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Medicinal chemistry strategies towards the development of non-covalent SARS-CoV-2 Mpro inhibitors

Acta Pharmaceutica Sinica B 2024年第1期14卷 87-109页

作者： Letian Song Shenghua Gao Bing Ye Mianling Yang Yusen Cheng Dongwei Kang Fan Yi Jin-Peng Sun Luis Menéndez-Arias Johan Neyts Xinyong Liu Peng Zhan Department of Medicinal Chemistry Key Laboratory of Chemical Biology(Ministry of Education)School of Pharmaceutical SciencesCheeloo College of MedicineShandong UniversityJinan 250012China Shenzhen Research Institute of Shandong University Shenzhen 518057China The Key Laboratory of Infection and Immunity of Shandong Province Department of PharmacologySchool of Basic Medical SciencesShandong UniversityJinan 250012China Key Laboratory Experimental Teratology of the Ministry of Education Department of Biochemistry and Molecular BiologySchool of Basic Medical SciencesCheeloo College of MedicineShandong UniversityJinan 250012China Centro de Biologı´a Molecular“Severo Ochoa”(Consejo Superior de Investigaciones Cientı´ficas&Autonomous University of Madrid) Madrid 28049Spain KU Leuven Department of Microbiology and ImmunologyRega Institute for Medical ResearchLaboratory of Virology and ChemotherapyLeuven 3000Belgium

The main protease(M^(pro))of SARS-CoV-2 is an attractive target in anti-COVID-19 therapy for its high conservation and major role in the virus life *** covalent M^(pro)inhibitor nirmatrelvir(in combination with ritonavir,a pharmacokinetic enhancer)and the non-covalent inhibitor ensitrelvir have shown efficacy in clinical trials and have been approved for therapeutic *** antiviral drugs are needed to fight the pandemic,while non-covalent M^(pro)inhibitors could be promising alternatives due to their high selectivity and favorable *** non-covalent M^(pro)inhibitors with desirable properties have been developed based on available crystal structures of M^(pro).In this article,we describe medicinal chemistry strategies applied for the discovery and optimization of non-covalent M^(pro)inhibitors,followed by a general overview and critical analysis of the available *** viewpoints and insights into current strategies for the development of non-covalent M^(pro)inhibitors are also discussed.

关键词： COVID-19 SARS-CoV-2 Main protease Non-covalent inhibitors Medicinal chemistry strategies

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A higher-order porous thermoelastic problem with microtemperatures

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Applied Mathematics and Mechanics(English Edition) 2023年第11期44卷 1911-1926页

作者： J.R.fernández R.QUINTANILLA Department of Applied Mathematics I University of VigoETSI de Telecomunicacion Campus As Lagoas Marcosende s/nVigo 36310Spain Department of Mathematics Polytechnical University of CatalunyaTerrassa 08222BarcelonaSpain

In this paper,we study a porous thermoelastic problem with microtemperatures assuming parabolic higher order in time derivatives for the thermal *** model is derived and written as a coupled linear ***,a uniqueness result is proved by using the logarithmic convexity method in the case that we do not assume that the mechanical energy is positive ***,the existence of the solution is obtained by introducing an energy function and applying the theory of linear semigroups.

关键词： higher order thermoelasticity microtemperature logarithmic convexity method existence and uniqueness

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DNA metabarcoding reveals seasonal changes in diet composition across four arthropod-eating lizard species(Phrynosomatidae:Sceloporus)

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Integrative Zoology 2024年第3期19卷 480-495页

作者： Mauricio HERNÁndez Stephanie HEREIRA-PACHECO Antton ALBERDI Aníbal H.DÍAZ DE LA VEGA-PÉREZ Arturo ESTRADA-TORRES Sergio ANCONA Yendi E.NAVARRO-NOYA Doctorado en Ciencias Biológicas Centro Tlaxcala de Biología de la ConductaUniversidad Autónoma de TlaxcalaTlaxcalaMexico Estación Científica La Malinche Centro Tlaxcala de Biología de la ConductaUniversidad Autónoma de TlaxcalaTlaxcalaMexico Center for Evolutionary Hologenomics The Globe InstituteUniversity of CopenhagenCopenhagenDenmark Consejo Nacional de Ciencia y Tecnología-Centro Tlaxcala de Biología de la Conducta Universidad Autónoma de TlaxcalaTlaxcalaMexico Departamento de Ecología Evolutiva Instituto de EcologíaUniversidad Nacional Autónoma de MéxicoMexico CityMexico Laboratorio de Interacciones Bióticas Centro de Investigación en Ciencias BiológicasUniversidad Autónoma de TlaxcalaSan Felipe IxtacuixtlaTlaxcalaMexico

