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In Silico Screening of Natural Products as Potential Inhibitors of SARS-CoV-2 Using Molecular Docking Simulation

Chinese Journal of Integrative Medicine 2022年第3期28卷 249-256页

作者： Rajib Hossain Chandan Sarkar Shardar Mohammad Hafiz Hassan Rasel Ahmed Khan Mohammad Arman Pranta Ray Muhammad Torequl Islam Sevgi Durna Dastan Javad Sharifi-Rad Zainab M. Almarhoon miquel martorell William N. Setzer Daniela Calina Department of Pharmacy Life Science FacultyBangabandhu Sheikh Mujibur Rahman Science and Technology UniversityGopalganj(8100)Bangladesh Harmacy Discipline Life Science SchoolKhulna UniversityKhulna-9280Bangladesh Departme nt of Pharmacy In ternational Islamic UniversityChittagongBangladesh Department of Biomedical Engin eeri ng Huazho ng Un iversity of Science and Tech no logyWuhan(430074)China Department of Biology Faculty of ScienceSivas Cumhuriyet UniversitySivas(58140)Turkey Beekeeping Development Application and Research Center Sivas Cumhuriyet UniversitySivas(58140)Turkey School of Medicine University of AzuayCuencaEcuador Department of Chemistry College of ScienceKing Saud UniversityRiyadh(11451)Saudi Arabia Department of Nutrition and Dietetics Faculty of Pharmacyand Centre for Healthy LivingUniversity of ConcepcionConcepcion(4070386)Chile Department of Chemistry University of Alabama in HuntsvilleHuntsvilleAL(35899)USA Aromatic Plant Research Center 230 N 1200 ESuite 100LehiUT(84043)USA Department of Clinical Pharmacy University of Medicine and Pharmacy of CraiovaCraiova(200349)Romania

Objective:To explore potential natural products against severe acute respiratory syndrome coronavirus(SARS-CoV-2)via the study of structural and non-structural proteins of human ***:In this study,we performed an in-silico survey of 25 potential natural compounds acting against *** docking studies were carried out using compounds against 3-chymotrypsin-like protease(3 CL^(PHO)),papain-like protease(PL^(PRO)),RNA-dependent RNA polymerase(RdRp),non-structural protein(nsp),human angiotensin converting enzyme 2 receptor(hACE2 R),sapike glycoprotein(S protein),abelson murine leukemia viral oncogene homolog 1(ABL1),calcineurin-nuclear factor of activated T-cells(NFAT)and transmembrane protease serine ***:Among the screened compounds,amentoflavone showed the best binding affinity with the 3 CL^(PRO),RdRp,nsp13,nsp15,hACE2 R,ABL1 and calcineurin-NFAT;berbamine with hACE2 R and ABL1;cepharanthine with nsp10,nsp14,nsp16,S protein and ABL1;glucogallin with nsp15;and papyriflavonol A with PL^(PRO)*** good interacting compounds were juglanin,betulinic acid,betulonic acid,broussooflavan A,tomentin A,B and E,7-methoxycryptopleurine,aloe emodin,quercetin,tanshinone I,tylophorine and furruginol,which also showed excellent binding affinity towards a number of target *** of these compounds showed better binding affinities towards the target proteins than the standard drugs used in this ***:Natural products or their derivatives may be one of the potential targets to fight against SARS-CoV-2.

关键词： SARS-CoV-2 natural products-derived anti-SARS-CoV-2 candidates structural proteins nonstructural proteins molecular docking

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Risk Factors and Gender Differences for Depression in Chilean Older Adults:A Cross-Sectional Analysis from the National Health Survey 2016–2017

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International Journal of Mental Health Promotion 2022年第5期24卷 679-697页

