bluuebunny/crossref_metadata_2025_split huggingface dataset:
Quantitative evaluation of trastuzumab deruxtecan pharmacokinetics and pharmacodynamics in mouse models of varying degrees of HER2 expression
Authors: Vasalou Christina , Proia Theresa A. , Kazlauskas Laura , Przybyla Anna , Sung Matthew , Mamidi Srinivas , Maratea Kim , Griffin Matthew , Sargeant Rebecca , Urosevic Jelena , Rosenbaum Anton I. , Yuan Jiaqi , Aluri Krishna C. , Ramsden Diane , Hariparsad Niresh , Jones Rhys D.O. , Mettetal Jerome T. 
Published: March 2024

AbstractTrastuzumab deruxtecan (T‐DXd; DS‐8201; ENHERTU®) is a human epithelial growth factor receptor 2 (HER2)‐directed antibody drug conjugate (ADC) with demonstrated antitumor activity against a range of tumor types. Aiming to understand the relationship between antigen expression and downstream efficacy outcomes, T‐DXd was administered in tumor‐bearing mice carrying NCI‐N87, Capan‐1, JIMT‐1, and MDA‐MB‐468 xenografts, characterized by varying HER2 levels. Plasma pharmacokinetics (PK) of total antibody, T‐DXd, and released DXd and tumor concentrations of released DXd were evaluated, in addition to monitoring γΗ2AX and pRAD50 pharmacodynamic (PD) response. A positive relationship was observed between released DXd concentrations in tumor and HER2 expression, with NCI‐N87 xenografts characterized by the highest exposures compared to the remaining cell lines. γΗ2AX and pRAD50 demonstrated a sustained increase over several days occurring with a time delay relative to tumoral‐released DXd concentrations. In vitro investigations of cell‐based DXd disposition facilitated the characterization of DXd kinetics across tumor cells. These outputs were incorporated into a mechanistic mathematical model, utilized to describe PK/PD trends. The model captured plasma PK across dosing arms as well as tumor PK in NCI‐N87, Capan‐1, and MDA‐MB‐468 models; tumor concentrations in JIMT‐1 xenografts required additional parameter adjustments reflective of complex receptor dynamics. γΗ2AX longitudinal trends were well characterized via a unified PD model implemented across xenografts demonstrating the robustness of measured PD trends. This work supports the application of a mechanistic model as a quantitative tool, reliably projecting tumor payload concentrations upon T‐DXd administration, as the first step towards preclinical‐to‐clinical translation.
Ab initio investigation of potential energy curves of He2, He2+, and extrapolation by the machine learning method
Authors: Xu Shaofeng , Lu Aijiang , Zhong Xiaoxia , Guo Ying , Shi Jianjun 
Published: March 2024

AbstractDiatomic molecules , are common compositions in plasmas using the helium as the working gas, and play key roles in quenching O2 and N2. However, the potential energy curve (PEC) of the first state obtained at the CASSCF level of theory is not accuracy and data of higher excited states of are lacking. Here, we calculated PECs of four excited states of and nine lowest electronic states of by employing CASSCF+MRCI/Aug‐cc‐pV5Z and CCSD(T)/Aug‐cc‐pV5Z level of theory with sample internuclear distance interval of 0.005 Å. PECs were extrapolated to the complete basis sets. There are double local maxima in PECs of three excited states , , . The machine learning method based on the Gaussian process was used to interpolate and extrapolate the PECs, and then vibrational wave functions are solved numerically. This ab initio investigation provided rotational‐vibrational constants and new data for experimental research in the future.
Non‐uniform active learning for Gaussian process models with applications to trajectory informed aerodynamic databases
Authors: Quinlan Kevin R. , Movva Jagadeesh , Perfect Brad 
Published: March 2024

AbstractThe ability to non‐uniformly weight the input space is desirable for many applications, and has been explored for space‐filling approaches. Increased interests in linking models, such as in a digital twinning framework, increases the need for sampling emulators where they are most likely to be evaluated. In particular, we apply non‐uniform sampling methods for the construction of aerodynamic databases. This paper combines non‐uniform weighting with active learning for Gaussian Processes (GPs) to develop a closed‐form solution to a non‐uniform active learning criterion. We accomplish this by utilizing a kernel density estimator as the weight function. We demonstrate the need and efficacy of this approach with an atmospheric entry example that accounts for both model uncertainty as well as the practical state space of the vehicle, as determined by forward modeling within the active learning loop.
In‐situ Synthesis of Highly Potent Antibacterial Copper‐Based MOFs/Sodium Alginate Composite Beads
Authors: Bradai Masika , Ait Radi Massillia , Zeggai Fatima Zohra , Karkachi Noureddine , Meghabar Rachid 
Published: March 2024