Diet composition and its ecological drivers are rarely investigated in coexisting closely related *** used a molecular approach to characterize the seasonal variation in diet composition in four spiny lizard species inhabiting a mountainous *** metabarcoding revealed that the lizards Sceloporus aeneus,***,***,and *** mostly consumed arthropods of the orders Hemiptera,Araneae,Hymenoptera,and *** terrestrial lizards *** and *** mostly predated ants and spiders,whereas the arboreal–saxicolous *** and saxicolous *** largely consumed grasshoppers and *** taxonomic and phylogenetic diversity of the prey was higher during the dry season than the rainy season,likely because reduced prey availability in the dry season forced lizards to diversify their diets to meet their nutritional *** and phylogenetic composition varied seasonally depending on the species,but only dietary composition varied with *** dietary turnover was greater in *** than in ***,suggesting site-specific seasonal variability in prey availability;no other differences among species were ***,which lives at the highest altitude in our study site,displayed interseasonal variation in diet *** differences were correlated with the species’feeding strategies and elevational distribution,which likely contributed to the coexistence of these lizard species in the studied geographic area and beyond.

关键词： arthropod-eating lizards diet breadth environmental barcoding mountainous ecosystem seasonal dietary shifts

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Optical magnetic field enhancement using ultrafast azimuthally polarized laser beams and tailored metallic nanoantennas

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Photonics Research 2024年第5期12卷 1078-1092页

作者： RODRIGO MARTIN-HERNAndez LORENZ GRUNEWALD LUIS SANCHEZ-TEJERINA LUIS PLAJA ENRIQUECONEJERO JARQUE CARLOS HERNAndez-GARCIA SEBASTIAN MAI Grupo de Investigacion en Aplicaciones del Laser y Fotonica Departamento de Fisica AplicadaUniversidad de SalamancaE-37008 SalamancaSpain Unidad de Excelencia en Luz y Materia Estructuradas(LUMES) Universidad de SalamancaE-37008 SalamancaSpain Institute of Theoretical Chemistry Faculty of ChemistryUniversity of Vienna1090 ViennaAustria Vienna Doctoral School in Chemistry(DoSChem) Faculty of ChemistryUniversity of Vienna1090 ViennaAustria Departamento de Electricidad y Electrónica Universidad de Valladolid47011 ValladolidSpain

*** *** thank Valentina Shumakova,Elizaveta Gangrskaia,Alessandra Bellissimo,Audrius Pugzlys,and Andrius Baltu?ka for fruitful discussions and computational support by the Vienna Scientific Cluster(VSC 4).The authors thankfully acknowledge the computer resources at MareNostrum and SCAYLE,and the technical support provided by Barcelona Supercomputing Center(RES-FI-2022-3-0041).R.M.-H.,L.S.-T.,L.P.,E.C.J.,and C.H.-*** funding from the European Research Council(ERC)under the European Union’s Horizon 2020 research and innovation program(Grant Agreement No.851201)and support from Ministerio de Ciencia e Innovación(PID2022-142340NB-I00,PID2019-106910GB-I00).This research was funded in whole or in part by the Austrian Science Fund(FWF)(10.55776/ZK91).For open access purposes,the author has applied a CC BY public copyright license to any author accepted manuscript version arising from this submission.

关键词： metallic polarized discussions

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A building energy models calibration methodology based on inverse modelling approach

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Building Simulation 2022年第11期15卷 1883-1898页

作者： Vicente Gutiérrez González Carlos fernández Bandera Installations construction and structuresSchool of ArchitectureUniversity of NavarraCampus UniversitarioPamplona31009NavarraSpain