作者： Gabriela Nazar Carlos-María Alcover Yeny Concha-Cisternas Igor Cigarroa Ximena Díaz-Martínez Mariela Gatica-Saavedra Fabián Lanuza Ana María Leiva-Ordónez María Adela Martínez-Sanguinetti miquel martorell Fanny Petermann-Rocha Claudia Troncoso-Pantoja Carlos Celis-Morales Departamento de Psicología Facultad de Ciencias SocialesUniversidad de ConcepciónConcepciónChile Centro de Vida Saludable Universidad de ConcepciónConcepciónChile Departamento de Psicología Facultad de Ciencias de la SaludUniversidad Rey Juan CarlosMadridEspaña Pedagogía en Educación Física Facultad de EducaciónUniversidad AutónomaTalcaChile Escuela de Kinesiología Facultad de SaludUniversidad Santo TomásLosÁngelesChile Grupo de Investigación Calidad de Vida Departamento de Ciencias de la EducaciónUniversidad del BiobíoChillánChile Depto de Psiquiatría y Salud Mental Facultad de MedicinaUniversidad de ConcepciónConcepciónChile Centro de Epidemiología Cardiovascular y Nutricional(EPICYN) Facultad de MedicinaUniversidad de La FronteraTemucoChile Biomarkers and Nutrimetabolomics Laboratory Department of NutritionFood Sciences and GastronomyFood Technology Reference Net(XIA)Nutrition and Food Safety Research Institute(INSA)Faculty of Pharmacy and Food SciencesUniversity of BarcelonaBarcelona08028Spain Instituto de Anatomía Histología y PatologíaFacultad de MedicinaUniversidad Austral de ChileValdiviaChile Instituto de Farmacia Facultad de CienciasUniversidad Austral de ChileValdiviaChile Departamento de Nutrición y Dietética Facultad de Farmacia.Universidad de ConcepciónConcepciónChile Facultad de Medicina Universidad Diego PortalesSantiagoChile BHF Glasgow Cardiovascular Research Centre Institute of Cardiovascular and Medical SciencesUniversity of GlasgowGlasgowUK Centro de Investigación en Educación y Desarrollo(CIEDE-UCSC).Departamento de Salud Pública Facultad de MedicinaUniversidad Católica de la Santísima ConcepciónConcepciónChile Laboratorio de Rendimiento Humano Grupo de Estudio en EducaciónActividad Física y Salud(GEEAFyS)Universidad Católica del MauleTalcaChile

Depressive disorders are recognized as one of the most common mental health conditions across different age ***,the risk factors associated with depression among older people from low-and middle-income countries remains *** study aims to identify socio-demographic,health and psychosocial-related factors associated with depression in Chilean older adults.A cross-sectional study was carried out in a representative sample of 1,765 adults aged≥60 years participants from the Chilean National Health Survey 2016–***-sion was assessed with the Composite International Diagnostic Interview(CIDI-SF).Associations between the exposure variables and depression were investigated using Poisson regression *** mainﬁndings indi-cated that women showed higher likelihood of depression than men(Prevalence Ratio(PR)=2.6[95%CI:1.40;4.89]).An increased likelihood of depression was found in older adults with chronic pain,multimorbidity(≥2 diseases),previous diagnose of depression,high perception of stress,ﬁnancial stress,and difﬁculties for social *** women,higher likelihood of depression was found for those with the frailty phenotype(PR:8.53[95%CI:1.68;43.32]),rheumatoid arthritis(PR:2.41[95%CI:1.34;4.34]),insomnia(PR:2.99[95%CI:1.74;5.12])and low self-rated well-being(PR:4.94[95%CI:2.26;10.79]).Men who were divorced(PR:7.10[95%CI:1.44;34.90])or widowed(PR:10.83[95%CI:3.71;31.58]),obese(PR:5.08[95%CI:1.48;17.42])and who had asthma(PR:7.60[95%CI:2.31;24.99])were associated with higher odds of *** currentﬁndings may have clinical implications for the early identiﬁcation of older adults more susceptible to depression and also suggest the need to implement cultural and age-sensitive strategies to promote mental health in late life.