AbstractThe present study reports an environmentally friendly in‐situ synthesis of novel antibacterial copper‐based MOFs within the hydrogel network of sodium alginate. Two different copper‐based MOF/sodium alginate composite beads were prepared via the post‐treatment of copper‐ion‐crosslinked alginate hydrogels with two different ligand solutions, namely, tartaric acid and oxalic acid, at 100 °C for 24 h. The structural, thermal, and morphological properties of the prepared samples were investigated using Fourier transform infrared spectroscopy (FTIR), X‐ray diffraction (XRD), thermogravimetric analysis (TGA), and scanning electron microscopy (SEM), and their antibacterial activities against gram‐positive (Staphylococcus aureus and Bacillus) and gram‐negative (Escherichia coli and Pseudomonas aeruginosa) strains were examined using the conventional disc diffusion method. The results demonstrated the success of the in‐situ synthesis of two distinct copper‐based MOFs with FTIR spectra, confirming the existence of characteristic bands of the ligands complexed to the sodium alginate matrix. Moreover, the XRD diffractograms revealed the formation of two distinct crystalline structures with well‐defined morphologies observed in the SEM images. In addition, thermal analysis showed that the prepared composite beads had enhanced thermal stability compared to the copper‐ion‐crosslinked alginate beads. Antibacterial testing revealed the strong capacity of the copper‐based MOFs/sodium alginate composite beads to deactivate the growth of all the bacterial strains used, with a minimum inhibition zone of 23 mm, which highlights the potential of the synthesized materials as highly potent antibacterial agents.
Recent Progress in Transformations of Azepine/Oxazepine/Thiazepine Derivatives
Authors: Doraghi Fatemeh , Ameli Mahmoud , Karimian Somaye , Larijani Bagher , Mahdavi Mohammad 
Published: March 2024

AbstractDibenzoazepine, dibenzoxazepine and dibenzothiazepine scaffolds are an important class of N‐heterocycles that possess multiple biological activities. Due to the widespread application of these motifs in drug discovery, the synthesis of tri‐cyclic seven‐membered imines/amines has gained huge attention of chemists. In the present review, we have highlighted recent advances in functionalization and cyclization reactions of these valuable organic compounds over the last six years.
Encapsulating Sb/MoS2 Into Carbon Nanofibers Via Electrospinning Towards Enhanced Sodium Storage
Authors: Li Zhihui , Wang Xiaomin , Wang Yongzhen 
Published: March 2024

AbstractMetallic antimony (Sb) and molybdenum disulfide (MoS2) are identified as promising anode materials for sodium ion batteries (SIBs) owing to their high theoretical capacities. Herein, both Sb and MoS2 are integrated and fully embedded into carbon nanofibers (CNFs) to form Sb/MoS2@CNFs nanocomposite via an electrospinning technique followed by heat treatment. When employed as anode material for SIBs, the Sb/MoS2@CNFs electrode presents a reversible capacity of 282.7 mAh g−1 after 300 cycles at 1 A g−1, and even 197.5 mAh g−1 after 1350 cycles at a high current density of 5 A g−1. The superior sodium storage performance of the Sb/MoS2@CNFs can be ascribed to the synergistic effect of the integrated Sb/MoS2 components and their full encapsulation into the one‐dimensional (1D) conductive carbon nanofibers. The well‐dispersed Sb/MoS2 nanoparticles ensure good Na+ ions accessibility and high storage capacity, while 1D nanostructure facilitates ion/electron transport, tolerates the volume expansion, and prevents the Sb/MoS2 nanoparticles from aggregating during cycling. This work provides a simple and efficient synthetic route of multicomponent anode materials in advanced SIBs.
Rational Design of Cobalt Phthalocyanine (CoPc)‐Anchored TiO2 Nanorods for High‐Efficiency Selective Catalytic Oxidation
Authors: Zhu Simeng , Liu Peng , Hong Xinlin 
Published: March 2024

