bluuebunny/crossref_metadata_2025_split huggingface dataset:
Automated Transition Metal Catalysts Discovery and Optimisation with AI and Machine Learning
Authors: Mace Samuel , Xu Yingjian , Nguyen Bao N. 
Published: January 2024

AbstractSignificant progress has been made in recent years in the use of AI and Machine Learning (ML) for catalyst discovery and optimisation. The effectiveness of ML and data science techniques was demonstrated in predicting and optimising enantioselectivity and regioselectivity in catalytic reactions through optimisation of the ligands, counterions and reaction conditions. Direct discovery of new catalysts/reactions is more difficult and requires efficient exploration of transition metal chemical space. A range of computational techniques for descriptor generation, ranging from molecular mechanics to DFT methods, have been successfully demonstrated, often in conjunction with ML to reduce computational cost associated with TS calculations. Complex aspects of catalytic reactions, such as solvent, temperature, etc., have also been successfully incorporated into the ML optimisation and discovery workflow.
Modulating Transition Metal Reactivity with Force
Authors: Duan Chenghao , Malek Jack C. , Craig Stephen L. , Widenhoefer Ross A. 
Published: January 2024

AbstractThe reactivity and selectivity of a transition metal catalyst is intimately related to its ligand‐sphere geometry, and, in many cases, the ideal ligand geometry for one step of a catalytic cycle is poorly matched to the ideal ligand geometry for another. For this reason, methods for reversibly modulating ligand geometry on the time scale of catalytic turnover or monomer enchainment are highly desirable. Mechanical force represents a heretofore untapped approach to modulate catalyst geometry and/or reactivity, with the potential to do so on the timescale of catalytic turnover or monomer enchainment. Macroscopic mechanical forces are large, directional and localized to an extent that differentiates them from other forms of energy input such as heat or light. In this Concept, we describe our efforts to address the fundamental challenges associated with force‐modulated transition metal catalysis by employing molecular force probe ligands comprising a stiff stilbene photoswitch tethered to rotationally flexible biaryl bisphosphine ligand. Our efforts to date include the modulation of catalytic activity through force‐mediated ligand perturbations, quantification of the force‐coupled ligand effects on the energetics of elementary organometallic transformations, and evaluation of the mechanisms of force transduction in these systems.
eDNA metabarcoding as a means to track distributions of different fish species in a protected area
Authors: Tabatabaei Seyedeh Narjes , Hashemzadeh Segherloo Iraj , Abdoli Asghar , Afzali Seyedeh Fatemeh , Normandeau Eric , Laporte Martin , Hallerman Eric M. , Bernatchez Louis 
Published: January 2024

AbstractIn Lar National Park (Caspian Sea basin, Iran), the Caspian trout (Salmo caspius) population faces different threats, including introduced fish species. Due to the harsh environmental conditions and limited accessibility, monitoring of fish species via conventional approaches proves difficult. Hence, environmental DNA metabarcoding may prove an appropriate tool for monitoring fishes within the park. Environmental DNA samples from eight stream sites in the National Park were sequenced via metabarcoding of the 12S rRNA gene, and the species identified via eDNA metabarcoding were compared to the results of electrofishing performed at the same localities on the same day. No significant difference in the number of Caspian Sea trout DNA sequence reads was detected among the collection sites (p > 0.05). The highest number of reads was detected in Dalichay Stream, but the highest population density determined via electrofishing was in Siahpalas Stream. The discrepancy between the eDNA read count and trout population density, as well as the limited sampling scheme within this study, limit our ability to provide a robust conclusion about the application of environmental DNA metabarcoding for assessment of fish density in Lar National Park. Environmental DNA metabarcoding detected more species than electrofishing, but no significant differences in the composition of the local fish community were observed. Introduced fish species were all observed or detected in Siahpalas Stream, which is characterized by high water temperature, muddy substrate, and lower flow rate. A significant effect of flow rate and total dissolved solids on the presence of introduced fish species (p = 0.02) and of flow rate alone on relative abundance of introduced fish species (p = 0.03) was detected. To standardize the application of eDNA metabarcoding as a biodiversity assessment tool in Lar National Park, future studies should characterize the parameters that affect eDNA persistence and detectability in the system.
Hafnium coordination vitrimer based on carboxylate exchange: synthesis, properties, and mechanistic investigations on the [Hf6O4(OH)4(O2CMe)12]2 model compound
Authors: Murali Meenu , Berne Dimitri , Daran Jean‐Claude , Bijani Christian , Manoury Eric , Leclerc Eric , Caillol Sylvain , Ladmiral Vincent , Joly‐Duhamel Christine , Poli Rinaldo 
Published: January 2024

