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designing Artemisinins with Antimalarial Potential, Combining Molecular Electrostatic Potential, Ligand-Heme Interaction and Multivariate Models

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Computational Chemistry 2023年第1期11卷 1-23页

作者： Josué de Jesus Oliveira Araújo ricardo morais de miranda Jeferson Stiver Oliveira de Castro Antonio Florêncio de Figueiredo Ana Cecília Barbosa Pinheiro Sílvia Simone dos Santos morais Marcos Antonio Barros dos Santos Andréia de Lourdes Ribeiro Pinheiro Andréia de Lourdes Ribeiro Pinheiro Fábio dos Santos Gil Heriberto Rodrigues Bitencourt Gustavo Nery Ramos Alves José Ciríaco Pinheiro Laboratório de Química Teórica e Computacional Universidade Federal do Pará Belém PA Brasil Instituto Federal de Educaç &atilde o Ciência e Tecnologia do Pará Belém PA Brasil Universidade do Estado do Amapá Macapá AP Brasil Fundaç &atilde o Santa Casa de Misericórdia do Pará Belém PA Brasil Universidade do Estado do Pará Barcarena PA Brasil departamento de Biologia Universidade do Estado do Maranh&atilde o S&atilde o Luís MA Brasil Laboratório de Síntese Organica Universidade Federal do Pará Belém PA Brasil

Artemisinins tested against W-2 strains of malaria falciparum are investigated with molecular electrostatic potential (MEP), in an attempt to identify key features of the compounds that are necessary for their activities, as well as to investigate likely interactions with the receptor in a biological process and to use that information to propose new molecules. In order to discover the best geometry involving the ligand-receptor complexes (heme) studied and help in the proposition of the new derivatives, molecular simulations of interactions between the most negative charged region around the peroxide and heme locates (the ones around the Fe2+ ion) were carried out. In addition, PCA (principal components analysis), HCA (hierarchical cluster analysis), SDA (stepwise discriminant analysis), and KNN (K-nearest neighbor) multivariate models were employed to investigate which descriptors are responsible for the classification between the higher and lower antimalarial activity of the compounds, and also this information was used to propose new potentially active molecules. The information accumulated in studies of MEP, molecular docking, and multivariate analysis supported the proposal of new structures with potential antimalarial activities. The multivariate models constructed were applied to the new structures and indicated numbers 19 and 20 as the most prominent for syntheses and biological assays.

关键词： Artemisinins Antimalarial Potential Molecular Electrostatic Potential Ligand-Heme Interaction Multivariate Models

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Considerations for the Conduction and Interpretation of FAIRness Evaluations

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Data Intelligence 2020年第1期2卷 285-292页

作者： ricardo de miranda Azevedo Michel Dumontier Institute of Data Science Maastricht UniversityUniversiteitssingel 60Maastricht 6229 ERThe Netherlands

The FAIR principles were received with broad acceptance in several scientific ***,there is still some degree of uncertainty on how they should be *** self-report questionnaires have been proposed to assess the implementation of the FAIR ***,the FAIRmetrics group released 14,general-purpose maturity for representing ***,these metrics were conducted as open-answer ***,these metrics have been implemented into a software that can automatically harvest metadata from metadata providers and generate a principle-specific FAIRness *** so many different approaches for FAIRness evaluations,we believe that further clarification on their limitations and advantages,as well as on their interpretation and interplay should be considered.

