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Molecular Docking and Evaluation of Antileishmania Activity of a Ruthenium Complex with Epiisopiloturine and Nitric Oxide

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Journal of Biosciences and Medicines 2020年第5期8卷 42-53页

作者： Joabe Lima Araújo Ruan sousa Bastos Gardênia Taveira Santos Michel Muálem de Moraes Alves Kayo Alves Figueiredo lucas aires de sousa Ionara Nayana Gomes Passos Fernando Aécio de Amorim Carvalho Francisco das Chagas Alves Lima Jefferson Almeida Rocha Postgraduate Program in Nanoscience and Nanobiotechnology Department of Genetics and Morphology University of Brasília Brasília DF Brazil Research Group in Natural Sciences and Biotechnology Department of Natural Sciences/Chemistry Federal University of Maranhao Grajaú MA Brazil Research Group in Medicinal Chemistry and Biotechnology QUIMEBIO Federal University of Maranhao Sao Bernardo MA Brazil Postgraduate Program in Medicinal Chemistry and Molecular Modeling Federal University of Pará Belém PA Brazil department of Nursing State University of Maranhao Colinas MA Brazil department of Veterinary Morphophysiology Federal University of Piauí Teresina PI Brazil department of Health Federal Institute of Education Science and Technology of Piauí Teresina PI Brazil Postgraduate Program in Materials Science Center for Social Sciences Health and Technology Federal University of Maranhao Imperatriz MA Brazil department of Biochemistry and Pharmacology Federal University of Piauí Teresina PI Brazil department of Chemistry Quantum Computational Chemistry Laboratory Federal University of Piauí Teresina PI Brazil

Leishmaniasis is an infectious disease that affects both animals and humans, caused by flagellated parasites belonging to the genus Leishmania. The disease is estimated to reach about 700,000 to 1 million people, causing the deaths of 20 to 30,000 individuals annually. Thus, the present study aims to perform molecular docking tests and evaluation of antileishmania activity in vitro of a ruthenium complex with epiisopiloturine and nitric oxide. AutoDockTools-1.5.6 software was used to perform molecular docking tests. Molecular targets were considered rigid, and Epiruno2 considered flexible. The genetic algorithm Lamarckian (AGL) with global search and pseudo-Solis and Wets with local search were the methods adopted in the docking. The most promising results of molecular interaction were achieved in the targets Pteridine reductase and UDP-glucose Pyrophosphorylase with rates of -10.68 Kcal·mol-1 and -10.51 Kcal·mol-1, respectively. This demonstrates that Epiruno2 has molecular affinity with the targets of L. major. In vitro assays prove the antileishmania activity of the complex in the face of promastigote forms with inhibition of growth, concluding through this study that the Epiruno2 complex has antileishmania activity.

关键词： Molecular Docking Simulation Neglected Diseases Leishmania major

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Effect of slake durability on time dependent swelling behavior of red-bed siltstone in Sichuan Basin

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Journal of Mountain Science 2024年第9期21卷 3123-3138页

作者： JIA Qinji Ruben Angel GALINDO aires LIU Xiaoming XU Haifeng department of Geotechnical Engineering College of Civil EngineeringHunan UniversityChangsha 410082China Escuela de Caminos Canales y PuertosUniversidad Politécnica de MadridMadrid 28040Spain

The swelling behavior of red-bed rocks is a significant factor in the abnormal uplift of subgrades for high-speed railways constructed on the red stratum in the Sichuan Basin,*** prime objective of this paper is to investigate the impact of mineralogical composition,moisture content,and overburden load on the time-dependent unconfined and oedometric swelling behavior of red-bed siltstone in the context of differences in the slake *** samples were prepared for the swelling test,with eleven used for the unconfined swelling and slake index tests and nine for the oedometric swelling *** temporal dependency of swelling is characterized by the viscosity coefficient of water absorption in a proposed swelling *** indicate that the swelling deformation of red-bed rocks is due to a combination of hydration swelling within the rock matrix and crack expansion caused by air *** the unconfined swelling test,the final axial swelling strain of red-bed rocks decreases linearly with increasing slake index,while the viscosity coefficient increases exponentially with the slake *** the oedometric swelling test,red-bed rocks with lower slake durability show greater sensitivity to lateral constraint and overburden load compared to those with higher slake durability.