关键词： Depression older adults aging late-life depression risk factors

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Changes in niche differentiation and environmental filtering over a hydric stress gradient

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Journal of Plant Ecology 2020年第2期13卷 185-194页

作者： Alejandra Martínez-Blancas Carlos martorell Departamento de Ecología y Recursos Naturales Facultad de CienciasUniversidad Nacional Autónoma de MéxicoCoyoacán04510 Ciudad de MéxicoMexico Posgrado en Ciencias Biológicas Universidad Nacional Autónoma de MéxicoAv.Ciudad Universitaria 3000C.P.04510CoyoacánCiudad de MéxicoMexico

群落的多样性取决于物种相互共存的能力,以及克服环境胁迫的能力,从而可能扮演一个环境过滤器的角色。生态位分化导致了比种间竞争更强的种内竞争,促进了物种共存。由于胁迫影响相互作用,生态位分化的强度可能沿胁迫作用的梯度发生变化... 详细信息

群落的多样性取决于物种相互共存的能力,以及克服环境胁迫的能力,从而可能扮演一个环境过滤器的角色。生态位分化导致了比种间竞争更强的种内竞争,促进了物种共存。由于胁迫影响相互作用,生态位分化的强度可能沿胁迫作用的梯度发生变化。在有胁迫的栖息地,如沙漠和高山地区,植物的生长形式更加多样化,这表明在环境胁迫下植物具有更强的生态位分化。我们验证了生态位差异和环境过滤作用随着环境胁迫的增加而增强的假设。在墨西哥南部的半干旱草原上,我们沿着水分胁迫梯度在田间种植了6种一年生植物。植物进行三种种植处理:单独种植(没有相互作用),与同种植物为邻(种内相互作用)或与异种植物为邻(种间相互作用)。我们分析了种内与种间竞争的比值是如何沿水分胁迫梯度变化的,以评估水分如何决定生态位分化的强度。我们还测定了水分胁迫是否代表了一种环境过滤作用。我们发现了种内竞争比种间竞争更强,尤其是在水分胁迫更大的情况下。因此,我们的结果表明,除了一个物种外,所有物种至少在部分水分胁迫梯度下存在生态位分化。一些物种受到胁迫的阻碍,而另一些物种可能因为胁迫消除了土壤病原体而受到它的青睐。虽然高强度的生态位分化在环境胁迫下出现的频率略高,但由于我们的物种样本很小,而且这种通用的模式也存在例外,因此需要进一步的研究来确定这是否是自然界普遍存在的现象。

关键词：水文生态位物种相互作用环境制约物种共存稳定机制均衡机制

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Cyclic heptapeptides with metal binding properties isolated from the fungus Cadophora malorum from Antarctic soil

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Natural Products and Bioprospecting 2022年第1期12卷 393-402页

作者： Guidmar C.Donalle María Martha martorell Gastón E.Siless Lucas Ruberto Gabriela M.Cabrera Facultad de Ciencias Exactas y Naturales Departamento de Química OrgánicaUniversidad de Buenos AiresBuenos AiresArgentina Unidad de Microanálisis y Métodos Físicos Aplicados a la Química Orgánica(UMYMFOR) CONICET-Universidad de Buenos AiresBuenos AiresArgentina Instituto Antártico Argentino Instituto NanobiotecCONICET-Universidad de Buenos AiresBuenos AiresArgentina

The Antarctic fungus Cadophora malorum produces previously undescribed cyclic heptapeptides(cadophorin A and B)containing an anthranilic acid *** planar structure of these peptides was determined by high-resolution mass spectrometry combined with extensive 1D and 2D NMR *** absolute configuration of the amino acids was determined by Marfey’s method,with HPLC analysis of FDVA(Nα-(2,4-dinitro-5-fluorphenyl)-l-valinamide)derivatives making use of a PFP ***,cadophorin 2 possesses both the uncommon d-Ile and d-allo-Ile in its *** peptides have metal binding properties as shown by LCMS with post column addition of metal salt *** results were supported by DFT calculations.

