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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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Woody plant taxonomic,functional,and phylogenetic diversity decrease along elevational gradients in Andean tropical montane forests:Environmental filtering and arrival of temperate taxa

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Plant Diversity 2024年第4期46卷 491-501页

作者： Guillermo Bañares-de-Dios Manuel J.Macía Gabriel Arellano Íñigo Granzow-de la Cerda Julia Vega-álvarez Itziar Arnelas Carlos I.Espinosa Norma Salinas luis Cayuela Departamento de Biología y Geología Física y Química InorgánicaUniversidad Rey Juan CarlosCalle Tulipán s/nMóstolesMadridES-28933Spain Departamento de Biología Área de BotánicaUniversidad Autónoma de MadridCalle Darwin 2MadridES-28049Spain Centro de Investigación en Biodiversidad y Cambio Global(CIBC-UAM) Universidad Autónoma de MadridCalle Darwin 2MadridES-28049Spain Ecology and Evolutionary Biology University of MichiganAnn ArborMI 48109USA Oikobit LLC ***AlbuquerqueNM87120USA Real Jardín Botánico–CSIC Plaza Murillo 2MadridES-28014Spain Departamento de Biología Animal EcologíaParasitologíaEdafología y Química AgrícolaUniversidad de SalamancaCalle Donantes de Sangre s/nSalamancaES-37007Spain Departamento de Biodiversidad Ecología y EvoluciónUniversidad Complutense de MadridCalle JoséAntonio Nováis 12Ciudad UniversitariaES-28040Spain Departamento de Ciencias Biológicas y Agropecuarias Universidad Técnica Particular de LojaA.P.11-01-608 LojaEcuador Sección Química Pontificia Universidad Católica del PerúA.P.Lima 32LimaPeru ECI School of Geography and EnvironmentUniversity of OxfordOX13QYOxfordshireUnited Kingdom Instituto de Investigación en Cambio Global(IICG-URJC) Universidad Rey Juan CarlosCalle Tulipán s/nMóstolesMadridES-28933Spain

Mountains are paramount for exploring biodiversity patterns due to the mosaic of topographies and climates encompassed over short *** research has traditionally focused on taxonomic diversity when investigating changes along elevational gradients,but other facets should be *** first time,we simultaneously assessed elevational trends in taxonomic,functional,and phylogenetic diversity of woody plants in Andean tropical montane forests and explored their underlying ecological and evolutionary *** investigation covered four transects(traversing ca.2200 m a.s.l.) encompassing 114 plots of 0.1 ha across a broad latitudinal range(ca.10°).Using hill numbers to quantify abundance-based diversity among 37,869 individuals we observed a consistent decrease in taxonomic,functional,and phylogenetic diversity as elevation increased,although the decrease was less pronounced for higher hill *** exception was a slight increase in phylogenetic diversity when dominant species were *** decrease in taxonomic and functional diversity might be attributed to an environmental filtering process towards highlands,where the increasingly harsher conditions exclude species and functional ***,the differences in steepness decrease between hill orders suggest that rare species disproportionately contribute to functional *** phylogenetic diversity the shifting elevational trend between hill orders indicates a greater than previously considered influence in central Andean highlands of tropical lowlands originated species with strong niche conservatism relative to distantly related temperate *** could be explained by a decreasing presence and abundance of temperate,extratropical taxa towards the central Andes relative to northern or southern Andes,where they are more prevalent.

