eject liquid metal droplets, where accurate knowledge of the damping rates for the least‐damped oscillation modes following droplet ejection is paramount for assessing jetting stability at higher jetting frequencies, as ejection from a nonquiescent meniscus can result in deviations from nominal droplet properties. Computational fluid dynamics (CFD) simulations often struggle to accurately predict meniscus damping unless very fine discretizations are adopted, so calculations are slow and computationally expensive. The faster alternative we adopt here is to compute the damping rate directly from the eigenvalues of the linearized problem. The presence of a surface tension term in Stokes or sloshing problems requires approximation of the meniscus displacements as well, which introduces additional complexity in their numerical solution. In this paper, we consider the combined effects of viscosity and surface tension, approximate the meniscus displacements, and construct a finite element method to compute the fluid's oscillation modes. We prove that if the finite element spaces satisfy a typical inf‐sup condition, and the space of the meniscus displacements is a subset of the set of normal traces of the space of velocities, then the method is free of spurious modes with zero or positive damping rates. To construct numerical examples, we implement the method with Taylor‐Hood elements for the velocity and pressure fields, and with continuous piecewise quadratic elements for the displacement of the meniscus. We verify the numerical convergence of the method by reproducing the solution to an analytical benchmark problem and two more complex examples with axisymmetric geometry. Remarkably, the spatial shape and temporal evolution (angular frequency and damping rate) of the set of least‐damped oscillation modes are obtained in a matter of minutes, compared to days for a CFD simulation. The method's ability to quickly generate accurate estimates of fluid oscillation damping rates makes it suitable for integration into design loops for prototyping microfluidic nozzles.
Exploring Quantitative MRI Biomarkers of Head and Neck Post‐Radiation Lymphedema and Fibrosis: Post Hoc Analysis of a Prospective Trial
Authors:   MD Anderson Head and Neck Cancer Symptom Working Group, Mao Shitong , Wang Jihong , McMillan Holly , Mohamed Abdallah Sherif Radwan , Buoy Sheila , Ahmed Sara , Mulder Samuel L. , Naser Mohamed A. , He Renjie , Wahid Kareem A. , Chen Melissa Mei , Ding Yao , Moreno Amy C. , Lai Stephen Y. , Fuller Clifton David , Hutcheson Katherine Arnold
Published: January 2025

Background

Quantifying head and neck lymphedema and fibrosis (HN‐LEF) is crucial in the investigation and management of treatment sequelae in head and neck cancer (HNC).

Methods

The T1‐ and T2‐weighted MRI signal intensity (SI) was examined in relation to HN‐LEF categories per physical/tactile examination (No‐LEF, A‐B = edema, C = edema + fibrosis, D = fibrosis), and MRI structural volumes were examined in relation to a novel 10‐point HN‐LEF score in the intraoral and submental regions.

Results

We identified differences in ranks among HN‐LEF categories in relation to the MRI SI (A‐B and C are higher than D and No‐LEF for T2 SI, and A‐B is the highest for T1). Furthermore, six pairs of FOM volumes on MRI demonstrated a strong negative correlation (p < 0.05) with the HN‐LEF score at adjacent palpable sites.

Conclusion

Both MRI SI and structural volumes can potentially be imaging biomarkers of edematous soft tissue states in HNC patients.
Clinical Impact of Osteolytic Bone Lesions in POEMS Syndrome: A Single‐Center Experience of 114 Patients
Authors: Mishina Tatsuzo , Ohwada Chikako , Suichi Tomoki , Matsui Shinichiro , Ishii Arata , Takaishi Koji , Oshima‐Hasegawa Nagisa , Tsukamoto Shokichi , Takeda Yusuke , Misawa Sonoko , Mimura Naoya , Kuwabara Satoshi , Nakaseko Chiaki , Sakaida Emiko
Published: January 2025

