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Molecular rotor based on an oxidized resorcinarene

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Organic Chemistry Frontiers 2022年第1期9卷 39-50页

作者： Daniel T.Payne Jan Labuta Zdeněk Futera Václav Březina Lenka Hanyková Mandeep K.Chahal jonathan P.Hill International Center for Materials Nanoarchitectonics National Institute for Materials ScienceNamiki 1-1TsukubaIbaraki 305-0044Japan bInternational Center for Young Scientists National Institute for Materials ScienceNamiki 1-1TsukubaIbaraki 305-0044Japan Institute of Physics Faculty of ScienceUniversity of South BohemiaBranišovská1760ČeskéBudějovice 37005Czech Republic Faculty of Mathematics and Physics Charles UniversityV Holešovičkách 218000 Prague 8Czech Republic

Molecular rotors are an important class of dynamic molecules which have been studied not only for their possible uses as components of molecular machines but also because of potential applications as probes of local viscosity in biological media,especially self-assembled *** the former,factors affecting rotational motility are critical while for the latter the rotor activity must be complexed with an output signal(often fluorescence)for reporting of local *** single stator-double rotor activity of an oxidized resorcinarene(fuchsonarene)macrocycle containing unsaturated hemiquinonoid groups at its meso positions was *** contain two hemiquinonoid substituents at diagonally-opposed meso-positions with two electron rich phenol groups at the remaining meso-positions between the hemiquinonoid *** meso-substituents are in proximity at one side of the resorcinarene macrocycle(so-called rccc-type isomer)with rotational activity of the phenol *** rates of the phenol moieties can be controlled by varying temperature,solvent polarity and acidity of the medium of study with rotation being thermally activated in neutral and acidic media and tunable in the range from 2 s^(−1) to 20000 s^(−1).experimental and computational data indicate that rotation of the mobile phenol meso-substituents is remotely affected by interactions with acidic solvents at the carbonyl CvO groups of macrocyclic acetyloxy groups,which occurs with the emergence of a lower energy electronic absorption band whose intensity is correlated with both the acidity of the medium and the rotation rate of the phenol ***-dependent DFT calculations suggest that the low energy band is due to a molecular conformational adjustment affecting electronic conjugation caused by strong interaction of macrocyclic acetyloxy carbonyl groups with the acid *** work presents a molecular mechanical model for estimating solution acidity a

关键词： substituent rotation oxidized

Camera traps reveal the natural corridors used by mammalian species in eastern Mexico

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ecological Processes 2022年第1期11卷 711-722页

作者： jonathan O.Huerta‑Rodríguez Octavio C.Rosas‑Rosas Lauro López‑Mata JoséL.Alcántara‑Carbajal Luis A.Tarango‑Arámbula Programa de Recursos Genéticos y Productividad‑Ganadería Colegio de Post‑graduadosCampus MontecilloTexcocoMexico Programa de Innovación en Manejo de Recursos Naturales Colegio de PostgraduadosCampus San Luis PotosíSan Luis PotosíMexico Programa de Dinámica y Conservación de Bosques y Selvas Macroecología y BiodiversidadColegio de PostgraduadosCampus MontecilloTexcocoMexico

Background:Habitat loss and fragmentation in the Sierra Madre Oriental(SMO)ecological corridor have negative impacts on the movement and distribution of mammalian species that are of great ecological and evolutionary *** of the SMO ecological corridor that is located in the state of Hidalgo is less studied despite being a potential dispersal route for *** objectives of this study were to evaluate the presence and activity of terrestrial mammals in the riparian and non‑riparian zones of ***:Camera traps detected 15 mammalian species(i.e.,14 native and 1 domestic)in the non‑riparian zone,and 12 mammalian species in the riparian zone(i.e.,10 wild and 2 domestic).The riparian corridor was mainly used by opportunistic medium‑sized carnivores,while large carnivores and their potential prey were more frequent in the non‑riparian ***:Our findings suggest terrestrial mammals avoid the use of natural corridors due to the presence of domestic dogs,cattle and humans and look for new dispersal routes to move through their habitat and find the resources they need to *** though some species can use disturbed corridors to move and find resources,they will change their activity patterns to avoid contact with humans and potential threats like *** is,therefore,crucial to identify not one,but several corridors that must be preserved to improve the connectivity of terrestrial mammals in disturbed landscapes.