关键词： FAIR metrics FAIR principles FAIR data FAIRness Implementation Maturity indicators Scientific community

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Epidemiology and Clinical Features of Mycobacterium avium Complex Pulmonary Disease in a Brazilian Amazon Cohort

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Advances in Microbiology 2024年第6期14卷 287-302页

作者： Jose Tadeu Colares Monteiro Adriana Rodrigues Barretto Ruan Seguin Azevedo Quaresma Bianca miranda Gouveia Ismari Perini Furlaneto Victória Menezes da Costa Yan Corrêa Rodrigues Layana Rufino Ribeiro ricardo J. de Paula Souza e Guimarães Alex Brito Souza Ana Roberta Fusco da Costa Karla Valéria Batista Lima Joao de Barros Barreto University Hospital Federal University of Par Belm Brazil Center for Biological and Health Sciences Ph.D. Program in Parasitic Biology in the Amazon Region (PPGBPA) State University of Par (UEPA) Belm Brazil department of Medicine Centro Universitrio do Par CESUPA Belm Brazil Bacteriology and Mycology Section Evandro Chagas Institute (SABMI/IEC) Ministry of Health Ananindeua Brazil Geoprocessing Laboratory Evandro Chagas Institute/SVSA/MS Ananineua Brazil

The incidence of Mycobacterium avium complex pulmonary disease (MACPD) has been globally increasing. The present study aims to provide a comprehensive analysis of clinical characteristics and treatment response among patients in the Amazon region of Brazil and conduct a retrospective cohort study at a prominent referral hospital in the State of Par, Brazil, from 2012 to 2020. The M. avium group represented 58.9% of cases, followed by M. intracellulare (35.7%), M. colombiense (3.6%), and M. chimaera (1.8%). The majority of patients (73.2%) were female and with an average age of 63 years. Primary clinical manifestations included persistent cough and sputum production. The Charlson comorbidity index (CCI) averaged 2.47, with 36.3% of patients having a CCI score equal to higher than 3. Notably, over 70% of patients had received treatment for pulmonary tuberculosis before initiating treatment for MAC infection. The fibrocavitary radiologic form was the most prevalent (55.4%), frequently exhibiting a bilateral distribution (53.6%). Antimicrobial susceptibility revealed a significant prevalence of MAC resistance to drugs in the therapeutic regimen. despite this, most of the patients experienced clinical improvement (50%). In conclusion, this study highlights a higher prevalence of MAC infections among middle-aged women, with a history of pulmonary tuberculosis treatment and presenting the fibrocavitary radiological form was predominant.

关键词： MACDP Nontuberculous Mycobacteria Mycobacterium avium Lung Disease

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Leaf water potential and gas exchange of eucalypt clonal seedlings to leaf solar protectant

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Journal of Forestry Research 2019年第1期30卷 57-64页

作者： Talita miranda Teixeira Xavier José Eduardo Macedo Pezzopane ricardo Miguel Penchel José ricardo Macedo Pezzopane departamento de Ciências Florestais e da Madeira Universidade Federal do Espírito Santo Fibria Celulose S.A Rodovia General Euryale Jesus Zerbini Embrapa Pecuária Sudeste

This experiment was carried out in acclimatized greenhouses with seedlings of two hybrid clones of Eucalyptus urophylla×Eucalyptus grandis. A sunscreen protector consisting of 62.5% calcium carbonate was sprayed on the seedlings at weekly intervals. Water stress was induced by suspending irrigation until the soil reached 30% available water and water was then replaced so that it returned to field capacity. Gas exchange and leaf water status were measured after 50 days. The experiment was set up in a 4×2 factorial randomized block design in four distinct environments:(1) temperatures less than 21.2℃ and vapor pressure deficit of 0.15 kPa;(2) intermediate temperatures of 24.2℃ and vapor pressure deficit of 0.69 kPa;(3) high temperatures of 27.0℃ and high vapor pressure deficit of 1.4 kPa; and,(4) high temperature of 27.0℃ and vapor pressure deficit below 1.10 kPa. Two leaf sun protector treatments were used, with five replications each. High atmospheric demand acted as a stress factor for the seedlings during the initial growth *** of leaf sunscreen protector provided beneficial effects in maintaining optimum water status and gas exchanges of the plants under water stress.