关键词： Rock swelling Slake durability Time effect Unconfined swelling test Oedometric swelling test

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Bird species present in urban parks are more colorful than urban avoiders:A test in the Argentinian Pampas

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Avian Research 2024年第1期15卷 22-26页

作者： lucas M.Leveau departamento de Ecología Genetica y EvolucionFacultad de Ciencias Exactas y NaturalesUniversidad de Buenos Aires-IEGEBA(CONICET-UBA)Intendente Güiraldes 2160Ciudad UniversitariaC1428EGABuenos AiresArgentina

Bird plumage color has been assessed as a possible trait driving the presence of bird species in urban *** some species can see the ultraviolet(UV) spectrum,the mentioned studies did not take into account UV reflectance when characterizing bird *** study aimed to use a recent database of the colorfulness in passerines that incorporated the UV spectrum to compare bird colorfulness and other traits between urban parks and rural areas in Central-East *** in urban parks were surveyed in 51 parks in 6 cities during breeding and non-breeding seasons.A list of Passeriformes species from parks was created,and a list of urban avoider species was created from the *** traits were body mass,clutch size,migratory status,nesting site,diet and habitat breadth,and plumage colorfulness.A total of 85 species were detected in the regional pool,of which 30 species were detected in urban *** species present in urban parks were more colorful than bird species only present in rural *** addition,bird presence in urban parks was positively related to their regional frequency and diet ***,urban presence was related to nesting on trees and buildings,whereas species not present in urban parks nested on the *** results obtained showed that bird color is significantly associated with presence of bird species in urban parks.

关键词： Avian Filter Phenotype Selection Ultraviolet

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Effect of Aspergillus niger prolyl endopeptidase in patients with celiac disease on a long-term gluten-free diet

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World Journal of Gastroenterology 2024年第11期30卷 1545-1555页

作者： Juan Pablo Stefanolo Verónica Segura Martina Grizzuti Abel Heredia Isabel Comino Ana Florencia Costa Roberto Puebla María Paz Temprano Sonia Isabel Niveloni Gabriel de Diego María E Oregui Edgardo Gustavo Smecuol Mauricio C de Marzi Elena F Verdú Carolina sousa Julio César Bai Small Bowel Section Department of MedicineGastroenterology Hospital of Buenos Aires“Dr.C.Bonorino Udaondo”Buenos Aires 1264Argentina department of Microbiology and Parasitology Faculty of PharmacyUniversity of SevilleSeville 41080Spain department of Medicine Dr.C.Bonorino Udaondo Gastroenterology HospitalBuenos Aires 1264Argentina Basic and Applied Research Group in Immunology and Bioactives(GIBAIB) Institute of Ecology and Sustainable Development(INEDES)National University of LujanLuján 6700Buenos AiresArgentina department of Medicine Farncombe Family Digestive Health Research InstituteMcMaster UniversityHamilton L8S 4L8OntarioCanada Facultad de Medicina Universidad del SalvadorBuenos Aires C1051ABBArgentina

BACKGROUND The gluten-free diet(GFD)has limitations,and there is intense research in the development of adjuvant *** To examine the effects of orally administered Aspergillus niger prolyl endopeptidase protease(AN-PEP)on inadvertent gluten exposure and symptom prevention in adult celiac disease(CeD)patients following their usual *** This was an exploratory,double-blind,randomized,placebo-controlled trial that enrolled CeD patients on a long-term *** a 4-wk run-in period,patients were randomized to 4 wk of two AN-PEP capsules(GliadinX;AVI Research,LLC,United States)at each of three meals per day or *** endpoints were:(1)Average weekly stool gluten immunogenic peptides(GIP)between the run-in and end of treatments and between AN-PEP and placebo;(2)celiac symptom index(CSI);(3)CeD-specific serology;and(4)quality of *** samples were collected for GIP testing by ELISA every Tuesday and Friday during run-ins and *** Forty patients were randomized for the intention-to-treat analysis,and three were excluded from the per-protocol ***,628/640(98.1%)stool samples were *** was undetectable(0.32μg/g)to potentially cause mucosal *** GIP concentration in the AN-PEP arm was 44.7%lower than in the run-in ***-third of patients exhibiting GIP>0.08μg/g during run-in had lower or undetectable GIP after AN-PEP *** with the run-in period,the proportion of symptomatic patients(CSI>38)in the AN-PEP arm was significantly lower(P<0.03).AN-PEP did not result in changes in specific *** This exploratory study conducted in a real-life setting revealed high adherence to the *** AN-PEP treatment did not significantly reduce the overall GIP stool ***,given the observation of a significantly lower prevale

关键词： Celiac disease Aspergillus niger prolyl endoprotease Gluten immunogenic peptides Trial Symptoms Real-life trial