POEMS syndrome is a multisystemic disease associated with monoclonal plasma cell disorders. Although the presence of bone lesions is included in the diagnostic criteria, their precise manifestations remain unknown. Here, we retrospectively analyzed the bone lesions in patients with POEMS syndrome and evaluated their clinical features. Clinical data and bone lesion information by computed tomography (CT) imaging were obtained from the 114 patients with POEMS syndrome. Regardless of the presence of sclerotic bone lesions, patients were divided into two groups according to the presence (lytic group: n = 17, 14.9%) or absence (non‐lytic group: n = 97, 85.1%) of osteolytic lesions. In the lytic group, several patients were histologically diagnosed with plasmacytoma. In the evaluation by CT imaging, osteolytic lesions had a higher response rate than sclerotic lesions (75.0% vs. 42.2%, p = 0.079). Nevertheless, patients in lytic group showed earlier clinical progression than patients in non‐lytic group (2‐year progression‐free survival, 66.7% vs. 90.2%, p = 0.069). The presence of innumerable bone lesions was an independent poor prognostic factor in multivariate analysis, regardless of the presence of osteolytic lesions (hazard ratio, 3.4; 95% confidence interval 1.1–10.9; p = 0.040). Osteolytic and innumerable bone lesions are potential prognostic factors. Further studies involving histopathological evaluations of bone lesions are warranted.
A Bioprinted Hydrogel Patch With Bioactive Glass: A New Frontier in Chronic Wound Healing
Authors: Petrachi T. , Portone A. , Bellucci D. , Pacchioni L. , Marra C. , De Santis G. , Rovati L. , Dominici M. , Veronesi E. , Cannillo V.
Published: January 2025

A wound, defined as a disruption in the continuity of the skin, is among the most common issues in the population and poses a significant burden on healthcare systems and economies worldwide. Despite the countless medical devices currently available to promote wound repair and skin regeneration, there is a growing demand for new skin devices that incorporate innovative biomaterials and advanced technologies. Bioglasses are biocompatible and bioactive materials capable of interacting with biological tissues. Due to their ability to promote fibroblast proliferation, angiogenesis, collagen production, and evade antibacterial activity, they have been suggested as key players in the skin regeneration process. Since their initial introduction, various compositions have been proposed depending on the clinical goal to be achieved. Recently, a novel bioglass composition named Bio_MS was found to exhibit significant bone regenerative potential. Given its peculiar composition characterized by strontium and magnesium, Bio_MS could also play a role in skin healing. In the present work, an innovative patch was designed by combining the attractive characteristics of Bio_MS with bioprinting technology. The regenerative potential of the Bio_MS patch was tested in an ex vivo cutaneous model using human skin in which an experimental wound was induced by sodium dodecyl sulfate incubation. After injury, the Bio_MS patch was able to restore skin architecture and enhance the epidermal barrier function. Additionally, the Bio_MS patch demonstrated therapeutic effects in both the epidermis and dermis, making it suitable not only for superficial lesions but also for deep wounds.
Evaluation of Cartilage‐Like Matrix Formation in a Nucleus Pulposus‐Derived Cartilage Analog Scaffold
Authors: Thomas Vishal Joseph , Buchweitz Nathan Foster , Wu Yongren , Mercuri Jeremy John
Published: January 2025

The formation of fibrocartilage in microfracture (MFX) severely limits its long‐term outlook. There is consensus in the scientific community that the placement of an appropriate scaffold in the MFX defect site can promote hyaline cartilage formation and improve therapeutic benefit. Accordingly, in this work, a novel natural biomaterial—the cartilage analog (CA)—which met criteria favorable for chondrogenesis, was evaluated in vitro to determine its candidacy as a potential MFX scaffold. Human bone marrow stem cells (hBMSCs) were seeded onto the CA and cultured for 28 days in chondrogenic differentiation media. Sulfated glycosaminoglycan (sGAG) and hydroxyproline (HYP) contents were significantly higher than their non‐seeded counterparts on both Days 14 and 28 (average sGAG on Day 28: 73.26 vs. 23.82 μg/mg dry wt. of tissue; average HYP on Day 28: 56.19 vs. 38.80 ± 2.53 μg/mg dry wt. of tissue). Histological assessments showed cellular infiltration and abundant sGAG formation for seeded CAs at both time points with new cartilage‐like matrix filling up its laser‐drilled channels. Polarized light microscopy of picrosirius red stained samples showed collagen fibrils aligning along the path of the laser‐drilled channels. However, the seeded scaffolds were also found to have contracted by 20% by the end of the study with their average aggregate moduli significantly lower than non‐seeded controls (10.52 vs. 21.74 kPa). Nevertheless, the CA was ultimately found to support the formation of a cartilage‐like matrix, and therefore, merits consideration as a scaffold of interest for improving MFX.
goChem: A Composable Library for Multi‐Scale Computational Chemistry Data Analysis
Authors: Domínguez Moisés , A. Jiménez Verónica , Savasci Gökcen , Araya‐Osorio Rocío , Pesonen Janne , Mera‐Adasme Raúl
Published: January 2025