Nowadays,building energy models(BEMs)are widely used,particularly in the assessment of energy consumption in buildings to address the potential savings that can be *** realisation of a dynamic energy model based on high-fidelity physics(white-box models)requires a tuning process to fit the model to reality,due to many uncertainties *** some research trends try to reduce this performance gap by modulating different types of experimental parameters such as:capacitances or *** EnergyPlus simulation software,in its latest versions,has implemented an object:HybridModel:Zone that calculates the infiltration and internal mass of buildings using an inverse modelling approach that employs only the measured indoor temperature data to invert the heat balance equation for the zone under *** main objective of this paper is to reduce the execution time and uncertainties in the development of quality energy models by generating a new calibration methodology that implements this *** uses,as a starting point,a research created by the authors of this study,which was empirically and comparatively validated against the energy models developed by the participants in Annex *** is also worth highlighting the empirical validation of the HybridModel:Zone object,since it was activated in all scenarios where its execution is possible:periods of seven days or more of free oscillation and periods in which the building is under *** findings are *** data generated with the new methodology,if compared with those produced by the baseline model,improve their resemblance to the real ones by 22.9%.While those of its predecessor did it by 15.6%.For this study,the two dwellings foreseen in Annex 58 of the IEA ECB project have been modelled and their real monitoring data have been used.

关键词： internal thermal mass energy simulation EnergyPlus inverse model Annex 58 infiltration

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Characterization of housing stock for energy retrofitting purposes in Spain

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Building Simulation 2023年第6期16卷 947-962页

作者： Juan M.González-Caballín Sánchez A.Meana-fernández J.C.Ríos-fernández A.J.Gutiérrez Trashorras Thermal Engines and Motors Area Department of EnergyUniversity of OviedoC/Wifredo Ricart s/nGijónAsturias33204Spain

Energy saving in existing buildings is of vital *** this work,the characterization of housing stock in Spain for energy retrofitting purposes has been *** regulations in force when the existing stock was constructed(1980–2007)were considered to model the envelope and thermal systems of single-family and block *** energy consumption and CO_(2) emissions were estimated for each type of dwelling and location,ranging from 44.2 to 130.6 kWh/(m^(2)·year)(13.6–32 kg CO_(2)/(m^(2)·year))for multi-family homes,and 85.5 to 213.5 kWh/(m^(2)·year)(17.1–45.2 kg CO_(2)/(m^(2)·year))for single-family homes.A global picture of the energy performance and emissions for 13 different climate zones was obtained with a total of 504 *** of the envelope allowed the reduction of consumption and emissions from 37.7%to 58%,depending on the climate *** consumption per square meter in block housing was lower than in single-family housing;nevertheless,single-family houses responded more effectively to energy improvement ***,non-renewable primary energy savings seem a better indicator of the improvement by retrofitting than the energy *** building models designed in this work may serve as a reference for subsequent research concerning energy retrofitting and energy savings of housing stock.

关键词： housing stock characterization building retrofitting representative building climate zone simulation model

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Pig Reproductive and Respiratory Syndrome Virus (PRRSV) Does Not Attach to Boar Sperm;It Affects Only the Velocity Pattern and the Mobility Pattern

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Journal of Biosciences and Medicines 2024年第4期12卷 216-228页

作者： Néstor Méndez Palacios Netzi Naidí Mendez Palacios Felicitas Vázquez Flores José Alfredo Galicia Domínguez Edgar Guadalupe Beltrán Rosas Maximino Méndez Mendoza Facultad de Medicina Veterinaria and Zootecnia-Benemé rita Universidad Aut&#243noma de Puebla Puebla Mexico Independent Advisor in the Porcine Area Puebla Mexico

The purpose of the study was to evaluate the sperm viability of semen infected with PRRSV viral particles, observing the effect of the Virus on the motility of boar sperm. The work was carried out at the FMVZ-BUAP Genetics and Reproduction Laboratory. 5 stallions were used. Each sample contained 1 × 106 sperm, the PRRS virus strain was ATCC-VR-2332 (0, 102, 104 and 106 copies of RNA/mL in triplicate), it was observed daily at the CASA;Hamilton Thorne®. Cells with MT (P 2 and 10X6 (P 2) 162.81 ± 10.65 and (106) 177.12 ± 5.77 vs 193.04 ± 4.62 of control. This indicates that altering these parameters would be related to fertility and the PRRS virus affects the LCV. Regarding the VSL, it was observed that the sperm infected with viruses 102, 104 and 106 of 48.00 ± 3.38, 49.88 ± 1.83 and 50.55 ± 2.24 Vs. 56.66 ± 1.68 of control respectively, the control would have greater possibilities of fertilizing the oocyte. In this study, it was found (P ≤ 0.01) in the VAP with 102 of 77.26 ± 5.16, 104 with 83.35 ± 2.41 and 106 with 81.29 ± 3.14 vs the control with 90.56 ± 2.07. Regarding the ALH there is (P 4 with 8.70 ± .26 and 106 with 9.64 ± 0.23 vs control 8.50 ± 0.27. The presence of different concentrations of PRRSV in boar semen induces changes in different types of sperm motility. Infection of ej