关键词： Activity Jaguar Cattle Detectability Dog Herbivore Disturbance Prey Relative abundance

epidemiology of pelvic and acetabular fractures across 12-mo at a level-1 trauma centre

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World Journal of Orthopedics 2022年第8期13卷 744-752页

作者： Rory Cuthbert Samuel Walters David Ferguson edward Karam jonathan Ward Homa Arshad Paul Culpan Peter Bates Department of Trauma and Orthopaedic Surgery Royal London HospitalBarts HealthLondon E11BBUnited Kingdom

BACKGROUND Despite motor-vehicle safety advancements and increasingly rigorous workplace safety regulations,trauma/suicide remains the leading cause of death under the age of 45 in the United *** promote centralisation of care and optimisation of major trauma outcomes,in 2012 the National Health Service introduced the Trauma Network *** our knowledge,this is the first study to analyse the epidemiology of pelvic and acetabular trauma over a one-year period at a level-1 trauma centre in the United Kingdom,since nationwide introduction of the Trauma Network *** To characterize the epidemiology of high-energy pelvic and acetabular fractures over a one-year period at a level-1 trauma centre,and explore both resources required to care for these patients and opportunities for future research and injury prevention *** 227 consecutive patients at a level-1 trauma centre with pelvic and acetabular fractures were analysed between December 2017-December *** patients(ears)and fragility fractures were excluded,leaving 175 patients for inclusion in the *** analysis was performed using Fisher’s exact test for categorical *** 72%of pelvic and acetabular fractures occurred in male patients at a median age of 45 years.15%were the result of a suicide attempt.48%of patients required pelvic or acetabular surgery,with 38%undergoing further surgery for additional orthopaedic injuries.43%of patients were admitted to intensive *** median inpatient stay was 13 days,and the 30-day mortality was 5%.Pelvic ring trauma was more commonly associated with abdominal injury(P=0.01)and spine fractures(Petabular *** shear pelvic ring fractures were associated with falls(P=0.03)while lateral compression fractures were associated with road traffic accidents(P=0.01).CONCLUSION High energy pelvic and acetabular fractures are associated with concomitant orthopaedic fractures(most commonly spine

关键词： Pelvis Acetabulum Orthopedics Multiple trauma Trauma centers

enhancing Accumulation and Penetration efficiency of Next-Generation Antibiotics to Mitigate Antibiotic Resistance in Pseudomonas aeruginosa PAO1

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Journal of Biomedical Science and engineering 2023年第8期16卷 107-120页

作者： Godspower Oghenemaroh Sebe Supreme O. Oghenerhoro Ogbole e. jonathan ebuka Victor Anyaogu Adeyemo David Adebowale Raymond Chidozie Ntomchukwu Department of Chemical Chemistry and Biomedical Engineering University of New Haven West Haven USA Chemistry and Biochemistry University of Toledo Toledo USA Department of Cell and Molecular Biology University of New Haven West Haven USA Chukwuemeka Odumegwu Ojukwu University Uli Nigeria

This study explores the efficacy of advanced antibiotic compounds against P. aeruginosa, focusing on Antibiotic B, an enhanced derivative of Ceftriaxone. The study measured the intracellular uptake of Antibiotic B and introduced a novel adjuvant, Influximax, which augmented its antibacterial activity. Results showed a diminished potential for resistance emergence with Antibiotic B, particularly when used in combination with Influximax. The study suggests that optimizing antibiotic delivery into bacterial cells and leveraging syner-gistic adjuvant combinations can enhance drug resistance combat. .

关键词： Pseudomonas aeruginosa PAO1 Antibiotic Resistance Next-Generation Antibiotics Adjuvant Synergy Intracellular Accumulation Penetration Rates Minimum Inhibitory Concentration (MIC) Resistance Tra-jectory Fluorescence Quantification

Health Impacts and Mechanisms of Per- and Polyfluoroalkyl Substances (PFAS) from epidemiological to Toxicological

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Journal of Biosciences and Medicines 2023年第12期11卷 218-240页

作者： Godspower Oghenemaroh Sebe ebuka Victor Anyaogu Adeyemo David Adebowale Raymond Chidozie Ntomchukwu Supreme O. Oghenerhoro Ogbole e. jonathan Department of Chemical Chemistry and Biomedical Engineering University of New Haven West Haven USA Department of Cell and Molecular Biology University of New Haven West Haven USA Department of Chemistry and Biochemistry University of Toledo Toledo USA Department of Chemical engineering Chukwuemeka Odumegwu Ojukwu University Uli Nigeria