AbstractA hafnium‐based coordination vitrimer (Hf−CooAN‐10) has been prepared by carboxylate ligand exchange from [Hf6O4(OH)4(O2CMe)12]2 and poly‐((ethylhexyl methacylate)‐co‐(carboxyethyl acrylate)) (Mn = 14.4 kg mol−1, Đ = 2.2, 90 : 10 comonomer molar ratio), using a 10 % molar Hf loading with respect to the polymer maximum crosslinking capacity. The material shows high insoluble fraction and expected properties for a 3D network and has been reshaped three times at 50 °C under a 3‐ton pressure without significant property alteration. The Hf−CooAN‐10 thermomechanical and rheological properties are very similar to those previously reported for the analogous Zr−CooAN‐10. The associative nature of carboxylate exchange between the [Hf6O4(OH)4(O2CR)12] crosslinks and the polymer matrix free −COOH functions is suggested by parallel 1H NMR line‐broadening kinetic investigations of acetate exchange in the [Hf6O4(OH)4(O2CMe)12]2 precursor with free MeCOOH, the rate of which has a zero‐order dependence on [MeCOOH], and by DFT calculations on a [Hf(μ‐O2CMe)(O2CMe)2(OH)(H2O)]2 model. The results of these investigations, including the activation parameters for the exchange of both chelating and bridging ligands, are very similar to those of the previously investigated zirconium system and suggest partial acetate dissociation assisted by H‐bond formation with a (μ3‐OH) ligand as the rate‐determining step, followed by acid coordination and intramolecular proton transfer.
Thermal processing of pomegranate seed oils underscores their antioxidant stability and nutritional value: Comparison of pomegranate seed oil with sesame seed oil
Authors: Tavakoli Javad , Ghorbani Afsaneh , Hematian Sourki Abdollah , Ghani Askar , Zarei Jelyani Aniseh , Kowalczewski Przemysław Łukasz , Aliyeva Aynura , Mousavi Khaneghah Amin 
Published: January 2024

AbstractIn the present study, the oxidative stability and antioxidant activity of seed oils were investigated in three Iranian pomegranate cultivars, Shirin Khafr, Torsh Sabz, and Rabab, along with the sesame (Sesamum indicume L. cv Dezful) seed oil. Punicic acid was the primary fatty acid in the pomegranate seed oils, with contents ranging from 75.5 to 80.9% (w/w). The tocopherol levels in pomegranate seed oils ranged from 1439 to 2053 mg/kg, whereas the phenolics ranged from 130 to 199.3 mg/kg, respectively. Comparatively, in the seed oil of sesame “Dezful,” these substances' contents were 1053 and 79 mg/kg, respectively. Contrary to common perception, the seed oil of the three pomegranate cultivars cultivated in Iran had high oxidative stability and antioxidative activity during the 32 h of thermal processing at 170°C. The oxidation stability assayed by peroxide value, p‐anisidine value, and TOTOX index revealed that the pomegranate seed oils had a much higher resistance to the oxidation process than the sesame oil. The content of tocopherols increased during thermal processing due to the regeneration phenomenon. Tocopherols are not always free and may form a matrix with themselves or other compounds. Changes in the antioxidant activity during the thermal processing assessed by DPPH free radical scavenging power and by the FRAP test were consistent with those for the antioxidants. Therefore, these oils can be added to other edible oils as a natural antioxidant to improve their oxidative stability.
Ascorbic acid and its transporterSVCT2, affect radial glia cells differentiation in postnatal stages
Authors: Saldivia Natalia , Salazar Katterine , Cifuentes Manuel , Espinoza Francisca , Harrison Fiona E. , Nualart Francisco 
Published: January 2024