关键词： Eucalyptus urophylla×Eucalyptus grandis Calcium carbonate Water stress Atmospheric demand

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Effects of meal size and proximal-distal segmentation on gastric activity

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World Journal of Gastroenterology 2010年第46期16卷 5861-5868页

作者： Madileine F Américo Marjorie V Ietsugu Fernando G Romeiro Luciana A Corá ricardo B Oliveira José ricardo A miranda department of Physics and Biophysics IBBUNESP-Sao Paulo State University Institute of Biological Sciences and Health ICBSUFMT-University of Mato Grosso department of Clinical Medicine FMBUNESP-Sao Paulo State University department of Clinical Medicine FMRPUSP-University of So Paulo UNCISAL-Alagoas State University of Health Sciences

AIM:To evaluate the effects of meal size and three segmentations on intragastric distribution of the meal and gastric motility,by ***:Twelve healthy volunteers were randomly assessed,twice,by *** test meal consisted of 60 or 180 mL of yogurt labeled with 64 MBq 99m Tc-tin *** and posterior dynamic frames were simultaneously acquired for 18 min and all data were analyzed in *** proximal-distal segmentations using regions of interest were adopted for both ***:Intragastric distribution of the meal between the proximal and distal compartments was strongly influenced by the way in which the stomach was divided,showing greater proximal retention after the 180 *** important finding was that both dominant frequencies (1 and 3 cpm) were simultaneously recorded in the proximal and distal stomach;however,the power ratio of those dominant frequencies varied in agreement with the segmentation adopted and was independent of the meal ***:It was possible to simultaneously evaluate the static intragastric distribution and phasic contractility from the same recording using our scintigraphic approach.

关键词： Gastric motility Phasic contractions Proximal stomach Scintigraphy Meal size

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Efficient metallization of magnetite concentrate by reduction with agave bagasse as a source of reducing agents

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International Journal of Minerals,Metallurgy and Materials 2021年第4期28卷 603-611页

作者： Diana Cholico-González NoemíOrtiz Lara Mario Alberto Sánchez miranda ricardo Morales Estrella Ramiro Escudero García Carlos ALeón Patiño CONACYT-Metallurgy and Materials Research Institute Michoacana University of San Nicolás de HidalgoMorelia CP 58030Mexico Metallurgy and Materials Research Institute Michoacana University of San Nicolás de HidalgoMorelia CP 58030Mexico

The reduction behavior and metallization degree of magnetite concentrate with agave bagasse were investigated in an inert *** effects of temperature,biomass content,and residence time on reduction experiments and metallization degree were investigated by X-ray diffraction and scanning electron *** with other types of biomass,agave bagasse had lower contents of nitrogen,sulfur,and ash.X-ray diffraction analysis showed that the metallization degree improved with increasing temperature and biomass *** metallization was achieved at 1100℃ for 30 min with 65:35 and 50:50 ratios of the magnetite concentrate to the agave *** results demonstrate that agave bagasse promotes the efficient metallization of magnetite concentrate without the external addition of a reducing ***,this biomass is a technical suitable alternative to replace fossil fuels in steelmaking.

关键词： magnetite concentrate agave bagasse biomass reduction metallization degree

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Experimental salt cavern in offshore ultra-deep water and well designevaluation for CO_(2) abatement

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International Journal of Mining Science and Technology 2019年第5期29卷 641-656页

作者： Alvaro Maia da Costa Pedro V.M.Costa Antonio C.O.miranda Mariana B.R.Goulart Okhiria D.Udebhulu Nelson F.F.Ebecken ricardo C.Azevedo Sérgio M.de Eston Giorgio de Tomi Andre B.Mendes Julio R.Meneghini Kazuo Nishimoto Claudio Mueller Sampaio Camila Brandao Alexandre Breda University of Sao Paulo(USP) Sao Paulo 01000-000Brazil Modecom-Technology in Geomechanics and Computing Modeling Rio de Janeiro 27570-000Brazil department of Civil and Environment Engineering University of Brasília(UnB)Brasília 70000-000Brazil COPPE Federal University of Rio de JaneiroRio de Janeiro 27570-000Brazil Technology Division of Shell Shell BrazilRio de Janeiro 27570-000Brazil