关键词： Altitudinal gradients Andes Environmentalﬁltering Out of the Tropical Lowlands Functional rarity Tropical Niche Conservatism

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CO₂ Transformation at Controlled Temperature with Lithium hydroxide Solution and Metallic Lithium

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Journal of Minerals and Materials Characterization and Engineering 2024年第3期12卷 189-203页

作者： Elizabeth Teresita Romero-Guzmán José luis Iturbe-García Departamento de Quí mica Gerencia de Ciencias B&#225sicas Instituto Nacional de Investigaciones Nucleares Carretera M&#233xico-Toluca S/N. La Marquesa Ocoyoac&#225c Estado de M&#233xico Mexico

This paper presents a study on CO2 atmospheric transformation which was reacted directly with lithium hydroxide solution and metallic lithium. This solution was obtained through the reaction between metallic lithium and deionized water where hydrogen is produced and by exposing the metal at ambient conditions. In the transformation process, atmospheric CO2 gas reacts directly with LiOh solution, in both cases, the CO2 transformation kinetics was different. For this purpose, reactions between CO2 and LiOh solution were carried out under controlled temperature and the second process only with metallic lithium, which was exposed at room temperature, however, in these two processes lithium carbonate oxide was formed and identified. According to the results, the efficiency in CO2 transformation is a function of temperature value which was variable until completely obtaining the by-product, its XRD characterization indicated the formation only of Li2CO3 in both procedures. Under laboratory conditions lithium compounds selectively reacted with CO2. In the same way, there is an alternative procedure to obtain LiOh and Li2CO3 for different applications in various areas.

关键词： Metallic Lithium Lithium hydroxide Solution hydrogen Atmospheric CO2 Transformation Lithium Carbonate

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Twenty years of population dynamics in European beech-oak forest at their rear range margin anticipate changes in its structure and composition

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Forest Ecosystems 2024年第3期11卷 358-370页

作者： álvaro Rubio-Cuadrado Iciar Alberdi Isabel Canellas Fernando Montes Jesús Rodríguez-Calcerrada Rosana López Guillermo G.Gordaliza María Valbuena-Carabana Nikos Nanos Ramón Perea luis Gil Departamento de dinamica y gestion forestal Instituto de Ciencias Forestales(ICIFOR-INIA)CSICCtra.La Coruna km 7.528040MadridSpain Departamento de Sistemas y Recursos Naturales Escuela Tecnica Superior de Ingeniería de MontesForestal y del Medio NaturalUniversidad Politecnica de Madrid.Ciudad Universitaria s/n28040MadridSpain School of Forestry and Natural Environment Aristotle University of ThessalonikiUniversity Campus54124ThessalonikiGreece

There is an increasing interest in restoring degraded forests,which occupy half of the forest *** the forms of restoration,passive restoration,which involves the elimination of degrading factors and the free evolution of natural dynamics by applying minimal or no management,is gaining *** dynamics is difficult to predict due to the influence of multiple interacting factors such as climatic and edaphic conditions,composition and abundance of species,and the successional character of these ***,we study the natural dynamics of a mixed forest located in central Spain,which maintained an open forest structure,due to intensive use,until grazing and cutting were banned in the *** most frequent woody species in this forest are Fagus sylvatica,Quercus petraea,Quercus pyrenaica,Ilex aquifolium,Sorbus aucuparia,Sorbus aria and Prunus avium,with contrasting shade and drought *** species are common in temperate European deciduous forest and are found here near their southern distribution limit,except for *** order to analyze forest dynamics and composition,three inventories were carried out in 1994,2005 and *** results show that,despite the Mediterranean influence,the natural dynamics of this forest has been mainly determined by different levels of shade *** the abandonment of grazing and cutting,*** expanded rapidly due to its lower shade tolerance,whereas after canopy closure and forest densification,shade-tolerant species gained ground,particularly ***,despite its lower drought and late-frost *** the current dynamics continue,*** will overtake the rest of the species,which will be relegated to sites with shallow soils and steep ***,all the multi-centennial beech trees,which are undergoing a rapid mortality and decline process,will disappear.

