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medicinal chemistry strategies towards the development of non-covalent SArS-CoV-2 m.r. 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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Interpolation of a spline developable surface between a curve and two rulings

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Frontiers of Information Technology & Electronic Engineering 2015年第3期16卷 173-190页

作者： Alicia CANTóN Leonardo fernández-JAm.r.NA ETSI Navales Universidad Politécnica de MadridArco de la Victoria 4Madrid 28040Spain

In this paper we address the problem of interpolating a spline developable patch bounded by a given spline curve and the first and the last rulings of the developable surface. To complete the boundary of the patch, a second spline curve is to be given. Up to now this interpolation problem could be solved, but without the possibility of choosing both endpoints for the rulings. We circumvent such difficulty by resorting to degree elevation of the developable surface. This is useful for solving not only this problem, but also other problems dealing with triangular developable patches.

关键词： Developable surfaces Spline surfaces Blossoms

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Artificial muscles driven by the cooperative actuation of electrochemical molecular *** discrepancies and challenges

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International Journal of Sm.r. and Nano materials 2017年第4期8卷 125-143页

作者： Toribio fernández Otero Laboratory of Electrochemistry Intelligent Materials and DevicesUniversidad Politécnica de Cartagena.Aulario IIICampus Alfonso XIIICartagenaSpain

Here we review the persisting conceptual discrepancies between different research groups working on artificial muscles based on conducting polym.r. and other electroactive *** basic question is if they can be treated as traditional electro-mechanical(physical)actuators driven by electric fields and described by some adaptation of their physical models or if,replicating natural muscles,they are electro-chemo-mechanical actuators driven by electrochemical reaction of the constitutive molecular machines:the polym.r.c *** that case the charge consumed by the reaction will control the volume variation of the muscular material and the motor displacement,following the basic and single Faraday’s laws:the charge consumed by the reaction determines the number of exchanged ions and solvent,the film volume variation to lodge/expel them and the amplitude of the *** from the linear relationships are due to the osmotic exchange of solvent and to the presence of parallel reactions from the electrolyte,which originate creeping *** and limitations are underlined.

关键词： Electromechanical actuator electro-chemo-mechanical artificial muscle molecular machines creeping osmotic effects

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Navigating the dynamic landscape of alpha-synuclein m.r.hology: a review of the physiologically relevant tetram.r.c conformation

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Neural regeneration research 2020年第3期15卷 407-415页

作者： Heather r.Lucas ricardo D.fernández Department of Chemistry Virginia Commonwealth University

N-acetylatedα-synuclein(αSyn)has long been established as an intrinsically disordered protein associated with a dysfunctional role in Parkinson’s *** recent years,a physiologically relevant,higher order conformation has been identified as a helical tetram.r.that is tailored by buried hydrophobic interactions and is distinctively aggregation *** canonical mechanism by which the tetram.r.assembles remains *** novel biochemical approaches,computational methods,pioneering purification platforms,and powerful imaging techniques continue to develop,puzzling information that once sparked debate as to the veracity of the tetram.r.has now shed light upon this new counterpart inαSyn *** magnetic resonance and computational studies on multim.r.cαSyn structure have revealed that the protein folding propensity is controlled by small energy barriers that enable large scale ***,familial mutations ablate tetram.r.zation and reconfigure polym.r.hic *** this review,we will discuss the dynamic landscape ofαSyn quaternary structure with a focus on the tetram.r.c conformation.

关键词： alpha-synuclein amyloid fibrils intrinsically disordered protein multimer N-acetylation oligomer Parkinson’s disease protein folding protein structure tetramer

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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 m.r.IN-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 m.r.Nostrum 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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Double-Blind, Parallel Group Study to Compare the Clinical Effectiveness of Calcium Dobesilate 500 mg BID vs. Calcium Dobesilate LP 1 g OD, in Patients with Chronic Venous Insufficiency of the Lower Limbs

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International Journal of Clinical medicine 2024年第5期15卷 211-223页

作者： ramón Téllez méndez m.r.a González Yibirin David rincón matute Centro Clnico Prevaler Pampatar Nueva Esparta Venezuela Grupo Leti Guarenas Miranda Venezuela

Background: Chronic venous insufficiency (CVI) describes a condition that affects the venous system of the lower extremities due to venous hypertension (VH. The prevalence is between 5% - 30%. CVI is associated with older age, smoking, lower extremity trauma, presence of an arteriovenous shunt, and elevated estrogen levels. All patients should be initially treated with conservative management. Venoactive drugs like calcium dobesilate are useful. Objectives: The prim.r. objective compared the clinical im.r.vement in patients with CVI, grades 0 - 3 of the CEAP classification of chronic venous disease, produced by two formulations of calcium dobesilate: calcium dobesilate LP 1 g OD vs calcium dobesilate 500 mg BID, immediate release. The secondary objective assessed the side effects of both formulations. method: All patients took one tablet and one capsule at 7 am, and one capsule at 7 pm, for 8 weeks. One group received dobesilate 1 g OD and the other group received dobesilate 500 md BID. They were evaluated after 15, 30 and 60 days of treatment, using the symptom evaluation scale. results: In both groups, there was a significant decrease in the symptom score after 15 days. Four patients in the Dobesilate OD group: had adverse effects, which did not require suspension of treatment. In the BID dobesilate group, there was one therapeutic failure, and one case of gastric discomfort. Conclusions: Prolonged-release Calcium dobesilate 1 g OD is as effective as calcium dobesilate 500 mg BID for the treatment of patients with chronic venous insufficiency.