关键词： Cyclic peptide Cadophora malorum Metal binding

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Intermittent chaos for ergodic light trapping in a photonic fiber plate

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Light(Science & Applications) 2016年第1期5卷 209-215页

作者： Marina Mariano Gregory Kozyreff Luis G Gerling Pablo Romero-Gomez Joaquim Puigdollers Jorge Bravo-Abad Jordi martorell ICFO-Institut de Ciencies Fotoniques The Barcelona Institute of Science and TechnologyCastelldefels(Barcelona)08860Spain Département de Physique UniversitéLibre de Bruxelles(ULB)Campus de la PlaineBruxelles B-1050Belgium Departament Enginyeria Electrònica Universitat Politècnica de CatalunyaBarcelona 08034Spain Departamento de Física Teórica de la Materia Condensada and Condensed Matter Physics Center(IFIMAC) Universidad Autónoma de MadridMadrid 28049Spain Departament de Física Universitat Politècnica de CatalunyaTerrassa 08222Spain

Extracting the light trapped in a waveguide,or the opposite effect of trapping light in a thin region and guiding it perpendicular to its incident propagation direction,is essential for optimal energetic performance in illumination,display or light harvesting *** we demonstrate that the paradoxical goal of letting as much light in or out while maintaining the wave effectively trapped can be achieved with a periodic array of interpenetrated fibers forming a photonic fiber *** entering perpendicular to that plate may be trapped in an intermittent chaotic trajectory,leading to an optically ergodic *** fabricated such a photonic fiber plate and showed that for a solar cell incorporated on one of the plate surfaces,light absorption is greatly *** this,we found the unexpected result that a more chaotic photon trajectory reduces the production of photon scattering entropy.

关键词： chaos ergodicity fiber light-guiding plate light harvesting light trapping

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Biodecoloration of Reactive Black 5 by the methylotrophic yeast Candida boidinii MM 4035

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Journal of Environmental Sciences 2017年第3期29卷 78-87页

作者： Maria M.martorell Hipo1ito F.Pajot Pablo M.Ahmed Lucia I.C.de Figueroa Antarctic Argentinian Institute Balcarce 290CABAArgentina PROIMI-CONICET TucumánArgentina Department of Products Quality IV San Pablo University-TucumdnTucumánArgentina Agroindustrial Experimental Station Obispo Colombres TucumánArgentina Department of Superior Microbiology Faculty of BiochemistryChemistry and PharmacyNational University of TucumánTucumánArgentina

Azo dyes are extensively used in textile dyeing and other industries. Effluents of dying industries are specially colored and could cause severe damage to the environment. The anaerobic treatment of textile dying effluents is nowadays the preferred option, but it could generate carcinogenic aromatic amines. Recently, yeasts have become a promising altemative, combining unicellular growth with oxidative mechanisms. This work reports the characterization of the first methylotrophic yeast with dye decolorizing ability, Candida boidinii MM 4035 and some insights into its decoloration mechanism. The analysis of two selected media revealed a possible two stages mechanism of Reactive Black 5 decoloration. In glucose poor media, decoloration is incomplete and only the first stage proceeds, leading to the accumulation of a purple compound. In media with higher glucose concentrations, the yeast is able to decolorize totally an initial concentration of 200 mg/L. The entire process is co-metabolic, being largely dependent on glucose concentration but being able to proceed with several nitrogen sources. Manganese dependent peroxidase but not laccase activity could be detected during decoloration. Aromatic amines do not accumulate in culture media, supporting an oxidative decoloration mechanism of unknown ecophysiological relevance.

关键词： Biodecoloration DyesMethylotrophic yeasts Medium optimization

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From leaf to whole-plant water use efficiency(WUE)in complex canopies:Limitations of leaf WUE as a selection target

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The Crop Journal 2015年第3期3卷 220-228页

作者： Hipólito Medrano Magdalena Tomás Sebastià martorell aume Flexas Esther Hernández Joan Rosselló Alicia Pou José-Mariano Escalona Josefina Bota Research Group on Plant Biology under Mediterranean Conditions Department of Biology IMEDEA (CSIC-Universitat de les Illes Balears)Carretera de Valldemossa km 7.5 07122 Palma de Mallorca Spain Institute of Life Science Catholic University of Louvain Place de l'Université 1 B-1348 Louvain-la-Neuve Belgium