Data analysis is a major task for Computational Chemists. The diversity of modeling tools currently available in Computational Chemistry requires the development of flexible analysis tools that can adapt to different systems and output formats. As a contribution to this need, we report the implementation of goChem, a versatile open‐source library for multiscale analysis of computational chemistry data. The library, written in and for the Go programming language, allows for easy integration of different levels of theory, in an easy‐to‐use API, allowing the development of both one‐use and complex analysis programs in Go. We describe the library and detail some selected applications that illustrate the capabilities and potential of this tool. The library is available at http://gochem.org.
Exploring Mechanism and Kinetics of 1,4‐Dioxane Oxidative Degradation by OH Radical: A Computational Quantum Chemistry Investigation
Authors: de Sousa Gustavo Gomes , Martins João B. L. , dos Santos Politi José Roberto
Published: January 2025

This study aims to shed light on the mechanism and kinetics of 1,4‐dioxane degradation by hydroxyl radical (OH) across various solvation conditions to evaluate electronic and structural properties at the MP2/aug‐cc‐pVTZ level. Transition states (TS) structures determined in the gas phase and SMD solvation model reveal similar hydrogen abstraction patterns. In contrast, the explicit solvation model (ES) introduces significant changes, suggesting a kinetic preference for axial pathways. The reaction rate constants, employing Deformed Transition State Theory (d‐TST), are consistently higher for axial abstraction. The preference for axial hydrogen abstraction, solvation effects on transition states, and temperature‐dependent rate constants are highlighted. Furthermore, the identification of carbon–carbon orbital distortion suggests potential bond breakage. This research provides valuable insights into the reaction between 1,4‐dioxane and OH radical across different solvation models and enhances the understanding of the advanced oxidative process.
Photodissociation of Cr(CO)4bpy$$ \mathrm{Cr}{\left(\mathrm{CO}\right)}_4\mathrm{bpy} $$: A Non‐Adiabatic Dynamics Investigation
Authors: Ciborowski Bartosz , Vacher Morgane
Published: January 2025

Carbonyl complexes of metals with an α‐diimine ligand exhibit both emission and ligand‐selective photodissociation from MLCT states. Studying this photodissociative mechanism is challenging for experimental approaches due to an ultrafast femtosecond timescale and spectral overlap of multiple photoproducts. The photochemistry of a prototypical system is investigated with non‐adiabatic dynamic simulations. Obtained 86 fs lifetime of the bright state and 13% quantum yield are in good agreement with experimental data. The present simulations suggest a ballistic mechanism of photodissociation, which is irrespective of the occupied electronic state. This is in contrast to the previously established mechanism of competitive intersystem crossing and dissociation. Selectivity of axial photodissociation is shown to be caused by the absence of an avoided crossing in the equatorial direction.
A Cost‐Effective Computational Strategy for the Electronic Layout Characterization of a Second Generation Light‐Driven Molecular Rotary Motor in Solution
Authors: Carfora Raoul , Coppola Federico , Cimino Paola , Petrone Alessio , Rega Nadia
Published: January 2025