关键词： Forest succession Secondary forest Woodland Mixed forest Competition Recruitment

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Biomass gasification,catalytic technologies and energy integration for production of circular methanol:New horizons for industry decarbonisation

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Journal of Environmental Sciences 2024年第6期140卷 306-318页

作者： luis F.Bobadilla Lola Azancot Miriam González-Castañ Estela Ruíz-López Laura Pastor-Pérez Francisco J.Durán-Olivencia Runping Ye Katie Chong Paula hBlanco-Sánchez Zenthao Wu Tomás R.Reina JoséA.Odriozola Departamento de Química Inorgánica e Instituto de Ciencia de Materiales de Sevilla Centro Mixto CSIC-Universidad de SevillaAvda.Américo Vespucio 49Sevilla 41092Spain Departamento de Ingeniería Universidad Loyola AndalucíaAvda.de Las Universidades s/nSevilla 41704Spain Key Laboratory of Jiangxi Province for Environment and Energy Catalysis School of Chemistry and Chemical EngineeringNanchang UniversityNanchang330031China Energy and Bioproducts Research Institute(EBRI) Aston UniversityBirminghamB47ETUnited Kingdom Department of Chemical and Process Engineering University of SurreyGuildfordGU27XHUnited Kingdom

The Intergovernmental Panel on Climate Change(IPCC)recognises the pivotal role of renewable energies in the future energy system and the achievement of the zero-emission *** implementation of renewables should provide major opportunities and enable a more secure and decentralised energy supply *** fuels provide long-term solutions for the transport sector,particularly for applications where fuels with high energy density are *** addition,it helps reducing the carbon footprint of these sectors in the *** on biomass characteristics feedstock is essential for scaling-up gasification from the laboratory to *** review deals with the transformation biogenic residues into a valuable bioenergy carrier like biomethanol as the liquid sunshine based on the combination of modified mature technologies such as gasification with other innovative solutions such as membranes and microchannel *** abatement is a critical process in product gas upgrading since tars compromise downstream processes and equipment,for this,membrane technology for upgrading syngas quality is discussed in this *** reactor technology with the design of state-of-the-art multifunctional catalysts provides a path to develop decentralised biomethanol synthesis from biogenic ***,the development of a process chain for the production of(i)methanol as an intermediate energy carrier,(ii)electricity and(iii)heat for decentralised applications based on biomass feedstock flexible gasification,gas upgrading and methanol synthesis is analysed.

关键词： Biogenic residues Gasification Biomethanol Circular Economy Microreactors

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Identification of galectin-3 as a novel potential prognostic/predictive biomarker and therapeutic target for cerebral cavernous malformation disease

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Genes & Diseases 2024年第1期11卷 67-71页

作者： Souvik Kar Andrea Perrelli Kiran Kumar Bali Raffaella Mastrocola Arpita Kar Bushra Khan luis Gand Arnab Nayak Christian hartmann Wolfram SKunz Amir Samii helmut Bertalanffy Saverio Francesco Retta International Neuroscience Institute Rudolf-PichlmayrStrasse 4Hannover 30625Germany Department of Clinical and Biological Sciences University of TorinoOrbassano(TO)10043Italy CCM Italia Research Network National Coordination Center at the Department of Clinical and Biological SciencesUniversity of TorinoOrbassano(TO)10043Italy Department of Experimental Pain Research Mannheim Center for Translational Neuroscience(MCTN)Medical Faculty MannheimHeidelberg UniversityMannheim 68167Germany Department of Kidney Liver and Metabolic DiseasesChildren’s HospitalHannover Medical SchoolHannover 30625Germany Ricarda-huch-Street-10B Hannover 30880Germany Institute of Molecular and Cell Physiology Hannover Medical SchoolHannover 30625Germany Department of Neuropathology Institute of PathologyHannover Medical SchoolHannover 30625Germany Institute of Experimental Epileptology and Cognition Research and Department of Epileptology University Hospital BonnVenusberg-Campus 1Bonn 53127Germany epartment of Pharmacology and Physiology University of Rochester Medical CenterRochesterNY 14642USA

cerebrovascular disease of genetic origin characterized by abnormally dilated capillaries and a wide spectrum of symptoms,including headaches,seizures,neurological deficits,and intracerebral *** unpredictable clinical course and the current lack of therapies make the identification of prognostic and predictive biomarkers an imperative research challenge.1 herein,we provide evidence that galectin-3(Gal-3),a major tissue and circulating biomarker of oxidative stress and inflammation,is significantly up-regulated both in CCM patients and ***,wholetranscriptome sequencing,qRT-PCR,and Western blotting studies demonstrated a significant up-regulation of Gal-3 expression levels both in surgical CCM specimens and in blood samples of CCM patients.