This research provides a comprehensive analysis of the health impacts of Per- and Polyfluoroalkyl Substances (PFAS) through an integration of epidemiological and toxicological studies. The study identifies significant correlations between PFAS exposure and adverse health outcomes, including thyroid dysfunction, elevated cholesterol levels, and increased risk of specific cancers. Utilizing a mixed-methods approach, the research combines a systematic review and meta-analysis of recent literature with in vitro and in vivo toxicological experiments. The epidemiological analysis reveals increased risks of thyroid dysfunction, cholesterol elevation, and certain cancers among PFAS-exposed individuals. Toxicological findings further corroborate these results, showing dose-dependent cytotoxic effects in human cell lines and endocrine disruption in rodent models. The study emphasizes the importance of regulatory measures to mitigate PFAS exposure and the urgent need for more comprehensive research into their long-term effects. The integration of epidemiological and toxicological data underscores the significant health risks posed by PFAS, highlighting the necessity of immediate action to limit exposure and develop safer alternatives.

关键词： PFAS Public Health epidemiology Toxicology endocrine Disruption Carcinogenicity environmental Policy Chemical

evaluating metallic artefact of biodegradable magnesium-based implants in magnetic resonance imaging

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Bioactive Materials 2022年第9期7卷 382-391页

作者： jonathan espiritu Mostafa Berangi Christina Yiannakou eduarda Silva Roberto Francischello Andre Kuehne Thoralf Niendorf Soren Konneker Regine Willumeit-Romer Jan-Marten Seitz Syntellix AG HannoverGermany MRI.TOOLS GmbH BerlinGermany Charit´e-Universitatsmedizin Berlin Corporate Member of Freie Universitat Berlin and Humboldt Universitat zu BerlinBerlinGermany Berlin Ultrahigh Field Facility(B.U.F.F.) Max-Delbrueck Center for Molecular Medicine in the Helmholtz AssociationBerlinGermany Hannover Medical School HannoverGermany Institute of Clinical Physiology National Research CouncilPisaItaly Chemistry and Industrial Chemistry Department Universita di PisaVia Moruzzi 13PisaItaly Fondazione Toscana Gabriele Monasterio Via Moruzzi 1PisaItaly Institute for Materials Research Helmholtz Zentrum HereonGeesthachtGermany

Magnesium(Mg)implants have shown to cause image artefacts or distortions in magnetic resonance imaging(MRI).Yet,there is a lack of information on how the degradation of Mg-based implants influences the image quality of MRI *** this study,Mg-based implants are analysed in vitro,ex vivo,and in the clinical setting for various magnetic field strengths with the aim to quantify metallic artefact *** vitro corroded Mg-based screws and a titanium(Ti)equivalent were imaged according to the ASTM ***-based and Ti pins were also implanted into rat femurs for different time points and scanned to provide insights on the influence of soft and hard tissue on metallic ***,MRI data of patients with scaphoid fractures treated with Ce-approved Mg-based compression screws(MAGNeZIX®)were analysed at various time points *** artefact production of the Mg-based material decreased as implant material degraded in all *** worst-case imaging scenario was determined to be when the imaging plane was selected to be perpendicular to the implant ***,the Mg-based implant outperformed the Ti equivalent in all experiments by producing lower metallic artefact(pestigation demonstrates that Mg-based implants generate significantly lower metallic distortion in MRI when compared to *** positive findings suggest and support further research into the application of Mg-based implants including post-operative care facilitated by MRI monitoring of degradation kinetics and bone/tissue healing processes.

关键词： Magnetic resonance imaging Magnesium Biodegradable implants Medical imaging Translational medicine

Machine learning accelerated carbon neutrality research using big data-from predictive models to interatomic potentials

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Science China(Technological Sciences) 2022年第10期65卷 2274-2296页

作者： WU LingJun XU ZhenMing WANG ZiXuan CHeN ZiJian HUANG ZhiChao PeNG Chao PeI XiangDong LI XiangGuo MAILOA jonathan P HSIeH Chang-Yu WU Tao YU Xue-Feng ZHAO HaiTao Materials Interfaces Center Shenzhen Institute of Advanced TechnologyChinese Academy of SciencesShenzhen 518055China College of Materials Science and Technology Nanjing University of Aeronautics and AstronauticsNanjing 210016China Multiscale Crystal Materials Research Center Shenzhen Institute of Advanced TechnologyChinese Academy of SciencesShenzhen 518055China College of Computer National University of Defense TechnologyChangsha 410073China School of Materials Shenzhen Campus of Sun Yat-sen UniversityShenzhen 518107China Quantum Laboratory TencentShenzhen 518057China China Beacons Institute The University of Nottingham Ningbo ChinaNingbo 315100China

