bluuebunny/crossref_metadata_2025_split huggingface dataset:
A component method to delineate surgical spine implants for proton Monte Carlo dose calculation
Authors: Chang Chih‐Wei , Charyyev Serdar , Harms Joseph , Slopsema Roelf , Wolf Jonathan , Refai Daniel , Yoon Tim , McDonald Mark W. , Bradley Jeffrey D. , Leng Shuai , Zhou Jun , Yang Xiaofeng , Lin Liyong 
Published: October 2022

AbstractPurposeMetallic implants have been correlated to local control failure for spinal sarcoma and chordoma patients due to the uncertainty of implant delineation from computed tomography (CT). Such uncertainty can compromise the proton Monte Carlo dose calculation (MCDC) accuracy. A component method is proposed to determine the dimension and volume of the implants from CT images.MethodsThe proposed component method leverages the knowledge of surgical implants from medical supply vendors to predefine accurate contours for each implant component, including tulips, screw bodies, lockers, and rods. A retrospective patient study was conducted to demonstrate the feasibility of the method. The reference implant materials and samples were collected from patient medical records and vendors, Medtronic and NuVasive. Additional CT images with extensive features, such as extended Hounsfield units and various reconstruction diameters, were used to quantify the uncertainty of implant contours.ResultsFor in vivo patient implant estimation, the reference and the component method differences were 0.35, 0.17, and 0.04 cm3for tulips, screw bodies, and rods, respectively. The discrepancies by a conventional threshold method were 5.46, 0.76, and 0.05 cm3, respectively. The mischaracterization of implant materials and dimensions can underdose the clinical target volume coverage by 20 cm3for a patient with eight lumbar implants. The tulip dominates the dosimetry uncertainty as it can be made from titanium or cobalt–chromium alloys by different vendors.ConclusionsA component method was developed and demonstrated using phantom and patient studies with implants. The proposed method provides more accurate implant characterization for proton MCDC and can potentially enhance the treatment quality for proton therapy. The current proof‐of‐concept study is limited to the implant characterization for lumbar spine. Future investigations could be extended to cervical spine and dental implants for head‐and‐neck patients where tight margins are required to spare organs at risk.
Bioessential Inorganic Molecular Wire‐Reinforced 3D‐Printed Hydrogel Scaffold for Enhanced Bone Regeneration
Authors: Lee Jin Woong , Chae Sudong , Oh Seungbae , Kim Dai‐Hwan , Kim Si Hyun , Kim Seung Jae , Choi Jae‐Young , Lee Jung Heon , Song Si Young 
Published: October 2022

AbstractMaterials with physicochemical properties and biological activities similar to those of the natural extracellular matrix are in high demand in tissue engineering. In particular, Mo3Se3− inorganic molecular wire (IMW) is a promising material composed of bioessential minerals and possess nanometer‐scale diameters, negatively charged surfaces, physical flexibility, and nanotopography characteristics, which are essential for interactions with cell membrane proteins. Here, an implantable 3D Mo3Se3− IMW enhanced gelatin‐GMA/silk‐GMA hydrogel (IMW‐GS hydrogel) is developed for osteogenesis and bone formation, followed by biological evaluations. The mechanical properties of the 3D printed IMW‐GS hydrogel are improved by noncovalent interactions between the Mo3Se3− IMWs and the positively charged residues of the gelatin molecules. Long‐term biocompatibility with primary human osteoblast cells (HOBs) is confirmed using the IMW‐GS hydrogel. The proliferation, osteogenic gene expression, collagen accumulation, and mineralization of HOBs improve remarkably with the IMW‐GS hydrogel. In in vivo evaluations, the IMW‐GS hydrogel implantation exhibits a significantly improved new bone regeneration of 87.8 ± 5.9% (p < 0.05) for 8 weeks, which is higher than that from the gelatin‐GMA/silk‐GMA hydrogel without Mo3Se3− IMW. These results support a new improved strategy with in vitro and in vivo performance of 3D IMW enhanced scaffolds in tissue engineering.
A Defect‐Engineered Nanozyme for Targeted NIR‐II Photothermal Immunotherapy of Cancer
Authors: Jana Deblin , He Bing , Chen Yun , Liu Jiawei , Zhao Yanli 
Published: October 2022