This paper presents a proposal for an experimental salt cavern in offshore ultra-deep water for CO2 abatement,including the instrumentation plan and well conceptual design evaluated for carbon capture and storage(CCS)*** studies are based on applied computational mechanics associated with field experimentation that has contributed to the technical feasibility of the underground potash mine at the State of Sergipe in *** knowhow allowed the stability analysis of several salt caverns for brine production at the State of Alagoas in Brazil and to the drilling through stratified thick layers of salt of the pre-salt reservoirs in Santos ***,this knowledge has been applied in the design of onshore and offshore salt caverns opened by dissolution for storage of natural gas and *** geomechanical study,through the application of computational mechanics,of offshore giant salt caverns of 450 m high by 150 m in diameter,shows that one cavern can store about 4 billion Sm3 or 7.2 million tons of *** the construction of the giant cavern,which will be the first gas storage offshore in the world,it has been decided to develop an experimental one,with smaller size,to obtained field *** experimental cavern will allow the calibration of parameters to be used in the structural integrity analysis of the cavern and well for storage of natural gas which is rich in CO2 under high pressure.

关键词： Salt cavern Pre-salt reservoir Geomechanical study Carbon capture and storage

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Sorafenib after Arterial Chemoembolization in Child-Pugh A and B Cirrhotic Patients with Intermediate Hepatocellular Carcinoma: A Retrospective Analysis

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Journal of Cancer Therapy 2015年第3期6卷 286-292页

作者： Fernando Gomes Romeiro Luciana Yumi Odani Sigahi Matheus Alvarez Fabio da Silva Yamashiro Fábio Cardoso de Carvalho Leonardo Pelafsky Talles Bazeia Lima Letícia de Campos Franzoni José ricardo de Arruda miranda Giovanni Faria Silva Gastroenterology Division Department of Internal Medicine Faculdade de Medicina de Botucatu UNESP—Univ Estadual Paulista Sao Paulo Brazil Faculdade de Medicina de Botucatu UNESP—Univ Estadual Paulista Sao Paulo Brazil department of Physics and Biophysics Instituto de Biociências de Botucatu UNESP—Univ Estadual Paulista Sao Paulo Brazil Gastroenterology Division Department of Surgery and Orthopedics Faculdade de Medicina de Botucatu UNESP—Univ Estadual Paulista Sao Paulo Brazil

Introduction: Hepatocellular carcinoma (HCC) is a leading cause of mortality among cirrhotic patients, and current guidelines recommend single-treatment modalities according to patient and liver disease classifications. New studies have shown promising results from combining locoregional and systemic treatments, but most of them were limited to Child-Pugh A patients due to toxicity concerns. Aim: The objective of this study was to analyze survival rates of Child-Pugh A and B patients with intermediate HCC tumors treated with transarterial chemoembolization (TACE) followed by full-dose sorafenib usage. Material and methods: a retrospective analysis of 37 cirrhotic patients (Child-Pugh A and B rates = 23/14) treated with TACE and TACE followed by sorafenib usage (17 and 20 patients, respectively). Results: The mean survival was 379 days in the combined treatment group and 151 days in the single-treatment group (p = 0.007). There were no differences in survival according to the Child-Pugh classification. Conclusions: sorafenib after TACE can be an option for selected cirrhotic patients with intermediate HCC tumors if this combined approach is cautiously performed on an individualized schedule. Our results suggest that the Child-Pugh classification should not be a limitation to this combined treatment.