关键词： Chronic Venous Insufficiency (CVI) Calcium Dobesilate CEAP Classification Adverse Effects Treatment Adherence

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On the Estimation of the Functional Size of Software from.r.quirements Specifications

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Journal of Computer Science & Technology 2007年第3期22卷 358-370页

作者： Nelly Condori-fernández Silvia Abrahao Oscar Pastor Department of Information Systems and Computation Valencia University of TechnologyCamino de Vera s/n46020 ValenciaSpain

This paper introduces a measurement procedure, called rmFFP, which describes a set of operations for modelling and estimating the size of object-oriented software systems from high-level specifications using the OO-method requirement model. OO-method is an automatic software production method. The contribution of this work is to systematically define a set of rules that allows estimating the functional size at an early stage of the software production process, in accordance with COSmIC-FFP. To do this, we describe the design, the application, and the analysis of the proposed measurement procedure following the steps of a process model for software measurement. We also report initial results on the evaluation of rmFFP in terms of its reproducibility.

关键词： requirement specification product metrics measurement technique

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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 m.r. 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,im.r.ve 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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Soil organic carbon stocks in native forest of Argentina:a useful surrogate for mitigation and conservation planning under climate variability

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Ecological Processes 2024年第1期13卷 3-24页

作者： Pablo L.Peri Juan Gaitán matías mastrangelo m.r.elo Nosetto Pablo E.Villagra Ezequiel Balducci m.r.ín Pinazo roxana P.Eclesia Alejandra Von Wallis Sebastián Villarino Francisco Alaggia m.r.na González Polo Silvina manrique Pablo A.meglioli Julián rodríguez-Souilla m.r.ín mónaco Jimena E.Chaves Ariel medina Ignacio Gasparri Eugenio Alvarez Arnesi m.r.a Paula Barral Axel von müller Norberto m.Pahr Josefina Uribe Echevarria Pedro fernández m.r.na m.r.ucci Dardo López Juan manuel Cellini Leandro Alvarez Ignacio Barberis Hernán Colomb Ludmila La manna Sebastián Barbaro Cecilia Blundo Ximena Sirim.r.o Laura Cavallero Gualberto Zalazar Guillermo m.r.ínez Pastur Instituto Nacional de Tecnología Agropecuaria (INTA) Universidad Nacional de la Patagonia Austral (UNPA) Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET ) Universidad Nacional de Luján Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET ) Grupo de Estudio de Agroecosistemas y Paisajes rurales (GEAP) Universidad Nacional de Mar del Plata Consejo Nacional de Investigaciones Científicas y Técnicas(CONICET ) CCT San Luis Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET ) Instituto Argentino de Nivología Glaciología y Ciencias Ambientales (IANIGLA) Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET ) Universidad Nacional de Cuyo Instituto de Investigaciones en Biodiversidad y medioambiente (INIBIOmA) Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET ) Instituto de Investigaciones en Energía No Convencional CCT Salta-JujuyConsejo Nacional de Investigaciones Científicas y Técnicas (CONICET ) Laboratorio de recursos Agroforestales Centro Austral de Investigaciones Científicas (CADIC) Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET ) Dirección Nacional de Bosques Ministerio de Ambiente y Desarrollo Sostenible de la Nación Instituto de Ecología regional Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET )Universidad Nacional de Tucumán Universidad Nacional de rosario Instituto de Investigaciones en Ciencias Agrarias de Rosario Centro Científico Tecnológico CONICET Grupo de Estudio de Agroecosistemas y Paisajes rurales (GEAP) Universidad Nacional de Mar del Plata Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET ) Laboratorio de Investigaciones en maderas (LImAD) Universidad Nacional de La Plata (UNLP) Administración de Parques Nacionales (APN) Parque Nacional Los Alerces Centro de Estudios Ambientales Integrados (CEAI) Universidad Nacional de la Patagonia San Juan Bosco (UNPASJB) Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET )

Background The nationally determined contribution（NDC） presented by Argentina within the framework of the Paris Agreement is aligned with the decisions made in the context of the United Nations Framework Conven-tion on Climate Change（UNFCCC） on the reduction of emissions derived from deforestation and forest degradation, as well as forest carbon conservation（rEDD+）. In addition, climate change constitutes one of the greatest threats to forest biodiversity and ecosystem services. However, the soil organic carbon（SOC） stocks of native forests have not been incorporated into the Forest reference Emission Levels calculations and for conservation planning under cli-mate variability due to a lack of information. The objectives of this study were:（i） to model SOC stocks to 30 cm of native forests at a national scale using climatic, topographic and vegetation as predictor variables, and（ii） to relate SOC stocks with spatial–temporal remotely sensed indices to determine biodiversity conservation concerns due to threats from high inter-annual climate *** We used 1040 forest soil samples（0–30 cm） to generate spatially explicit estimates of SOC native forests in Argentina at a spatial resolution of approximately 200 m. We selected 52 potential predictive environmental covari-ates, which represent key factors for the spatial distribution of SOC. All covariate maps were uploaded to the Google Earth Engine cloud-based computing platform for subsequent modelling. To determine the biodiversity threats from high inter-annual climate variability, we employed the spatial–temporal satellite-derived indices based on Enhanced Vegetation Index（EVI） and land surface temperature（LST） images from Landsat *** SOC model（0–30 cm depth） prediction accounted for 69% of the variation of this soil property across the whole native forest coverage in Argentina. Total mean SOC stock reached 2.81 Pg C（2.71–2.84 Pg C with a probability of 90%） for a total area of 460,790 km2,

关键词： Soil organic carbon Biodiversity Native forest Climate change mitigation modelling resilience

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