Plant water use efficiency(WUE) is becoming a key issue in semiarid areas, where crop production relies on the use of large volumes of water. Improving WUE is necessary for securing environmental sustainability of food production in these areas. Given that climate change predictions include increases in temperature and drought in semiarid regions,improving crop WUE is mandatory for global food production. WUE is commonly measured at the leaf level, because portable equipment for measuring leaf gas exchange rates facilitates the simultaneous measurement of photosynthesis and transpiration. However,when those measurements are compared with daily integrals or whole-plant estimates of WUE, the two sometimes do not agree. Scaling up from single-leaf to whole-plant WUE was tested in grapevines in different experiments by comparison of daily integrals of instantaneous water use efficiency [ratio between CO2assimilation(AN) and transpiration(E); AN/E] with midday AN/E measurements, showing a low correlation, being worse with increasing water stress. We sought to evaluate the importance of spatial and temporal variation in carbon and water balances at the leaf and plant levels. The leaf position(governing average light interception) in the canopy showed a marked effect on instantaneous and daily integrals of leaf WUE. Night transpiration and respiration rates were also evaluated, as well as respiration contributions to total carbon balance. Two main components were identified as filling the gap between leaf and whole plant WUE: the large effect of leaf position on daily carbon gain and water loss and the large flux of carbon losses by dark respiration. These results show that WUE evaluation among genotypes or treatments needs to be revised.

关键词： Water use Drought Intrinsic water use efficiency 13C Instantaneous water use efficiency Whole plant water use efficiency

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Safety, reliability and risk analysis

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2009年

作者： martorell Sebástian.

Includes bibliographical references and index.

ISBN: (纸本)9780415485135;0415485134

Includes bibliographical references and index.

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来源：畅想之星图书光盘版（南... 评论

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Involvement of Thromboxane A2 in the Acetylcholine-induced response in rat *** of endogenous male sex hormones

Involvement of Thromboxane A2 in the Acetylcholine-induced r...

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第十五届国际药理学大会

作者： martorell Aina Blanco-Rivero Javier Balfagon Gloria Ferrer Mercedes Departamento de Fisiologia Fac. Medicina. UAM Departamento de Fisiologia Fac. Medicina. UAM Departamento de Fisiologia Fac. Medicina. UAM Departamento de Fisiologia Fac. Medicina. UAM

＜正＞ This study investigates whether endogenous male sex hormones affect the participation of thromboxane （TXA2） in the acetylcholine （Ach）-induced response in rat aorta. For this purpose, aorta from control and orchidectomized male Sprague Dawley rats were used to analyze: （1） vascular response to Ach;（2） vascular response to the TXA2 mimetic U-46619 and, （3） the basal and Ach stimulated production of TXB2, the stable TXA2 metabolite. The Ach-induced relaxation was unaltered by the TXA2 synthesis inhibitor, furegrelate, in arteries from control rats while was increased in aortas from orchidectomized rats. In intact vessels, the concentration dependent contraction induced by U-46619 was similar in arteries from both rat groups. The basal and Ach-stimulated TXB2 release was increased in arteries from orchidectomized animals. These results show that TXA2 production is increased in aortas from orchidectomized rats compared to their controls, and that this prostanoid is functionally involved in the vasodilator response to Ach only in arteries from orchidectomized rats.

关键词： Orchidectomy TXA2, rat aorta

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The Global Crisis and Academic Communication： The Challenge of Social Networks in Research

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通讯和计算机（中英文版） 2013年第8期10卷 1031-1041页

作者： Sandra martorell Femando Canet Department of Media Communication Information System and Art History Polytechnic University of Valencia Valencia 46022Spain

The global economic crisis is seriously affecting academic research. The situation is provoking some big changes and an urgent need to seek alternatives to traditional models. It is as if the academic community was reinventing itself; and this reinvention is happening online. Faced with a lack of funding, researchers have determined to help each other develop their projects and they are doing so on social knowledge networks that they have created for this mission. The purpose of this paper is to analyze different social networks designed for academic online research. To this end, we have made a selection of these networks and established the parameters for their study in order to determine what they consist of, what tools they make use of, what advantages they offer and the degree to which they are bringing about a revolution in how research is carried out. This analysis is conducted from both a qualitative and a quantitative perspective, allowing us to identify the percentage of these networks that approach what would be the ideal social knowledge network. As we will be able to confirm, the closer they are to this ideal, the more effective they will be and the better future they will have, which will also depend on the commitment of users to participation and the quality of their contributions.

关键词：社会网络学术交流学术研究知识网络经济危机研究人员学术界理想

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