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Expanding the Boundaries of the Chemical Space of DNA Methyltransferase 1 Modulators

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Computational Molecular Bioscience 2024年第1期14卷 1-16页

作者： Massyel S. Martínez-Cortés Diana l. prado-Romero josé l. Medina-Franco DIFACQUIM Research Group Department of Pharmacy School of Chemistry Universidad Nacional Autónoma de México Avenida Universidad 3000 Mexico City México

DNA methyltransferase 1 (DNMT1), one of the main epigenetic targets, is involved in the duplication of the DNA methylation pattern during replication, and it is essential for proper mammalian development. Small molecule DNMT1 modulators are attractive for biochemical epigenetic studies and have the potential to become drugs. So far, more than five hundred small molecules have been reported as DNMT1 inhibitors. However, only a limited number of DNMT1 activators have been disclosed because, at least in part, DNMT1 activators are typically regarded as negative data in virtual screening campaigns or optimization projects. This manuscript aims to report the chemical structures and biological activity of small molecules that increase the enzymatic activity of DNMT1. Results of the biochemical experimental assays are discussed. It was found that small molecule activators have a large variety of chemical scaffolds but share pharmacophore features. Visual analysis of the chemical space and multiverse based on molecular fingertips supported that activators are structurally diverse. This is the first report of eight small molecules that increase the enzymatic activity of DNMT1 by more than 400% in an enzymatic-based assay. The outcome warrants further investigation of the epigenetic activity of the compounds in a counter-screen assay, e.g., cell-based and in vivo context.

关键词： Chemical Multiverse Chemoinformatics Epigenetics Pharmacophore Hypothesis Small Molecules

Effect of a cardiac telerehabilitation program during COVID-19 associated social isolation

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Sports Medicine and Health Science 2024年第3期6卷 273-278页

作者： Jo~ao Paulo prado Giovane Galdino Institute of Motricity Sciences Federal University of AlfenasAlfenasMinas GeraisBrazil

This study aimed to compare the impact of a cardiac telerehabilitation(CTR)protocol aimed at patients with cardiovascular diseases(CVDs)during the period of coronavirus disease 2019(COVID-19)associated with social *** retrospective cohort study included 58 participants diagnosed with stable cardiovascular diseases(CVDs),which were divided into three groups:conventional cardiac rehabilitation(CCR)group(n?20),composed of patients undergoing conventional cardiac rehabilitation;cardiac telerehabilitation(CTR)group(n?18),composed of patients undergoing cardiac telerehabilitation and control group(n?20),composed of patients admitted for cardiac rehabilitation who had not started training *** results showed that body mass index was reduced(p?0.019)and quality of life was improved(e.g.,limitations due to physical aspects[p?0.021),vitality[p?0.045]and limitations due to emotional aspects[p?0.024])by CCR compared to *** outcomes were not improved by CTR(p>0.05).However,this strategy prevented clinical deterioration in the investigated *** CCR achieved a superior effect on clinical improvement and quality of life,CTR was relevant to stabilize the blood pressure and quality of life of patients with cardiovascular diseases during the period of COVID-19-associated social isolation.

关键词： COVID-19 Cardiac telerehabilitation Quality-of-life

Wear protection assessment of ultralow viscosity lubricants in high-power-density engines:A novel wear prediction algorithm

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Friction 2024年第8期12卷 1785-1800页

作者： Javier BlANCO-RODRÍGUEZ Jacobo PORTEIRO joséA.lÓPEZ-CAMPOS MartíCORTADA-GARCÍA Silvia FERNÁNDEZ-CASTEJÓN CINTECX Universidade de VigoLagoas-Marcosende s/nVigo 36310Spain Repsol SA MadridSpain

Durability and reliability have been studied for decades through intensive trial-error ***,there are numerous fields of application where the costs associated with this approach are not *** lubricated machines with severe dynamic loads,such as high-power-density engines,simulation tools offer clear advantages over intensive *** and multiple scenarios can be cost-effectively simulated to assess different lubricants and engine *** work presented here details the study of wear based on a validated elastohydrodynamic(EHD)simulation model of the connecting rod journal *** model accounts for elastic deformation through a connecting rod finite element model(FEM).In addition,multiple lubricant rheological and tribological dependences,determined by specific experimental tests,are applied in the model through their interaction with the simulation ***,a novel wear algorithm is proposed to predict wear depth over time evolution along a proposed wear cycle based on the typical working ranges of high-performance engines.A final assessment is presented to compare 4 different ultralow-viscosity lubricants in their protective performance under severe *** results show the evolution of the wear load and wear depth over the wear *** evaluation is key to describing a lubricant selection procedure for high-power-density engines.