AbstractRadial glia (RG) cells generate neurons and glial cells that make up the cerebral cortex. Both in rodents and humans, these stem cells remain for a specific time after birth, named late radial glia (lRG). The knowledge of lRG and molecules that may be involved in their differentiation is based on very limited data. We analyzed whether ascorbic acid (AA) and its transporter SVCT2, are involved in lRG cells differentiation. We demonstrated that lRG cells are highly present between the first and fourth postnatal days. Anatomical characterization of lRG cells, revealed that lRG cells maintained their bipolar morphology and stem‐like character. When lRG cells were labeled with adenovirus‐eGFP at 1 postnatal day, we detected that some cells display an obvious migratory neuronal phenotype, suggesting that lRG cells continue generating neurons postnatally. Moreover, we demonstrated that SVCT2 was apically polarized in lRG cells. In vitro studies using the transgenic mice SVCT2+/−and SVCT2tg(SVCT2‐overexpressing mouse), showed that decreased SVCT2 levels led to accelerated differentiation into astrocytes, whereas both AA treatment and elevated SVCT2 expression maintain the lRG cells in an undifferentiated state. In vivo overexpression of SVCT2 in lRG cells generated cells with a rounded morphology that were migratory and positive for proliferation and neuronal markers. We also examined mediators that can be involved in AA/SVCT2‐modulated signaling pathways, determining that GSK3‐β through AKT, mTORC2, and PDK1 is active in brains with high levels of SVCT2/AA. Our data provide new insights into the role of AA and SVCT2 in late RG cells.
Comparison between patients with COPD and healthy subjects on spatiotemporal, moment and kinematic parameters: A quasi‐experimental study
Authors: Molouki Ali , Abedi Mohsen , Roostayi Mohammad Mohsen , Khosravi Mobina , Rezaei Mehdi 
Published: January 2024

AbstractBackground and AimsChronic obstructive respiratory diseases (COPD) not only cause damage to the respiratory system as well as the heart and blood vessels of the patient but also have a direct effect on the condition of the musculoskeletal system. The risk of falling is increasing due to dysfunction of the joints as well as aging, which occurs frequently in this population. Gait deficits are known as an important risk factor for falls. This research aimed to investigate the gait of COPD patients compared to healthy people to gain a better understanding of the reasons for falls.MethodsTwenty patients with COPD and 20 age and BMI‐matched healthy individuals were included in this study. Sixteen markers were applied to the lower body of the subjects. Spatio‐temporal, kinematic, and maximum moment parameters were measured in different phases in three lower body joints, including the hip, knee, and ankle.ResultsThe results showed that all spatio‐temporal parameters in patients were significantly lower than in healthy people. The ankle angle in the sagittal plane at initial contact was significantly difference (p = 0.03). As well as, in the frontal plane the hip angle in the mid‐stance showed a significant difference (p = 0.02). There was also a significant difference in maximum hip moment in the sagittal plane between the two groups (p = 0.01).ConclusionThe larger hip angle of the patients can be related to the balance problems in the mediolateral direction. The moment showed a significant difference in the hip joint. Since the hip muscles are directly in a synergistic relationship with the trunk muscles, it seems the performance of these muscles is likely to be seriously damaged due to respiratory diseases.
Unlocking the potential of novel RTS, S/AS01, and R21/Matrix‐M™ malaria vaccines in African nations
Authors: Oduoye Malik Olatunde , Haider Muhammad Usman , Marsool Mohammed Dheyaa Marsool , Kareem Mayowa Odunayo , Adedayo Adenike Ebunoluwa , Abdulkarim Abdulkarim Surajo , Adegoke Abdullahi Adeyemi , Kaushik Ikshwaki , Irfan Hamza , Yusuf Hassan Abdullahi , Shah Hussain Haider , Karim Karim Arif 
Published: January 2024

AbstractIntroductionMass malaria vaccination, rather than vaccinating only children below age 5, has been proven to have the potential to reduce morbidity and mortality among those vaccinated, both young and old. Addressing vaccine scepticism and misinformation is crucial in African nations to build public trust in malaria prevention. Therefore, including a wider range of demographics in vaccine trials is necessary for equitable representation and achieving herd immunity against malaria.AimThis present article aims to identify some of the obstacles that impede malaria vaccination usage and acceptability in African Nations in combating malaria in the region as it continues to pose a significant global public health problem.MethodologyA literature search was done on the Malaria vaccine between 2000 and 2023. Past and present articles/studies on this topic were consulted on PubMed, Google Scholar, Scopus and Web of Science using the following keywords; “Malaria,” “Vaccines,” “African Nations,” “Obstacles, Strategies,” and “Public Health.”ResultsThe recently approved RTS, S/AS01, and R21/Matrix‐M™ Malaria vaccines have the potential to prevent numerous deaths and cases of Malaria in Africa. These vaccines Malaria vaccines are cost‐effective in African areas with moderate to high plasmodium falciparum and can be delivered through routine immunization.ConclusionTo combat malaria effectively in African Nations, African leaders need to set up a comprehensive approach that involves; prevention, healthcare access, implementation research strategies towards adoption and acceptance of malaria vaccines in Africa as well as community engagement with the religious leaders, the market women, community heads, schools, as well as students’ union towards the willingness and acceptability of the malaria vaccines among the African populations.
Recent advances and opportunities in MXene‐based liquid crystals
Authors: Usman Ken Aldren S. , Zhang Jizhen , Marquez Kevinilo P. , Judicpa Mia Angela N. , Lynch Peter A. , Bedford Annabelle , Anasori Babak , Razal Joselito M. 
Published: January 2024