AbstractMultienzyme‐mimicking redox nanozymes, curated by defect engineering, in synergy with immunotherapy offer promising prospects for safe and efficient cancer therapy. However, the spatiotemporally precise immune response often gets challenged by off‐target adverse effects and insufficient therapeutic response. Herein, a tumor cell membrane coated redox nanozyme (CMO‐R@4T1) is reported for combinational second near‐infrared window (NIR‐II) photothermal immunotherapy. CMO‐R@4T1 consists of a Cu‐doped MoOx (CMO) nanozyme as the core, which is cloaked with tumor‐cell‐derived fused membranes with immunostimulants immobilized in the membrane shell. In addition to the enhanced tumor accumulation, the nanozyme can cause oxidative damage to tumor cells by the production of reactive oxygen species and attenuation of the antioxidant mechanism. CMO‐R@4T1 also mediates a photothermal effect under NIR‐II photoirradiation to trigger tumor eradication and immunogenic cell death, where the liberated agonist elicits the immune activation. Such a controlled therapeutic paradigm potentiates systemic primary tumor ablation, inhibits cancer metastasis to distant tumor, and procures long‐term immunological memory. Thereby, this study takes advantage of defect engineering to illustrate a generic strategy to prepare cell‐membrane‐camouflaged nanozymes for targeted photo‐immunotherapy of cancer.
Ferritin‐Hijacking Nanoparticles Spatiotemporally Directing Endogenous Ferroptosis for Synergistic Anticancer Therapy
Authors: Zhu Luwen , You Yuchan , Zhu Minxia , Song Yanling , Zhang Jucong , Hu Jiahao , Xu Xinyi , Xu Xiaoling , Du Yongzhong , Ji Jiansong 
Published: October 2022

AbstractExisting ferroptosis as an iron‐dependent form of regulated cell death primarily relies on importing exogenous iron. However, the excessive employment of toxic materials may cause potential adverse effects on human health. Herein, a ferritin‐hijacking nanoparticle (Ce6‐PEG‐HKN15) is fabricated, by conjugating the ferritin‐homing peptide HKN15 with the photosensitizer chlorin e6 (Ce6) for endogenous ferroptosis without introducing Fenton‐reactive metals. Once internalized, the designed Ce6‐PEG‐HKN15 NPs can specifically accumulate around ferritin. With laser irradiation, the activated Ce6 in nanoparticles potently generates reactive oxygen species (ROS) surrounding ferritin. Abundant ROS not only helps to destroy the iron storage protein and activate endogenous ferroptosis but also directly kill tumor cells. In turn, the released iron partially interacts with intracellular excess H2O2 to produce O2, thereby enhancing photodynamic therapy and further amplifying oxidative stress. Overall, this work highlights the possibility of endogenous ferroptosis via spatiotemporally destroying ferritin, offering a paradigm for synergistic ferroptosis–photodynamic antitumor therapy.
Activating Organic Phosphorescence via Heavy Metal–π Interaction Induced Intersystem Crossing
Authors: Sun Meng‐Jia , Anhalt Olga , Sárosi Menyhárt B. , Stolte Matthias , Würthner Frank 
Published: October 2022

AbstractHeavy‐atom‐containing clusters, nanocrystals, and other semiconductors can sensitize the triplet states of their surface‐bonded chromophores, but the energy loss, such as nonradiative deactivation, often prevents the synergistic light emission in their solid‐state coassemblies. Cocrystallization allows new combinations of molecules with complementary properties for achieving functionalities not available in single components. Here, the cocrystal formation that employs platinum(II) acetylacetonate (Pt(acac)2) as a triplet sensitizer and electron‐deficient 1,4,5,8‐naphthalene diimides (NDIs) as organic phosphors is reported. The hybrid cocrystals exhibit room‐temperature phosphorescence confined in the low‐lying, long‐lived triplet state of NDIs with photoluminescence (PL) quantum yield (ΦPL) exceeding 25% and a phosphorescence lifetime (τPh) of 156 µs. This remarkable PL property benefits from the noncovalent electronic and spin–orbital coupling between the constituents.
Can we identify WHIM in infancy? Opportunities with the public newborn screening process
Authors: Yilmaz Melis , Potts David Evan , Geier Christoph , Walter Jolan E. 
Published: October 2022