关键词： wear modelling finite element modelling mixed lubrication elastohydrodynamic(EHD) internal combustion engines bearings

Presynaptic endoplasmic reticulum architecture and hereditary spastic paraplegia

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Neural Regeneration Research 2024年第3期19卷 485-486页

作者： Juan joséPérez-Moreno Instituto de Biomedicina de Sevilla(IBiS) Hospital Universitario Virgen Del Rocío/CSIC/Universidad de Sevillaand Departamento de Biología CelularFacultad de BiologíaUniversidad de SevillaSevilleSpain

Hereditary spastic paraplegia(HSP)is a clinically and genetically heterogeneous neurodegenerative disorder,characterized primarily by progressive spasticity and weakness in the lower *** ients can also experience peripheral neuropathy,cognitive impairment,and other neurological *** date,more than 80 genes have been implicated in HSP,encompassing various cellular components,although mutations in genes encoding endoplasmic reticulum(ER)-shaping proteins are the most prevalent(Parodi et al.,2017).ER-shaping proteins are generally known for regulating the tubulation and curvation of the ER,but most of them show additional functions,including fusion of ER tubules,microtubule-severing,ER autophagy,lipid droplet synthesis,contact sites with other organelles(Öztürk et al.,2020).This highlights the complexity of studying the role of these proteins and the link between ER function and HSP.

关键词： reticulum endoplasmic

Fast synthesis of gold nanoparticles by cold atmospheric pressure plasma jet in the presence of Au^(+) ions and a capping agent

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Plasma Science and Technology 2024年第7期26卷 108-115页

作者： Tatiana HABIB josé Mauricio A.CAIUT Bruno CAIllIER laboratoire Diagnostics des Plasmas Hors Equilibre(DPHE) Universitéde ToulouseINU ChampollionAlbi 81000France Department of Chemistry The Nanomaterials and Luminescent Systems GroupFaculty of PhilosophyScience and Letters at Ribeirão PretoUniversity of São PauloRibeirão Preto-SP 14040-901Brazil

Homogeneous gold nanoparticles were synthesized under atmospheric pressure using a nonthermal helium plasma jet in a single-step process.A current power supply was used to generate the plasma discharge rich in diverse reactive *** species induce rapid chemical reactions responsible for the reduction of the gold salts upon contact with the liquid *** this study,spherical and monodispersed gold nanoparticles were obtained within 5 min of plasma exposure using a solution containing gold(Ⅲ)chloride hydrate(HAuCl_(4))as a precursor and polyvinylpyrrolidone(PVP)as a capping agent to inhibit *** formation of these metal nanoparticles was initially perceptible through a visible change in the sample's color,transitioning from light yellow to a red/pink *** was subsequently corroborated by UVvis spectroscopy,which revealed an optical absorption in the 520-550 nm range for Au NPs,corresponding to the surface plasmon resonance(SPR)*** investigation into the impact of various parameters,including plasma discharge duration,precursor and capping agent concentrations,was carried out to optimize conditions for the formation of well-separated,spherical gold *** light scattering(DlS)was used to measure the size of these nanoparticles,transmission electron microscopy(TEM)was used to observe their morphology and X-ray diffraction(XRD)was also employed to determine their crystallographic *** results confirm that homogeneous spherical gold nanoparticles with an average diameter of 13 nm can be easily synthesized through a rapid,straightforward,and environmentally friendly approach utilizing a helium atmospheric pressure plasma.

关键词： gold nanoparticles non-thermal plasma jet helium DBD

Capsule endoscopy and panendoscopy:A journey to the future of gastrointestinal endoscopy

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World Journal of Gastroenterology 2024年第10期30卷 1270-1279页

作者： Bruno Rosa joséCotter Department of Gastroenterology Hospital da Senhora da OliveiraGuimarães 4835-044Portugal life and Health Sciences Research Institute School of MedicineUniversity of MinhoBraga 4710-057Portugal ICVS/3B's PT Government Associate LaboratoryBraga 4710-057Portugal

In 2000,the small bowel capsule revolutionized the management of patients with small bowel ***,the technological development achieved by the new models of double-headed endoscopic capsules,as miniaturized devices to evaluate the small bowel and colon[pan-intestinal capsule endoscopy(PCE)],makes this non-invasive procedure a disruptive concept for the management of patients with digestive *** technology is expected to identify which patients will require conventional invasive endoscopic procedures(colonoscopy or balloon-assisted enteroscopy),based on the lesions detected by the capsule,i.e.,those with an indication for biopsies or endoscopic *** use of PCE in patients with inflammatory bowel diseases,namely Crohn’s disease,as well as in patients with iron deficiency anaemia and/or overt gastrointestinal(GI)bleeding,after a non-diagnostic upper endoscopy(esophagogastroduodenoscopy),enables an effective,safe and comfortable way to identify patients with relevant lesions,who should undergo subsequent invasive endoscopic *** recent development of magnetically controlled capsule endoscopy to evaluate the upper GI tract,is a further step towards the possibility of an entirely non-invasive assessment of all the segments of the digestive tract,from mouth-to-anus,meeting the expectations of the early developers of capsule endoscopy.