关键词： PRRSV Boar Sperms Velocity Pattern and Mobility Pattern

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Influence of parameters on the microstructure of a duplex stainless steel joint welded by a GMAW welding process

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Progress in Natural Science:Materials International 2022年第4期32卷 415-423页

作者： Sandra Chacón-fernández Antonio Portolés García Gerardo Romaní Labanda Universidad Politécnica de Madrid Escuela Técnica Superior de Ingenieros Industriales UPM

Duplex stainless steels（DSSs） are widely used in industry for their desirable properties. Any fusion welding technique modifies the microstructure and, consequently, the properties of the material. This paper presents a parametric study of the variables that determine the energy contribution（current, voltage and welding speed） and the structural modifications produced during gas metal arc welding. The analysis comprises metallographic study,phase balance, dimensioning of the weld beads and tensile and hardness tests. The influence of the variables studied on the thermal cycles obtained（temperatures reached and cooling rate） was determined by using a finite element model. The results showed that, in addition to the indicated parameters, the parameter power transfer per volume（W/m3） and the geometry in the bead must be controlled due to their influence on the heat flow distribution and phase balance.

关键词： Welding Heat input GMAW Duplex stainless steels (DSS) Finite element model (FEM)

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Reactive oxygen species, nitric oxide and plant cell death associated with caspase-like protease activity during somatic embryogenesis in Fraxinus mandshurica

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Journal of Forestry Research 2022年第3期33卷 1005-1017页

作者： Hao Wang Dongyan Zhang Juan Luis fernández-Lorenzo Hailong Shen Ling Yang State Key Laboratory of Tree Genetics and Breeding School of ForestryNortheast Forestry UniversityHarbin150040People’s Republic of China Crop Production Department High Polytechnique School of EngineeringSantiago de Compostela UniversityLugoSpain

Programmed cell death occurs in browning explants of Fraxinus mandshurica during somatic embryogenesis, but the underlying mechanism is unclear. In this study, single cotyledons of zygotic embryos of F. mandshurica were used as explants. Mitochondrial structure and function, caspase-3-like protease activity, hydrogen peroxide metabolism, and nitric oxide accumulation induced by high concentrations of sucrose and plant growth regulators were studied. The results show that plant growth regulators induced somatic embryogenesis and also promoted explant browning. High sucrose concentrations had similar effects. High concentrations of sucrose and plant growth regulators led to the accumulation of hydrogen peroxide and nitric oxide which induced changes in mitochondrial structure and function such as modifications in mitochondrial morphology, increased membrane permeability, decreased membrane potential, and the release of cytochrome c into the cytoplasm. An increase in caspase-3-like protease activity triggered programmed cell death in some browning explant cells. During somatic embryogenesis there were increased activities of superoxide dismutase, peroxidase, and catalase, which are associated with hydrogen peroxide metabolism and jointly maintain reactive oxygen species levels. Intracellular nitric oxide synthase and nitrate reductase activities were not significantly correlated with nitric oxide content. Instead, intracellular nitric oxide may be derived from non-enzymatic reactions. Our results indicate that hydrogen peroxide and nitric oxide may function as signals, playing key roles in somatic embryogenesis and programmed cell death of explant cells of F. mandshurica. The interaction between nitric oxide and reactive oxygen species determines the occurrence of programmed cell death in explant cells;somatic embryogenesis and programmed cell death are positively regulated by hydrogen peroxide. However, the regulation of nitric oxide is complex.

关键词： Manchurian ash Somatic embryogenesis Programmed cell death Mitochondria Reactive oxide species Nitric oxide

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PANoptosis:new insights in regulated cell death in ischemia/reperfusion models

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Neural Regeneration Research 2023年第2期18卷 342-343页

作者： Paloma González-Rodríguez Arsenio fernández-López Área de Biología Celular Instituto de BiomedicinaUniversidad de LeónSpain

See related article,pp 357-363The first study describing the cell death and destruction of tissues,organs,and organ systems as programmed events during the development of multicellular organisms was performed by JW Saunders Jr in *** term apoptosis was introduced by Kerr,Wyllie,and Currie in 1972 to describe a programmed phenomenon opposite to mitosis in the regulation of animal cell ***,a description of ectodermal cell lineages as programmed cell death in the worm Caenorhabditis elegans was publishedby JE Sulston and HR Horvitz in 1976.

关键词： organs insight opposite

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