AbstractQuinclorac is important precursor for pharmaceutical, agricultural, and synthetic chemistry. The state‐of‐art synthesis of quinclorac via condensation, chlorination and oxidative hydrolysis often uses homogeneous catalysts and strong acid oxidant agents to promote the catalytic oxidation, which requires huge manpower input for the late‐stage purification process and is usually environmentally unfriendly. In this work, we successfully fabricated a stable cobalt phthalocyanine (CoPc) Co‐based composite (CoPc/TiO2) by anchoring CoPc on the surface of TiO2 nanorods for the selective oxidation of 3,7‐dichloro‐8‐dichloro methyl quinoline (3,7‐D‐8‐DMQ) into quinclorac. More impressively, CoPc/TiO2‐2.5 %‐Mn‐Br exhibits a high selectivity of 91.9 % for the catalytic oxidation of 3,7‐D‐8‐DMQ to quinclorac in acetic acid, with a quinclorac yield of 86.4 %, which is approximately 2.43 times higher than that of pristine CoPc‐Mn‐Br. The obtained heterogeneous catalytic system shows good reusability. Detailed mechanistic investigations reveal that the system works through a free radical mechanism via the formation of Co2+/Co3+ redox cycles. This work provides a new understanding for the stabilization of reaction intermediates and facilitates the designs of catalysts for selective catalytic oxidation.
A Gastroenterologist's guide to drug interactions of small molecules for inflammatory bowel disease
Authors: Harnik Sivan , Ungar Bella , Loebstein Ronen , Ben‐Horin Shomron 
Published: March 2024

AbstractSmall molecule drugs are becoming increasingly used in the treatment of inflammatory bowel diseases (IBD). However, unlike monoclonal antibody drugs, which have few interactions with other medications, the pharmacokinetics of small molecule drugs are complex and may be influenced by a myriad of drug‐drug interactions (DDI) as well as by patient characteristics and food intake. This review aims to provide a concise practical guide to small molecule drug interactions for the use of IBD physicians. It starts with a brief overview of the main metabolizing enzymes and transporters involved in drug interactions and the Food and Drug Administration's (FDA) approach to determining drug‐interaction hazard thresholds. It is then followed by a more detailed review of the pharmacokinetics of five novel small molecules approved in IBD: Tofacitinib, Upadacitinib, Filgotinib, Ozanimod, and Etrasimod, including their known interactions and specific warnings. This review will also inform readers on challenges in determining the actual magnitude of interactions and their clinical relevance, including the arbitrary nature of some hazard thresholds, the inference of the impact on metabolizing enzymes and transporters from single‐drug assays which may not reflect poly‐pharmaceutical regimens, and other challenges in this field which the IBD physician needs to be cognizant of. In practice, before administering a small molecule drug, it is advisable to evaluate any potential interactions with other medications the patient is receiving. An increased awareness by health care professionals and patients, may reduce the possible risks associated with DDI of small molecule IBD drugs.
The Milan score: A novel manometric tool for a more efficient diagnosis of gastro‐esophageal reflux disease
Authors: Siboni Stefano , Sozzi Marco , Kristo Ivan , Boveri Sara , Rogers Benjamin D. , De Bortoli Nicola , Hobson Anthony , Louie Brian E. , Lee Yeong Yeh , Tolone Salvatore , Marabotto Elisa , Visaggi Pierfrancesco , Haworth Jordan , Ivy Megan L. , Greenan Garrett , Masuda Takahiro , Penagini Roberto , Barcella Benedetta , Coletta Marina , Theodorou Dimitrios , Triantafyllou Tania , Facchini Chiara , Tee Vincent , Bonavina Luigi , Cusmai Lorenzo , Schoppmann Sebastian F. , Savarino Edoardo , Asti Emanuele , Gyawali C. Prakash 
Published: March 2024

AbstractObjectiveA definitive diagnosis of gastroesophageal reflux disease (GERD) depends on endoscopic and/or pH‐study criteria. However, high resolution manometry (HRM) can identify factors predicting GERD, such as ineffective esophageal motility (IEM), esophago‐gastric junction contractile integral (EGJ‐CI), evaluating esophagogastric junction (EGJ) type and straight leg raise (SLR) maneuver response. We aimed to build and externally validate a manometric score (Milan Score) to stratify the risk and severity of the disease in patients undergoing HRM for suspected GERD.MethodsA population of 295 consecutive patients undergoing HRM and pH‐study for persistent typical or atypical GERD symptoms was prospectively enrolled to build a model and a nomogram that provides a risk score for AET > 6%. Collected HRM data included IEM, EGJ‐CI, EGJ type and SLR. A supplemental cohort of patients undergoing HRM and pH‐study was also prospectively enrolled in 13 high‐volume esophageal function laboratories across the world in order to validate the model. Discrimination and calibration were used to assess model's accuracy. Gastroesophageal reflux disease was defined as acid exposure time >6%.ResultsOut of the analyzed variables, SLR response and EGJ subtype 3 had the highest impact on the score (odd ratio 18.20 and 3.87, respectively). The external validation cohort consisted of 233 patients. In the validation model, the corrected Harrel c‐index was 0.90. The model‐fitting optimism adjusted calibration slope was 0.93 and the integrated calibration index was 0.07, indicating good calibration.ConclusionsA novel HRM score for GERD diagnosis has been created and validated. The MS might be a useful screening tool to stratify the risk and the severity of GERD, allowing a more comprehensive pathophysiologic assessment of the anti‐reflux barrier.Trial registrationClinicalTrials.gov (Identifier: NCT05851482).
Degradation of trimethoprim by advanced oxidation process using UV/TiO2and H2O2: Kinetic and economic aspects
Authors: Minh Dang Hong , Huyen Nguyen Thanh , Chinh Pham Duc , Phuong Nguyen Thi Lan , Dong Nguyen Thanh , Tan Nguyen Minh , Trang Nguyen Thi Thu 
Published: March 2024