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Grasslands Response to Livestock Grazing Intensity in the Austral Pampas(Argentina):Testing the Intermediate Disturbance Hypothesis

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Phyton-International Journal of Experimental Botany 2024年第8期93卷 2037-2050页

作者： Ana Elena de Villalobos María Andrea Long Grupo de Investigación en Ecosistemas de Pastizal(GIEP) CERZOSCONICETBahía Blanca8000Argentina departamento de Biología Bioquímica y FarmaciaUniversidad Nacional del SurBahía Blanca8000Argentina

Livestock grazing has a significant impact on natural grasslands,with approximately one-third of the world’s land area dedicated to this *** 20%of global grasslands are highly degraded due to overgrazing,affecting their productivity and conservation *** practices are required to ensure sustainable livestock production that supports *** Intermediate Disturbance Hypothesis(IDH)suggests that environments with moderate levels of disturbance exhibit a higher species *** grazing can reduce the dominance of certain species,thereby enhancing plant ***,concerns arise regarding the increase of exotic and unpalatable species under moderate grazing levels,complicating grassland conservation *** impact of livestock grazing on the functional structure of grasslands depends on factors such as grazing intensity,livestock species,and environmental *** in grazing intensity may increase specific and functional diversity under moderate grazing,potentially masking the presence of invasive exotic *** the Austral Pampas(Pampean phytogeographic province,Buenos aires,Argentina),grasslands face various pressures from domestic livestock grazing that endanger their integrity if not properly ***,our study aims to investigate potential differences in species richness and diversity,functional diversity,exotic plant abundance,and the number and distribution of plant functional groups across varying grazing *** IDH is utilized as a tool to regulate livestock pressure for grassland *** and functional diversity indices were used to assess the impact of grazing on grassland *** grazing increased species and functional diversity,while intensively grazed or ungrazed areas showed reduced *** presence influenced the balance between native and exotic plants,with ungrazed areas having higher native plant abundance and grazed areas exhibiti

关键词： Natural grasslands grazing effects disturbance specific and functional diversity

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Noninvasive Ventilation Interfaces in the Treatment of Acute Respiratory Insufficiency: A Critical Review

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Open Journal of Emergency Medicine 2024年第3期12卷 95-103页

作者： Andréa Nóbrega Cirino Nogueira Chakira Torres Lima Renata dos Santos Vasconcelos Suzy Maria Montenegro Pontes Arnaldo aires Peixoto Junior Renan Magalhães Montenegro Junior Clinical Research Unit Walter Cantdio University Hospital Federal University of Cear/EBSERH Fortaleza Brazil

Background: Noninvasive ventilation (NIV) is an important therapeutic modality for the treatment of acute respiratory failure (ARF). In this review, we critically analyze randomized controlled trials on the most used NIV interfaces in the treatments of ARF. Methods: The searches were conducted in the Medline, Lilacs, PubMed, Cochrane, and Pedro databases from June to November 2021. The inclusion criteria were Randomized clinical trials (RCTs) published from 2016 to 2021 in Portuguese, Spanish, or English and involving adults (aged ≥ 18 years). The eligibility criteria for article selection were based on the PICO strategy: Population—Adults with ARF;Intervention—NIV Therapy;Comparison—Conventional oxygen therapy, high-flow nasal cannula (HFNC) oxygen therapy, or NIV;Outcome—improvement in ARF. The search for articles and the implementation of the inclusion criteria were independently conducted by two researchers. Results: Seven scientific articles involving 574 adults with ARF due to various causes, such as chest trauma, decompensated heart failure, coronavirus disease 2019 (COVID-19), and postoperative period, among others, were included. The interfaces cited in the studies included an oronasal mask, nasal mask, full-face mask, and helmet. In addition, some favorable outcomes related to NIV were reported in the studies, such as a reduction in the rate of orotracheal intubation and shorter length of stay in the ICU. Conclusions: The most cited interfaces in the treatment of ARF were the oronasal mask and the helmet.