Light‐driven molecular rotary motors are nanometric machines able to convert light into unidirectional motions. Several types of molecular motors have been developed to better respond to light stimuli, opening new avenues for developing smart materials ranging from nanomedicine to robotics. They have great importance in the scientific research across various disciplines, but a detailed comprehension of the underlying ultrafast photophysics immediately after photo‐excitation, that is, Franck–Condon region characterization, is not fully achieved yet. For this aim, it is first required to rely on an accurate description at ab initio level of the system in this potential energy region before performing any further step, that is, dynamics. Thus, we present an extensive investigation aimed at accurately describing the electronic structure of low‐lying electronic states (electronic layout) of a molecular rotor in the Franck–Condon region, belonging to the class of overcrowded alkenes: 9‐(2‐methyl‐2,3‐dihydro‐1H‐cyclopenta[a]naphthalen‐1‐ylidene)‐9H‐fluorene. This system was chosen since its photophysics is very interesting for a more general understanding of similar compounds used as molecular rotors, where low‐lying electronic states can be found (whose energetic interplay is crucial in the dynamics) and where the presence of different substituents can tune the HOMO‐LUMO gap. For this scope, we employed different theory levels within the time‐dependent density functional theory framework, presenting also a careful comparison adopting very accurate post Hartree–Fock methods and characterizing also the different conformations involved in the photocycle. Effects on the electronic layout of different functionals, basis sets, environment descriptions, and the role of the dispersion correction were all analyzed in detail. In particular, a careful treatment of the solvent effects was here considered in depth, showing how the implicit solvent description can be accurate for excited states in the Franck–Condon region by testing both linear‐response and state‐specific formalisms. As main results, we chose two cost‐effective (accurate but relatively cheap) theory levels for the ground and excited state descriptions, and we also verified how choosing these different levels of theory can influence the curvature of the potential via a frequency analysis of the normal modes of vibrations active in the Raman spectrum. This theoretical survey is a crucial step towards a feasible characterization of the early stage of excited states in solution during photoisomerization processes wherein multiple electronic states might be populated upon the light radiation, leading to a future molecular‐level interpretation of time‐resolved spectroscopies.
Coherent Excitation of the CH Stretching Vibrations in C2H4+: The Role of the Derivative Coupling Studied by the Quantum Ehrenfest Method
Authors: Tran Thierry , Worth Graham A. , Robb Michael A.
Published: January 2025

We report nonadiabatic dynamics computations on C2H4+ initiated on a coherent superposition of the five lowest cationic states, employing the Quantum Ehrenfest method. In addition to the totally symmetric carbon–carbon double bond stretch and carbon‐hydrogen stretches, we see that the three non‐totally symmetric modes become stimulated; torsion and three different CH stretching patterns. Thus, a coherent superposition of states, of the type involved in an attochemistry experiment, leads to the stimulation of specific non‐totally symmetric motions. The computations were also performed on the specific combination of the A and C states. In each case normal mode 9 (cis‐asymmetric H2CCH2 stretch), out of the set of non‐totally‐symmetric normal modes, dominates. Thus, we can steer the nuclear motion along specific non‐totally symmetric normal modes using a defined coherent superposition.
From Antipsychotic to Neuroprotective: Computational Repurposing of Fluspirilene as a Potential PDE5 Inhibitor for Alzheimer's Disease
Authors: Bhattacharya Kunal , Bhattacharjee Atanu , Chakraborty Manodeep , Das Dibyajyoti , Paudel Keshav Raj
Published: January 2025

Phosphodiesterase 5 (PDE5) inhibitors have shown great potential in treating Alzheimer's disease by improving memory and cognitive function. In this study, we evaluated fluspirilene, a drug commonly used to treat schizophrenia, as a potential PDE5 inhibitor using computational methods. Molecular docking revealed that fluspirilene binds strongly to PDE5, supported by hydrophobic and aromatic interactions. Molecular dynamics simulations confirmed that the fluspirilene–PDE5 complex is stable and maintains its structural integrity over time. Binding energy calculations further highlighted favorable interactions, indicating that the drug forms a strong and stable bond with PDE5. Additional analyses, including studies of protein dynamics and energy landscape mapping, revealed how the drug interacts dynamically with PDE5, adapting to different conformations and maintaining stability. These findings suggest that fluspirilene may modulate PDE5 activity, potentially offering therapeutic benefits for Alzheimer's disease. This study provides strong evidence for repurposing fluspirilene as a treatment for Alzheimer's and lays the foundation for further experimental and clinical investigations.