AbstractTrimethoprim (TMP) is an effective antibiotic for treating many different infections, but it can lead to water pollution and pose a threat of generating antibiotic‐resistant bacteria through waste in the drug manufacturing process, use, and excretion of humans as well as animals. Due to its strong and non‐selective oxidizing ability, advanced oxidation processes (AOPs) utilizing UV/TiO2and H2O2are more efficient in removing them than conventional wastewater treatment. This work investigates TMP degradation in different water substrates by AOPs using UV/TiO2and H2O2. The results show that the apparent reaction rate constant to the TMP's degradation in the de‐ion water matrix is 0.0379; 0.1937; and 0.209 min−1for UV/TiO2, UV/H2O2, and UV/TiO2/H2O2processes. The rate of degradation of TMP in hospital wastewater is lower than that of lake water and de‐ion water. The major intermediate products obtained from the degradation of TMP in de‐ion water by UV/TiO2/H2O2process were recognized as C14H19O4N4(m/z: 307), C5H7ON4(m/z: 139), and C5H6O2N4(m/z: 155). Finally, the cost of TMP treatment in de‐ion water by several AOPs using photocatalyst and hydrogen peroxide was calculated, it is 0.88 $/m3for UV/H2O2; 33.01 $/m3for UV/TiO2process, and 18.77 $/m3for UV/TiO2/H2O2process.
RETRACTED ARTICLE: The analysis of boric acid
effect on epithelial-mesenchymal transition of CD133 + CD117 + lung cancer stem
cells
Authors: Semerci Sevimli Tuğba , Sevimli Murat , Ghorbani Aynaz , Şahintürk Varol , Qomi Ekenel Emilia , Ertem Tuğba , Demir Cevizlidere Bahar , Altuğ Burcugül , Tomsuk Özlem , Uysal Onur , Güneş Bağış Sibel , Avci Hüseyin , Çemrek Fatih , Ahmadova Zarifa 
Published: March 2024

AbstractTargeting lung cancer stem cells (LC-SCs) for metastasis may be an
effective strategy against lung cancer. This study is the first on
epithelial-mesenchymal transition (EMT) properties of boric acid (BA) in LC-SCs.
LC-SCs were isolated using the magnetic cell sorting (MACS) method. Tumor-sphere
formation and flow cytometry confirmed CSC phenotype. The cytotoxic effect of BA was
measured by MTT analysis, and the effect of BA on EMT was examined by migration
analysis. The expression levels of ZEB1, SNAIL1, ITGA5, CDH1, ITGB1, VIM, COL1A1,
and LAMA5 genes were analyzed by RT-qPCR. E-cadherin, Collagen-1, MMP-3, and
Vimentin expressions were analyzed immunohistochemically. Boric acid slightly
reduced the migration of cancer cells. Increased expression of transcription factor
SNAIL (p < 0.001), but not ZEB1, was observed
in LC-SCs. mRNA expression levels of ITGB1 (p < 0.01), ITGA5 (p < 0.001),
COL1A1 (p < 0.001), and LAMA5 (p < 0.001) increased; CDH1 and VIM decreased in
LC-SCs. Moreover, while E-cadherin (p < 0.001)
and Collagen-1 (p < 0.01) immunoreactivities
significantly increased, MMP-3 (p < 0.001) and
Vimentin (p < 0.01) immunoreactivities
decreased in BA-treated LC-SCs. To conclude, the current study provided insights
into the efficacy and effects of BA against LC-SCs regarding proliferation, EMT, and
cell death for future studies.
Graphical abstract
Arterial spin labelling magnetic resonance imaging and perfusion patterns in neurocognitive and other mental disorders: a systematic review
Authors: Ferreira Rita , Bastos-Leite António J. 
Published: March 2024