Carbon neutrality has been proposed as a solution for the current severe energy and climate crisis caused by the overuse of fossil fuels, and machine learning(ML) has exhibited excellent performance in accelerating related research owing to its powerful capacity for big data processing. This review presents a detailed overview of ML accelerated carbon neutrality research with a focus on energy management, screening of novel energy materials, and ML interatomic potentials(MLIPs), with illustrations of two selected MLIP algorithms: moment tensor potential(MTP) and neural equivariant interatomic potential(NequIP). We conclude by outlining the important role of ML in accelerating the achievement of carbon neutrality from global-scale energy management, unprecedented screening of advanced energy materials in massive chemical space, to the revolution of atomicscale simulations of MLIPs, which has the bright prospect of applications.

关键词： carbon neutrality machine learning big data molecular dynamics interatomic potentials

Soil microbial biomass and population in response to seasonal variation and age in Gmelina arborea plantations in south-western Nigeria

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Journal of Forestry Research 2012年第2期23卷 253-260页

作者： jonathan C. Onyekwelu Department of Forestry and Wood Technology Federal University of Technology Akure P.M.B. 704 Akure Nigeria

We investigated the effects of plantation development, seasons, and soil depth on soil microbial indices in Gmelina arborea plantations in south-western Nigeria. Soil samples were obtained from the soil depths of 0-15 and 15-30 cm from plantations of six different ages during the rainy season, dry seasons, and their transitions. We used plate count and fumigation-extraction methods to determine microbe population and microbial biomass carbon （MB-C） and nitrogen （MB-N）, respectively. Plantation age did not affect microbial indices, implying a non-significant effect of plantation development on microbial communities. It could also imply that soil microbial indices had already stabilized in the sampled plantations. Seasonal variation and soil depth had significant effects on microbial indices. At 0-15 cm soil depth, mean MB-C increased from 50.74 μg·g^-1 during the peak of the dry season （i.e. March） to 99.58μg·g-1 during the peak of the rainy season （i.e. September）, while it increased from 36.22μg·.g^-1 to 75.31μg·.g^-1 at 15-30 cm soil depth between the same seasonal periods. Bacteria populations and MB-N showed similar increasing trends. Correlations between MB-C, MB-N, microbe populations, and rainfall were positive and linear. Significantly higher microbial activities took place in the plantations during the rainy season, increased with soil wetness, and decreased at greater soil depth.

关键词： Gmelina arborea plantation development seasonal variation microbe population microbial biomass sustainability Nigeria

Oral eplerenone for the management of chronic central serous chorioretinopathy

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International Journal of Ophthalmology(english edition) 2015年第2期8卷 310-314页

作者： Rishi P Singh jonathan e Sears Rumneek Bedi Andrew P Schachat Justis P ehlers Peter K Kaiser Cole eye Institute 9500 Euclid Avenue i-32 Cleveland Clinic

AIM: To examine eplerenone(Inspra, Pfizer), a mineralocorticoid receptor antagonist, as a treatment option for chronic central serous chorioretinopathy(CSCR).MeTHODS: A retrospective consecutive case series was conducted for patients receiving oral eplerenone for chronic CSCR. At baseline and each follow-up visit,spectral domain optical coherence tomography(SD-OCT)imaging was performed, including manual measurements of the height and diameter size of subretinal fluid. The primary outcome measure was the reduction in subretinal fluid following initiation of ***: A total of 17 eyes of 13 patients treated with25 and 50 mg of oral eplerenone per day were *** fluid(SRF) decreased over time following eplerenone therapy(P = 0.007 and P =0.002, diameter and height respectively). Maximum SRF height decreased from a mean of 131.5 μm at baseline to 15.3 μm at day181+. SRF diameter decreased from an average of 2174.4μm at baseline to 46.9 μm at day 181 +. Log MAR visual acuity improved from 0.42(Snellen equivalent: 20/53) at baseline to 0.29(Snellen equivalent: 20/39) at day 181 +(P = 0.024). Central subfield thickness(CST) decreased from 339.5 μm at baseline to 270.3 μm at day 181+(P = 0.029).CONCLUSION: eplerenone therapy resulted in significant anatomic and visual improvements in eyes with chronic CSCR.

关键词： central serous chorioretinopathy central serous retinopathy eplerenone subretinal fluid