AbstractNewborn screening (NBS) for severe combined immunodeficiency (SCID) utilizing T‐cell receptor excision circles (TRECs) has been implemented in all 50 states as of December 2018 and has been transformative for the clinical care of SCID patients. Though having high sensitivity for SCID, NBS‐SCID has low specificity, therefore is able to detect other causes of lymphopenia in newborns including many inborn errors of immunity (IEIs). In a recent study, three of six newborns later diagnosed with Warts, Hypogammaglobulinemia, Infections, and Myelokathexis (WHIM) syndrome were found to have a low TRECs and lymphopenia at birth. This presents an opportunity to increase the detection and diagnosis of WHIM syndrome by NBS‐SCID with immunological follow‐up along with a combination of flow cytometry for immune cell subsets, absolute neutrophil count, and genetic testing, extending beyond the conventional bone marrow studies. Coupled with emerging technologies such as next‐generation sequencing, transcriptomics and proteomics, dried blood spots used in NBS‐SCID will promote earlier detection, diagnosis, and therefore treatment of IEIs such as WHIM syndrome.
Recentering forensic anthropology within a multifaceted body of evolutionary theory: Strengthening method by making theory explicit
Authors: Winburn Allysha Powanda , Yim An‐Di , Stock Michala K. 
Published: October 2022

AbstractThe discipline of forensic anthropology has been critiqued for its lack of a theoretical basis. In response, practitioners often assert that their analyses are implicitly grounded in evolutionary theory. However, the nature of this theoretical grounding is little discussed in the forensic anthropology literature, beyond, for example, statements indicating that sex‐based pelvic differences have evolved in response to increasing encephalization within the genusHomo, or that clinal variation in features like limb proportions have evolved within our species due to environmental pressures that differ on a gradient. Further, while the role of natural selection in shaping the morphologies analyzed in biological profile estimation is undeniable, adaptation in response to environmental pressures does not explain all variation within our species. Evolutionary theory is not monolithic; different perspectives on the primacy of functional adaptation versus factors like drift and phenotypic plasticity lead to differences in skeletal interpretations and lead researchers to novel approaches in creating new or improving current methodologies. Various theoretical perspectives underpin forensic anthropological analyses, and in order for forensic anthropology to be truly grounded in evolutionary theory, these theoretical perspectives must be not only made explicit but also interrogated in terms of how they inform forensic anthropological interpretations.
Crownphyrins: Metal‐Mediated Transformations of the Porphyrin‐Crown Ether Hybrids
Authors: Matviyishyn Maksym , Białońska Agata , Szyszko Bartosz 
Published: October 2022

AbstractCrownphyrins are hybrid macrocycles combining structural features of porphyrin and crown ethers. The molecular architecture renders them an intriguing class of hosts capable of binding neutral, and ionic guests. The presence of dynamic covalent imine linkages connecting the dipyrrin segment with the ether chain enables unusual coordination behavior of crownphyrins, as demonstrated by the formation of two classes of strikingly different complexes. The remarkable metal‐mediated expansion to the helical [2+2] macrocyclic complex is reversible. The reaction of the figure‐eight mercury(II) assembly with [2.2.2]cryptand results in ring contraction providing the metal‐free crownphyrin macrocycle.
Esters from castor oil functionalized with aromatic amines as a potential lubricant
Authors: de Andrade Souza Laura , Moreira Denise Ramos , Ricardo Nágila Maria Pontes Silva , Maier Martin Edmund , Filho Paulo Roberto Campos Flexa Ribeiro , Luna Francisco Murilo Tavares , Petzhold Cesar Liberato 
Published: October 2022

AbstractVegetable oils are very promising alternatives to fossil lubricants due to their abundance, low cost, excellent performance, and environmental friendliness. Due to its multifunctional structure, castor oil is an excellent precursor in the synthesis of new biolubricants. However, it showed poor thermal‐oxidative stability and a higher pour point. This study used castor oil fatty acids prepared by transesterification (EHRO), epoxidation (TEPO), and oxirane ring opening with the aromatic amines aniline (ANIL) andp‐anisidine (ANIS). The chemical structure of these oils was verified by1H and13C NMR analysis, and mass spectrometry. Measurements show that the presence of an aromatic amine increases the viscosity resulting in 172 (ANIL) and 199 (ANIS) cSt at 40°C, but reduces viscosity index to 16 and 1, respectively. In addition, the amine groups can scavenge radicals increasing their thermal and oxidative stability. These products do not oxidize copper, and tribological analysis reveals that ANIS has the lowest torque with wear equivalent to commercial mineral lubricant NH‐140.
A bilateral asymmetrical hip dislocation: A rare case report
Authors: Alnaser Adnan Ayman Mohammed Adnan , Abd‐Elmaged Hozifa Mohammed Ali , Mohammed Fatima Elbasri Abuelgasim , Abd ALLAH Reyad Abd Albagi Ahmed , Mohamed Ahmed Hussien Mohamed Abdalla 
Published: October 2022