AbstractWe reviewed 33 original research studies assessing brain perfusion, using consensus guidelines from a “white paper” issued by the International Society for Magnetic Resonance in Medicine Perfusion Study Group and the European Cooperation in Science and Technology Action BM1103 (“Arterial Spin Labelling Initiative in Dementia”; https://www.cost.eu/actions/BM1103/). The studies were published between 2011 and 2023 and included participants with subjective cognitive decline plus; neurocognitive disorders, including mild cognitive impairment (MCI), Alzheimer’s disease (AD), frontotemporal lobar degeneration (FTLD), dementia with Lewy bodies (DLB) and vascular cognitive impairment (VCI); as well as schizophrenia spectrum disorders, bipolar and major depressive disorders, autism spectrum disorder, attention-deficit/hyperactivity disorder, panic disorder and alcohol use disorder. Hypoperfusion associated with cognitive impairment was the major finding across the spectrum of cognitive decline. Regional hyperperfusion also was reported in MCI, AD, frontotemporal dementia phenocopy syndrome and VCI. Hypoperfused structures found to aid in diagnosing AD included the precunei and adjacent posterior cingulate cortices. Hypoperfused structures found to better diagnose patients with FTLD were the anterior cingulate cortices and frontal regions. Hypoperfusion in patients with DLB was found to relatively spare the temporal lobes, even after correction for partial volume effects. Hyperperfusion in the temporal cortices and hypoperfusion in the prefrontal and anterior cingulate cortices were found in patients with schizophrenia, most of whom were on medication and at the chronic stage of illness. Infratentorial structures were found to be abnormally perfused in patients with bipolar or major depressive disorders. Brain perfusion abnormalities were helpful in diagnosing most neurocognitive disorders. Abnormalities reported in VCI and the remaining mental disorders were heterogeneous and not generalisable.
Wie wählt man einen guten, aber praktikablen Fragebogen?
Authors: Arlinghaus Clarissa Sabrina 
Published: March 2024

ZusammenfassungDie BYTE Challenge ist eine kostenlose Online-Lernplattform für Schüler:innen ab Klasse 5. Zur Evaluation des Kursangebots wird ein starker, quantitativer Ansatz verfolgt. Bisher waren die Auswertungsmöglichkeiten des Teilnehmenden-Feedbacks aufgrund ordinalskalierter Antwortoptionen jedoch auf deskriptive Statistiken beschränkt. Um künftig aus einem breiteren Spektrum an Auswertungsmethoden schöpfen zu können, wurde der Fragebogen mit intervallskalierten Antwortoptionen überarbeitet. Die Überarbeitung des Fragebogens vereinbart theoretische Ansprüche und gewünschte Praktikabilität. In diesem Beitrag werden die in der BYTE Challenge intern gesammelten Überlegungen und Erfahrungswerte mit der Öffentlichkeit geteilt. Darüber hinaus werden anwendungsorientierte Empfehlungen für die auf Fragebögen basierende Evaluation anderer Praxisprojekte gegeben.
ESR essentials: MRI of the knee—practice recommendations by ESSR
Authors: Parkar Anagha P. , Adriaensen Miraude E. A. P. M. 
Published: March 2024

Abstract
Many studies and systematic reviews have been published about MRI of the knee and its structures, discussing detailed anatomy, imaging findings, and correlations between imaging and clinical findings. This paper includes evidence-based recommendations for a general radiologist regarding choice of imaging sequences and reporting basic MRI examinations of the knee. We recommend using clinicians’ terminology when it is applicable to the imaging findings, for example, when reporting meniscal, ligament and tendon, or cartilage pathology. The intent is to standardise reporting language and to make reports less equivocal. The aim of the paper is to improve the usefulness of the MRI report by understanding the strengths and limitations of the MRI exam with regard to clinical correlation. We hope the implementation of these recommendations into radiological practice will increase diagnostic accuracy and consistency by avoiding pitfalls and reducing overcalling of pathology on MRI of the knee.

Clinical relevance statement
The recommendations presented here are meant to aid general radiologists in planning and assessing studies to evaluate acute and chronic knee findings by advocating the use of unequivocal terminology and discussing the strengths and limitations of MRI examination of the knee.

Key Points
• On MRI, the knee should be examined and assessed in three orthogonal imaging planes.
• The basic general protocol must yield T2-weighted fluid-sensitive and T1-weighted images.
• The radiological assessment should include evaluation of ligamentous structures, cartilage, bony structures and bone marrow, soft tissues, bursae, alignment, and incidental findings.