关键词： inflammation cerebral dilated

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how secure can we expect the surveillance policies to be after the implementation in T1 polyps with carcinoma?

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World Journal of Gastrointestinal Endoscopy 2024年第9期16卷 502-508页

作者： Cristina Mateos Sanchez Elvira Quintanilla Lazaro luis Ramon Rabago Department of Gastroenterological Severo Ochoa HospitalMadridLeganes 28911Spain Department of Gastroenterology San Rafael HospitalMadrid 28016Spain

Approximately 7%of the polyps resected endoscopically have an adenocarcinoma focus,with no previous endoscopic evidence of *** raises the question of whether endoscopic resection has been ***,there is no consensus on what the endoscopic and histological criteria for good prognosis are,the appropriate follow-up strategy and what are the long-term *** aim of the retrospective study by Fábián et al was to evaluate the occurrence of local relapse or distant metastasis in those tumors that were resected endoscopically compared to those that underwent oncologic *** concluded that,regardless of the treatment strategy chosen,there was a higher recurrence rate than described in the literature and that adherence to follow-up was *** management approach for an endoscopically benign polyp histologically confirmed as adenocarcinoma depends on the presence of any of the previously described poor prognostic histological *** none of these factors are present and the polyp has been completely resected en bloc(R0),active surveillance is considered appropriate as endoscopic resection is deemed *** results highlight,once again,the need for further multicentric clinical practice studies to obtain more evidence for the purpose of establishing appropriate treatment and follow-up strategies.

关键词： pT1 adenocarcinoma polyps pT1 follow up management histological recurrence rate of pT1 adenocarcinoma Endoscopic and histologic poor prognostic criteria

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Comprehensive control for unified power quality conditioners

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Journal of Modern Power Systems and Clean Energy 2017年第4期5卷 609-619页

作者： Miguel ochoa-GIMéNEZ Aurelio GARCíA-CERRADA Juan luis ZAMORA-MAChO Gamesa Electric S.A. 28823 CosladaMadridSpain School of Engineering Comillas Pontifical University28015 MadridSpain

This paper presents a comprehensive control strategy for unified power quality conditioners(UPQCs) to compensate for both voltage and current quality *** controllers for the series and shunt components of the UPQC are, equally, divided into three blocks: à main controller, which deals with the fundamental-frequency issues such as active and reactive power flow;` harmonic controller, which ensures zero-error tracking while compensating voltage and current harmonics;′ the set-point generation block, which handles the different control objectives of the UPQC. The controller design procedure has been simplified to the selection of three parameters for each converter. Furthermore, the proposed strategy can be implemented measuring only four variables, which represents a reasonable number of sensors. In addition, a pulse width modulation(PWM)-based modulation with fixed switching frequency is used for both converters. The proposed control strategy has been validated experimentally under different conditions, including grid-frequency variations.