关键词： Non-invasive endoscopy Panendoscopy Magnetically controlled capsule endoscopy Crohn’s disease Digestive bleeding

Enhancement of the CO_(2)adsorption and hydrogenation to CH_(4)capacity of Ru–Na–Ca/γ–Al_(2)O_(3)dual function material by controlling the Ru calcination atmosphere

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Journal of Environmental Sciences 2024年第6期140卷 292-305页

作者： Alejandro Bermejo-lópez Beñat Pereda-Ayo Jon A.Onrubia-Calvo joséA.González-Marcos Juan R.González-Velasco Department of Chemical Engineering Faculty of Science and TechnologyUniversidad del País Vasco UPV/EHUBarrio Sarrienas/n48940 LeioaBizkaiaSpain

Integrated CO_(2)capture and utilization(ICCU)technology requires dual functional materials(DFMs)to carry out the process in a single reaction *** influence of the calcination atmosphere on efficiency of 4%Ru-8%Na_(2)CO_(3)-8%CaO/γ-Al_(2)O_(3)DFM is *** adsorbent precursors are first co-impregnated onto alumina and calcined in ***,Ru precursor is impregnated and four aliquotes are subjected to different calcination protocols:static air in muffle or under different mixtures(10%H_(2)/N_(2),50%H_(2)/N_(2)and N_(2))*** are characterized by XRD,N_(2)adsorption-desorption,H_(2)chemisorption,TEM,XPS,H_(2)-TPD,H_(2)-TPR,CO_(2)-TPD and *** catalytic behavior is evaluated,in cycles of CO_(2)adsorption and hydrogenation to CH_(4),and temporal evolution of reactants and products concentrations is *** calcination atmosphere influences the physicochemical properties and,ultimately,activity of *** data and catalytic performance discover the acccomodation of Ru nanoparticles disposition and basic sites is mostly influencing the catalytic *** calcined under N_(2)flow(RuNaCa-N_(2))shows the highest CH_(4)production(449μmol/g at 370℃),because a well-controlled decomposition of precursors which favors the better accomodation of adsorbent and Ru phases,maximizing the specific surface area,the Ru-basic sites interface and the participation of different basic sites in the CO_(2)methanation ***,the calcination in a N_(2)flow is revealed as the optimal calcination protocol to achieve highly efficient DFM for integrated CO_(2)adsorption and hydrogenation applications.

关键词： CO_(2)methanation Integrated CO_(2)capture and utilization(ICCU) Dual functional material(DFM) Ru calcination atmosphere

Analyzing the Wind-Dominant Electricity Market under Coexistence of Regulated and Deregulated Power Trading

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Energy Engineering 2024年第8期121卷 2093-2127页

作者： Yirui li Dongliang Xiao Haoyong Chen Weijun Cai josue Campos do prado School of Electric Power South China University of TechnologyGuangzhou510641China School of Engineering and Computer Science Washington State University VancouverVancouver98686USA School of Automation Guangdong University of TechnologyGuangzhou510006China

Currently,both regulated and deregulated power trading exist in China’s power system,which has caused imbalanced funds in the electricity *** this paper,a simulation analysis of the electricity market with wind energy resources is conducted,and the calculation methods of unbalanced funds are investigated *** detail,the calculation formulas of unbalanced funds are illustrated based on their definition,and a two-track electricity market clearing model is ***,the concept of the dual-track system is explained,and the specific calculation formulas of various types of unbalanced funds are ***,considering the renewable energy consumption,the market clearing model based on DC power flow is constructed and solved;by combining fitting methods of mid-and long-term curves,the unbalanced funds are calculated based on clearing results and formulas.

关键词： Dual-track system electricity market renewable energy unbalanced funds

Taurine as a possible therapy for immunosenescence and inflammaging

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Cellular & Molecular Immunology 2024年第1期21卷 3-5页

作者： joséM.Izquierdo Centro de Biología Molecular Severo Ochoa(CBMSO).Consejo Superior de Investigaciones Científicas Universidad Autónoma de Madrid(CSIC/UAM)C/Nicolás Cabrera 1Campus de Cantoblanco28049MadridSpain

In their recent Science article,Singh et *** taurine as an endogenously produced anti-inflammatory,anti-immunosenescence,and anti-aging *** authors also show that restoring taurine to its“youthful”levels prevents in... 详细信息

关键词： Taurine inflam