AbstractThe recent progress on the liquid crystalline (LC) dispersion of two‐dimensional (2D) transition metal carbides (MXenes) has propelled this unique nanomaterial into a realm of high‐performance architectures, such as films and fibers. Additionally, compared to architectures made from typical non‐LC dispersions, those derived from LC MXene possess tunable ion transport routes and enhanced conductivity and physical properties, demonstrating great potential for a wide range of applications, such as electronic displays, smart glasses, and thermal camouflage devices. This review provides an overview of the progress achieved in the production and processing of LC MXenes, including critical discussions on satisfying the required conditions for LC formation. It also highlights how acquiring LC MXenes has broadened the current solution‐based manufacturing paradigm of MXene‐based architectures, resulting in unprecedented performances in their conventional applications (e.g., energy storage and strain sensing) and in their emerging uses (e.g., tribology). Opportunities for innovation and foreseen challenges are also discussed, offering future research directions on how to further benefit from the exciting potential of LC MXenes with the aim of promoting their widespread use in designing and manufacturing advanced materials and applications.image
High‐resolution phylogeographical surveillance of Hantaan orthohantavirus using rapid amplicon‐based Flongle sequencing, Republic of Korea
Authors: Kim Jongwoo , Park Kyungmin , Kim Kijin , Noh Juyoung , Kim Seong‐Gyu , Yang Eunyoung , Cho Hee‐Kyung , Lee Seung‐Ho , No Jin Sun , Lee Geum‐Young , Lee Daesang , Song Dong‐Hyun , Gu Se Hun , Park Man‐Seong , Cho Nam‐Hyuk , Jeong Seong Tae , Kim Won‐Keun , Song Jin‐Won 
Published: January 2024

AbstractOrthohantaviruses, etiological agents of hemorrhagic fever with renal syndrome (HFRS) and hantavirus cardiopulmonary syndrome, pose a critical public health threat worldwide. Hantaan orthohantavirus (HTNV) outbreaks are particularly endemic in Gyeonggi Province in northern area of the Republic of Korea (ROK). Small mammals were collected from three regions in the Gyeonggi Province during 2017 and 2018. Serological and molecular prevalence of HTNV was 25/201 (12.4%) and 10/25 (40%), respectively. A novel nanopore‐based diagnostic assay using a cost‐efficient Flongle chip was developed to rapidly and sensitively detect HTNV infection in rodent specimens within 3 h. A rapid phylogeographical surveillance of HTNV at high‐resolution phylogeny was established using the amplicon‐based Flongle sequencing. In total, seven whole‐genome sequences of HTNV were newly obtained from wild rodents collected in Paju‐si (Gaekhyeon‐ri) and Yeoncheon‐gun (Hyeonga‐ri and Wangnim‐ri), Gyeonggi Province. Phylogenetic analyses revealed well‐supported evolutionary divergence and genetic diversity, enhancing the resolution of the phylogeographic map of orthohantaviruses in the ROK. Incongruences in phylogenetic patterns were identified among HTNV tripartite genomes, suggesting differential evolution for each segment. These findings provide crucial insights into on‐site diagnostics, genome‐based surveillance, and the evolutionary dynamics of orthohantaviruses to mitigate hantaviral outbreaks in HFRS‐endemic areas in the ROK.
Serum oxidative biomarkers associated with genital HPV infection and cervical lesions in women
Authors: Lin Hui‐Yi , Zhu Xiaodan , Mazumder Harun Or Rashid , Ronis Martin , Pedersen Kim Brint , Hagensee Michael 
Published: January 2024