关键词： Unified power quality conditioner(UPQC) Powerquality harmoniccontrol Pulse width modulation(PWM)

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Snapshot Survey of the Presence of Perfluoroalkyl Substances in Products, Articles, and the Environment in Ecuador

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Engineering 2024年第6期37卷 49-61页

作者： heidelore Fiedler luis Vega-Bustillos Jenny Arias-Pastrano Lander Vinicio Pérez-Aldás Jose Castro-Díaz MTM Research Centre School of Science and TechnologyÖrebro UniversityÖrebro 70182Sweden Undersecretariat of Environmental Quality Ministry of EnvironmentWater and Ecological Transition of EcuadorQuito 170525Ecuador Department of Environmental Chemistry The Technical University of AmbatoHuachi CampusAmbato 180207Ecuador Alternativavision Ambiental Cia.Ltda. Mexico 03100Mexico

The Stockholm Convention on Persistent Organic Pollutants(POPs)is a legally binding instrument for 186 Parties(status:April 2023).Accordingly,among other responsibilities,countries are obliged to report the production,import,or export of the POPs listed in Annexes A,B,or C;provide information to registers;maintain inventories;and monitor the presence of POPs in the *** the broader context of international chemicals and waste management,producer responsibilities,harmonized reporting,and compliance with national and international regulations,Ecuador has addressed the newly listed group of perfluorinated alkyl substances(PFAS)in its national implementation plan and sent selected products from its national market for PFAS *** products analyzed came from the initially listed fields of specific exemptions and acceptable purposes,including:fire-fighting foams;photographic aids;greasers/degreasers;various kinds of paper/packaging;textiles;and leather,coatings,cleaners,metal plating,and *** results showed that the three PFAS presently listed in the Stockholm Convention could be quantified in only a few samples;additional PFAS,not yet listed in the Convention also had low detection *** the number of samples was limited,the samples covered a large spectrum of sample matrices,making it possible to conclude that—once these products become waste and are regulated under the Basel Convention—they would not constitute a disposal ***,verification of the presence of PFAS in products on the market is expected to pose an analytical challenge for both,developed and developing countries.

关键词： Emerging or newly listed POPs Stockholm Convention Products and articles PFAS analysis Developing countries

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Clinical and demographic features of patients undergoing videocapsule endoscopy management:A descriptive study

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World Journal of Gastrointestinal Endoscopy 2024年第7期16卷 424-431页

作者： María C Mejía luis G Piñeros luis M Pombo Laura A León Jenny A Velásquez Aníbal A Teherán Karen P Ayala Research Center Fundación Universitaria Juan N.CorpasBogotá111321Colombia Fundación Universitaria Juan N.Corpas Bogotá111321Colombia Department of Gastroenterology Universidad Militar Nueva GranadaBogotá111711Colombia Department of Gastroenterology Hospital Universitario Clínica San RafaelBogotá111711Colombia

BACKGROUND Video-capsule endoscopy(VCE)is an efficient tool that has proven to be highly useful in approaching several gastrointestinal *** was implemented in Colombia in 2003,however current characterization of patients undergoing VCE in Colombia is limited,and mainly comes from two investigations conducted before the SARS-CoV-2 pandemic *** To describe the characteristics of patients undergoing VCEs and establish the main indications,findings,technical limitations,and other outstanding *** A descriptive study was carried out using data from reports of VCE(PillCam SB3 system)use in a Gastroenterology Unit in Bogotá,Colombia between September 2019 and January *** and clinical variables such as indication for the VCE,gastric and small bowel transit times(GTT,SBTT),endoscopic preparation quality,and limitations were described[n(%),median(IQR)].RESULTS A total of 133 VCE reports were *** were in men with a median age of 70 *** majority had good preparation(96.2%),and there were technical limitations in 15.8%of *** main indications were unexplained anemia(91%)or occult bleeding(23.3%).The median GTT and SBTT were 14 and 30 minutes,*** frequencies of bleeding stigma(3.79%)and active bleeding(9.09%)were low,and the most frequent abnormal findings were red spots(28.3%),erosions(17.6%),and vascular ectasias(12.5%).CONCLUSION VCE showed high-level *** main indication was unexplained *** bleeding was the most frequent *** with artificial intelligence,VCE can improve diagnostic precision and targeted therapeutic interventions.

关键词： Endoscopy Video-capsule endoscopy Capsule endoscopy Gastrointestinal diseases Observational study Gastrointestinal bleeding

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