关键词： Noninvasive Ventilation Respiratory Insufficiency Respiration Artificial Continuous Positive Airway Pressure

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手性指数的研究及其应用

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计算机与应用化学 2008年第6期25卷 733-736页

作者：张庆友 Joao aires-de-sousa 许禄河南大学化学化工学院河南开封475001 里斯本新大学科学技术学院化学系里斯本2829-516 中国科学院长春应用化学研究所吉林长春130022

该工作对手性化合物的构效关系进行了研究,其内容包括:(1)对二维拓扑指数A_(mi)进行了扩展,即在指数的衍生中加入手性碳原子的因素,使之成功地应用于14个手性化合物活性的预测;(2)描述了构象独立的手性指数(CICC法)和构象依赖的手性指数... 详细信息

该工作对手性化合物的构效关系进行了研究,其内容包括:(1)对二维拓扑指数A_(mi)进行了扩展,即在指数的衍生中加入手性碳原子的因素,使之成功地应用于14个手性化合物活性的预测;(2)描述了构象独立的手性指数(CICC法)和构象依赖的手性指数(CDCC法),采用CDCC和CICC预测了80个二级醇的~1H NMR化学位移差的符号,并由此可以确定该类化合物的绝对构型;(3)描述了原子构象依赖的手性指数(aCDCC),并将这种方法用于手性仲醇的α-碳原子的^(13)C NMR在不同手性溶剂中的化学位移差的预测,获得了满意的结果.

关键词：手性构效关系研究手性拓扑指数构象独立手性指数构象依赖手性指数原子构象依赖手性指数

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基于电负性的构象依赖手性指数及其应用

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分析化学 2011年第2期39卷 257-260页

作者：张庆友李静亚 aires-de-sousa Joo 许禄冷吉燕河南大学化学化工学院环境与分析科学研究所里斯本新大学科学技术学院化学系中国科学院长春应用化学研究所吉林大学第一临床医院

构象依赖手性指数衍生于分子的三维结构信息和原子的性质,无论分子中是否包含手性中心,它均能区分对映体,因而不依赖于手性中心,是通用的手性描述符。本研究采用σ和π的残余电负性之和作为原子的属性,生成构象依赖手性指数,并将该手性... 详细信息

构象依赖手性指数衍生于分子的三维结构信息和原子的性质,无论分子中是否包含手性中心,它均能区分对映体,因而不依赖于手性中心,是通用的手性描述符。本研究采用σ和π的残余电负性之和作为原子的属性,生成构象依赖手性指数,并将该手性指数应用于一个包含80个手性仲醇的数据集和该仲醇与(R)-MTPA酯化反应产物的1H NMR化学位移。由此,能够正确识别训练集的60个手性仲醇的96.7%,正确预测测试集的全部20种化合物,整个数据集的交叉验证结果为91.3%。

关键词：构象依赖手性指数电负性仲醇核磁共振化学位移

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A wood-wood joining system suitable for digital fabrication and its application in the design of a“wood-only”spatial modulea

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Frontiers of Architectural Research 2023年第3期12卷 523-540页

作者： Antonio Jesús de-los-aires-Solís Francisco Gonzalez-Quintial Doctoral School.University of the Basque Country UPV/EHULeioa 48940Spain department of Architecture.University of the Basque Country UPV/EHULeioa 48940Spain

This paper describes a wood-wood spatial joining system adapted to digital fabrication which has been designated the“Spatial Masterkey”.The wood stereotomy of the joints between the different pieces that make up this joining system is inspired by a three-dimensional puzzle called“snowflake”.The production process used in the masterkey system can be carried out using only a 3-axis CNC milling machine—a relatively affordable and easily accessible *** using digital manufacturing for the execution of wood-wood joints,several benefits are obtained including faster machining and greater cutting precision and uniformity in the products *** advantages make this joining system both economically competitive and environmentally ***,the versatility of this joining system means that its configuration can be adapted to a wide range of casuistry of encounters between members,which means that it can be used for a number of spatial *** includes,but is not limited to,the spatial module presented in this document.

关键词： Wood-wood joinery Digital fabrication 3-Axis CNC Spatial module Sustainability Burr puzzle

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Microglial exosomes in retinal neuroinflammation: focus in glaucoma

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Neural Regeneration Research 2021年第9期16卷 1801-1802页

作者： Ines Dinis aires Ana Raquel Santiago University of Coimbra Coimbra Institute for Clinical and Biomedical Research(iCBR)Faculty of MedicineCoimbraPortugal University of Coimbra Center for Innovative Biomedicine and Biotechnology(CIBB)CoimbraPortugal Clinical Academic Center of Coimbra(CACC) CoimbraPortugal Association for Innovation and Biomedical Research on Light and Image(AIBILI) CoimbraPortugal

Glaucoma is a leading cause of irreversible blindness, expected to affect 140 million people worldwide by the year 2040. The pathophysiology of glaucoma involves retinal ganglion cell loss, optic nerve atrophy and cupping of the optic disk, culminating in visual field loss(Boia et al., 2020). Glaucoma is a multifactorial disease in which increased intraocular pressure is the main risk factor.

关键词： glaucoma inflammation al.

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