AbstractHuman papillomavirus (HPV) infection is a major cause of cervical cancer. Studies showed HPV carcinogenesis may be induced by oxidative stress affecting the host immune system. The objective of this study is to evaluate levels of four circulating oxidative stress biomarkers associated with the HPV infection, persistence, and cervical lesion status in women. The three serum biomarkers measuring oxidative damage to biomolecules (8‐oxodG, 8‐oxo‐7,8‐dihydro‐2′‐deoxyguanosine [8‐oxodG] for DNA, 4‐hydroxy‐2‐nonenal [4‐HNE] for lipid, and protein carbonyl [PC] for protein) and one antioxidant (glutathione, GSH) collected from 38 women were evaluated. The PC levels were significantly higher for women with oncogenic HPV infection (p = 0.047) and persistence (p = 0.053) based on the unadjusted linear model. In particular, women with ≥3 oncogenic HPV types had a higher PC level than those without HPV infection (p = 0.041). Women with low‐grade squamous intraepithelial lesions showed an elevated PC (p = 0.058). These trends remained similar after adjusting for age. The GSH levels were lower for women infected with ≥3 oncogenic HPV types based on age‐adjusted results (p = 0.061). This study supported that serum PC was associated with HPV infection, persistence, and cervical lesions, so it can potentially be used to monitor HPV carcinogenesis. Further large‐scale studies will be needed to confirm these findings.
Paving new roads toward the advancement of broad‐spectrum antiviral agents
Authors: Du Ruikun , Achi Jazmin G. , Cui Qinghua , Rong Lijun 
Published: January 2024

AbstractBroad‐spectrum antivirals (BSAs) have the advantageous property of being effective against a wide range of viruses with a single drug, offering a promising therapeutic solution for the largely unmet need in treating both existing and emerging viral infections. In this review, we summarize the current strategies for the development of novel BSAs, focusing on either targeting the commonalities during the replication of multiple viruses or the systemic immunity of humans. In comparison to BSAs that target viral replication, these immuno‐modulatory agents possess an expanded spectrum of antiviral activity. However, antiviral immunity is a double‐edged sword, and maintaining immune homeostasis ultimately dictates the health status of hosts during viral infections. Therefore, establishing an ideal goal for immuno‐modulation in antiviral interventions is crucial. Herein we propose a bionic approach for immuno‐modulation inspired by mimicking bats, which possess a more robust immune system for combating viral invasions, compared to humans. In addition, we discuss an empirical approach to treat diverse viral infections using traditional Chinese medicines (TCMs), mainly through bidirectional immuno‐modulation to restore the disrupted homeostasis. Advancing our understanding of both the immune system of bats and the mechanisms underlying antiviral TCMs will significantly contribute to the future development of novel BSAs.
Consensus on the definition and criteria for failure of surgical treatment in bacterial arthritis of a native joint: An international Delphi study
Authors: Walinga Alex B. , Janssen Stein J. , Kievit Arthur J. ,   The International Panel of Clinical Experts, de Borgie Corianne A. J. M. , Kerkhoffs Gino M. M. J. 
Published: January 2024

AbstractPurposeThe literature presents a wide range of success rates for a single surgical intervention of bacterial‐septic‐arthritis, and there is a lack of clear criteria for identifying treatment failure and making decisions about reintervention. This Delphi study aims to establish a consensus among an international panel of experts regarding the definition of treatment failure and the criteria for reintervention in case of bacterial arthritis.MethodsThe conducting and reporting Delphi studies (CREDES) criteria were used. Data from a systematic review was provided as the basis for the study. A list of 100 potential experts were identified. The study was designed and conducted as follows: (I) identification and invitation of an expert panel, (II) informing the participating expert panel on the research question and subject, and (III) conducting two or three Delphi rounds to reach consensus on explicit research items. Potential criteria were rated on a five‐point Likert scale.ResultsSixty orthopaedic experts from nine countries participated in this Delphi study, with 55 completing all three rounds. The mean experience as an orthopaedic surgeon was 15 years (SD ± 9). Strong (96%) consensus was reached on the definition of treatment failure: the persistence of physical signs of arthritis (e.g., pain and swelling) and/or systemic inflammation (e.g., fever and no improvement in CRP) despite surgical and antibiotic treatment. Furthermore, consensus (>80%) was reached on six criteria influencing the decision for reintervention; pain (81%), sepsis (98%), fever (88%), serum CRP (93%), blood culture (82%), and synovial fluid culture (84%).ConclusionThe definition of treatment failure for bacterial arthritis after a single surgical intervention was established through a three‐round Delphi study. Additionally, consensus was reached on six criteria that are helpful for determining the need for reintervention. This definition and these criteria may help in the development of clinical guidelines, and will empower physicians to make more precise and consistent decisions regarding reintervention for patients, ultimately aiming to reduce over‐ and undertreatment and improve patient outcomes.Level of EvidenceLevel V.