关键词： Hepatocellular Carcinoma Cirrhosis Arterial Chemoembolization Sorafenib

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Role of sex hormones in gastrointestinal motility in pregnant and non-pregnant rats

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World Journal of Gastroenterology 2016年第25期22卷 5761-5768页

作者： Juliana Fernandes Matos Madileine Francely Americo Yuri Karen Sinzato Gustavo Tadeu Volpato Luciana Aparecida Corá Marcos Felipe Freitas Calabresi ricardo Brandt Oliveira debora Cristina Damasceno Jose ricardo Arruda miranda Sao Paulo State University BotucatuSP 18618-970Brazil Instituto de Ciencias Biologicas e da Saude Federal University of Mato GrossoBarra do GarcasMT 78600-000Brazil Universidade Estadual de Ciencias da Saude de Alagoas MaceioAL 57010-300Brazil Sao Paulo University Ribeirao PretoSP 14049-900Brazil

AIM: To correlate gastric contractility, gastrointestinal transit, and hormone levels in non-pregnant(estrous cycle) and pregnant rats using noninvasive techniques. METHODS: Female rats(n = 23) were randomly divided into(1) non-pregnant,(contractility, n =6; transit, n = 6); and(2) pregnant(contractility, n = 5; transit, n = 6). In each estrous cycle phase or at 0, 7, 14, and 20 d after the confirmation of pregnancy, gastrointestinal transit was recorded by AC biosusceptometry(ACB), and gastric contractility was recorded by ACB and electromyography. After each recording, blood samples were obtained for progesterone and estradiol determination. RESULTS: In the estrous cycle, despite fluctuations of sex hormone levels, no significant changes in gastrointestinal motility were observed. Days 7 and 14 of pregnancy were characterized by significant changes in the frequency of contractions(3.90 ± 0.42 cpm and 3.60 ± 0.36 cpm vs 4.33 ± 0.25 cpm) and gastric emptying(168 ± 17 min and 165 ± 15 min vs 113 ± 15 min) compared with day 0. On these same days, progesterone levels significantly increased compared with control(54.23 ± 15.14 ng/m L and 129.96 ± 30.52 ng/mL vs 13.25 ± 6.31 ng/mL). On day 14, we observed the highest level of progesterone and the lowest level of estradiol compared with day 0(44.3 ± 15.18 pg/mL vs 24.96 ± 5.96 pg/mL). CONCLUSION: Gastrointestinal motility was unaffected by the estrous cycle. In our data, high progesterone and low estradiol levels can be associated with decreased contraction frequency and slow gastric emptying.

关键词： Reproductive physiological process Sex hormones Gastrointestinal motility Magnetic fields Gastric emptying

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Implementing into GIS a Tool to Automate the Calculation of Physiographic Parameters of River Basins

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Open Journal of Modern Hydrology 2013年第2期3卷 67-74页

作者： Roberto Franco-Plata Carlos miranda-Vázquez Héctor Solares-Hernández Luis ricardo Manzano-Solís Khalidou M. Ba José L. Expósito-Castillo Faculty of Geography Autonomous University of the State of Mexico Toluca Mexico Inter-American Center of Water Resources Autonomous University of the State of Mexico Toluca Mexico.

The physiographic characterization of a basin is a fundamental element as it defines the hydrological behavior of that basin. The present work deals with the development and implementation of a tool that allows calculating in an automated manner the physiographic parameters of a basin, as well as those of the surface runoff and main river, besides other graphic elements: hypsometric curve, equivalent rectangle and profile of the main river. Such a tool was developed under Visual Basic 6 programming language and the spatial geographic component ArcObjects by ESRI;they enabled the development of a library as a final product (.dll), which can be loaded and implemented in ArcMap software. In the methodology a Conceptual Model was established, from which it was possible to identify the requirements and methods to obtain the parameters, as well as the conception and implementation of the Logical Model that includes the specific functions and also the input structures, processes and data output. Finally, the tool was tested with actual data from El Caracol river basin, located in central-southern Mexico, which showed the easiness and usefulness of it, besides the effectiveness of the results, not leaving aside the time and resources saved by the user when characterizing a basin, compared with other conventional processes.

关键词： GIS Programming ArcObjects Visual Basic Physiography of Basin

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