AbstractA 17‐year‐old male was ejected from the motorcycle and brought to the Emergency Department with bilateral hip dislocation and absence of pelvic or femur fractures or sciatic nerve injury. Closed reduction and postreduction examination were performed with a bilateral stable full range of motion in all directions.
Monitoring the Dissolution and Hydrolysis of Pyrosulfate by Electrochemistry at a Liquid‐Liquid Microinterface Array
Authors: G. Henares Terence , Gale Julian D. , Herzog Grégoire , Arrigan Damien W. M. 
Published: October 2022

AbstractDissolution and hydrolysis processes are important in a variety of settings, including industrial and environmental applications. In this work, the hydrolysis of pyrosulfate (disulfate) was investigated by ion‐transfer electrochemistry at an array of microinterfaces between two immiscible electrolyte solutions (μITIES). Current associated with pyrosulfate transfer was observed, but it decreased with time. This is due to the hydrolysis of pyrosulfate to hydrogen sulfate and sulfate. Corroborating data for the hydrolysis was obtained from pH measurements (acidification of the aqueous solution) and Raman spectroscopy (formation of sulfate and hydrogen sulfate). Measurement of the ion‐transfer potential from the voltammograms enabled estimation of pyrosulfate's Gibbs energy of transfer between the phases. Quantum mechanical calculations were employed to estimate the thermodynamics for the reactions of pyrosulfate, hydrogen sulfate and sulfate, which supported the experimentally observed trends. Altogether, these results illustrate the use of electrochemistry at the μITIES to characterise dissolution and hydrolysis processes.
Calcium Hydride Cation Dimer Catalyzed Hydrogenation of Unactivated 1‐Alkenes and H2 Isotope Exchange: Competitive Ca−H−Ca Bridges and Terminal Ca−H Bonds
Authors: Qu Zheng‐Wang , Zhu Hui , Grimme Stefan 
Published: October 2022

AbstractRecently, it was shown that the double Ca−H−Ca bridged calcium hydride cation dimer complex [LCaH2CaL]2+ (macrocyclic ligand L=NNNN‐tetradentate Me4TACD) exhibited remarkable activity in catalyzing the hydrogenation of unactivated 1‐alkenes as well as the H2 isotope exchange under mild conditions, tentatively via the terminal Ca−H bond of cation monomer LCaH+. In this DFT mechanistic work, a novel substrate‐dependent catalytic mechanism is disclosed involving cooperative Ca−H−Ca bridges for H2 isotope exchange, competitive Ca−H−Ca bridges and terminal Ca−H bonds for anti‐Markovnikov addition of unactivated 1‐alkenes, and terminal Ca−H bonds for Markovnikov addition of conjugation‐activated styrene. THF‐coordination plays a key role in favoring the anti‐Markovnikov addition while strong cation‐π interactions direct the Markovnikov addition to terminal Ca−H bonds.
Simultaneous Loading of Ni2P Cocatalysts on the Inner and Outer Surfaces of Mesopores P‐Doped Carbon Nitride Hollow Spheres for Enhanced Photocatalytic Water‐Splitting Activity
Authors: Lv Yujing , Zhang Wei , Gu Quan , Gao Ziwei 
Published: October 2022

AbstractPromoting charge separation, constructing active sites, and improving the utilization of metal atoms are very important for the design of efficient photocatalysts. A simultaneous loading of Ni2P cocatalysts on the inner and outer surfaces of mesoporous P‐doped carbon nitride hollow nanospheres (PCNHS) to construct a Ni2P@PCNHS@Ni2P photocatalyst is reported. Ni2P cocatalysts loading provides enough active sites on both the inner and outer surfaces for proton reduction, and the formed heterojunctions simultaneously promote the migration and separation of the photogenerated charges on the inner and outer surfaces. The photocatalytic reaction proceeds simultaneously on the inner and outer surfaces of Ni2P@PCNHS@Ni2P, which leads to a significantly improved photocatalytic water splitting performance and enhanced atomic utilization. Notably, the hydrogen evolution rate of Ni2P@PCNHS@Ni2P is 2.4 times higher than that of Pt‐loaded PCNHS. The findings guide the design of hollow nanostructured composites with high‐boosting photocatalytic performance.
Reactivity of Sodium Pentaphospholide Na[cyclo‐P5] towards C≡E (E=C, N, P) Triple Bonds
Authors: Petrov Andrey , Conrad Lawrence , Coles Nathan T. , Weber Manuela , Andrae Dirk , Zagidullin Almaz , Miluykov Vasili , Müller Christian 
Published: October 2022

AbstractA diglyme solution of Na[cyclo‐P5] (1) reacts with alkynes and isolobal nitriles and phosphaalkynes to afford the otherwise elusive (aza)phospholide anions2 a–c,4 a,b, and6. The reaction of Na[cyclo‐P5] with alkynes and nitriles was studied by means of DFT methods, which suggested a concerted mechanism for the formation of2 aand4 b. The anions2 a–c,4 a,b, and6coordinate in anη5‐fashion towards FeIIto give the sandwich (aza)phosphametallocenes3 a–c,5 a,band7in moderate to good yields. The new compounds were characterized by means of multinuclear NMR spectroscopy, single‐crystal X‐ray diffraction and cyclic voltammetry.
Solubility correlation by model with partial molar volume
Authors: Yu Qiushuo , Li Junjun , Liu Chao , Yang Huaiyu 
Published: October 2022

AbstractJouyban‐Acree/van't Hoff model was often used to correlate solubility data, which was related to temperature, and the mole fraction of each solvent in the mixture of two solvents. In this work, the partial molar volume of each component in the mixture of two solvents was first time introduced as a modification to the Jouyban‐Acree/van't Hoff model. Furthermore, machine learning and artificial intelligence (AI) technology based on temperature, mole fraction, and partial molar volume of each solvent were employed to improve the accuracy of the solubility estimation. The models were evaluated in terms of their ability to mathematically correlate solute solubility in binary solvents. An average root mean square deviation (RMSD) is used to measure the deviation between the calculated values and the experimental values. With partial molar volume as a modified parameter of the Jouyban‐Acree/van't Hoff model, the overall RMSD of all the correlations of solubility improved.
Discovery and Structural Explorations of G‐Protein Biased μ‐Opioid Receptor Agonists
Authors: Li Xiang , Guo Yanhao , Li Jing , Yu Zixing , Cheng Jingchao , Ren Fengxia , Jia Hongxin , Zhang Yatong , Cui Shiqiang , Zhang Tao , Shi Weiguo 
Published: October 2022

AbstractCompounds that activate only the G‐protein signalling pathway represent an effective strategy for making safer opioids. In the present study, we report the design, synthesis and evaluation of two classes of novel PZM21 derivatives containing the benzothiophene ring and biphenyl ring group respectively as biased μ‐opioid receptor (μOR) agonists. The new compound SWG‐LX‐33 showed potent μOR agonist activity and produced μOR‐dependent analgesia. SWG‐LX‐33 does not activate the β‐arrestin‐2 signalling pathway in vitro even at high concentrations. Computational docking demonstrated the amino acid residue ASN150 to be critical for the weak efficacy and potency of μOR agonists in arrestin recruitment.
Cell‐free DNA 5‐hydroxymethylcytosine as a marker for common cancer detection
Authors: Shao Jianming , Bernicker Eric H. , He Chuan , Li Zejuan 
Published: October 2022

AbstractBackgroundEarly cancer detection can dramatically improve clinical outcomes and greatly reduce economic burden of patients. Plasma cell–free DNA (cfDNA) 5‐hydroxymethylcytosine (5hmC) is an emerging epigenetic marker for cancer diagnosis. However, the utility of such marker has not been investigated in many common cancers yet. The purpose of this study was to evaluate 5hmC in plasma cfDNA for an early detection of common cancers.MethodsWe used a highly sensitive nano‐5hmC‐Seal method and profiled the genome‐wide distribution of 5hmC in plasma cfDNA from 384 patients with bladder, breast, colorectal, kidney, lung or prostate cancer and 221 controls. Genes and signalling pathways with differential hydroxymethylation were analysed. We used machine learning to develop 5hmC signatures for cancer detection and cancer‐origin determination in the training sets and validated the signatures in the validation sets.ResultsWe identified genes and signalling pathways with aberrant DNA hydroxymethylation in six cancers. We discovered a pan‐cancer signature that detected all six cancers with a sensitivity of 68.6% and a specificity of 96.6% and cancer–specific signatures with a sensitivity of 80.0% for breast cancer, 88.9% for kidney cancer, 94.1% for lung cancer and 96.4% for prostate cancer, and a specificity of 100% for all except lung (96.2%). The sensitivity of cancer–specific signatures was 89.3%–100.0% for early‐stage cancers. The lung cancer–specific signature achieved a sensitivity of 98.0% and a specificity of 82.3% in an independent patient cohort with different ethnic backgrounds. Additionally, we discovered a 5hmC signature that could accurately determine cancer origin.ConclusionsWe demonstrated that plasma cfDNA 5hmC is a highly sensitive biomarker for common cancer detection. Our genome‐wide analysis of 5hmC in six cancers reveals new target genes and signalling pathways with therapeutic potential for common cancers.