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Analysis of 12 variants in the development of gastric and colorectal cancers

World Journal of Gastroenterology 2017年第48期23卷 8533-8543页

作者： Giovanna C Cavalcante Marcos AT Amador Andre M Ribeiro dos santos Darlen C Carvalho Roberta b Andrade Esdras Eb Pereira Marianne R Fernandes Danielle F Costa Ney PC santos Paulo P Assumpcao Andrea Ribeiro dos santos Sidney santos Laboratório de Genética Humana e Médica Universidade Federal do Pará Núcleo de Pesquisas em Oncologia Universidade Federal do Pará

AIM To evaluate the relation between 12 polymorphisms and the development of gastric cancer(GC) and colorectal cancer(CRC).METHODS In this study,we included 125 individuals with GC diagnosis,66 individuals with CRC diagnosis and 475 cancer-free individuals. All participants resided in the North region of brazil and authorized the use of their samples. The 12 polymorphisms(in CASP8,CYP2 E1,CYP19 A1,IL1 A,IL4,MDM2,NFKb1,PAR1,TP53,TYMS,UGT1 A1 and XRCC1 genes) were genotyped in a single PCR for each individual,followed by fragment analysis. To avoid misinterpretation due to population substructure,we applied a previously developed set of 61 ancestryinformative markers that can also be genotyped by multiplex PCR. The statistical analyses were performed in Structure v.2.3.4,R environment and SPSS *** After statistical analyses with the control of confounding factors,such as genetic ancestry,three markers(rs79071878 in IL4,rs3730485 in MDM2 and rs28362491 in NFKb1) were positively associated with the development of GC. One of these markers(rs28362491) and the marker in the UGT1 A1 gene(rs8175347) were positively associated with the development of CRC. Therefore,we investigated whether the joint presence of the deleterious alleles of each marker could affect the development of cancer and we obtained positive results in all analyses. Carriers of the combination of alleles RP1 + DEL(rs79071878 and rs28361491,respectively) are at 10-times greater risk of developing GC than carriers of other combinations. Similarly,carriers of the combination of DEL + RARE(rs283628 and rs8175347) are at about 12-times greater risk of developing CRC than carriers of other *** These findings are important for the comprehension of gastric and CRC development,particularly in highly admixed populations,such as the brazilian population.

关键词： Inflammatory processes Immune response Genomic and cellular stability Gastric cancer Colorectal cancer Amazon

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Design of N-11-Azaartemisinins Potentially Active against Plasmodium falciparum by Combined Molecular Electrostatic Potential, Ligand-Receptor Interaction and Models built with Supervised Machine Learning Methods

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Journal of biophysical Chemistry 2023年第1期14卷 1-29页

作者： Jeferson Stiver Oliveira de Castro José Ciríaco Pinheiro Sílvia Simone dos santos de Morais Heriberto Rodrigues bitencourt Antonio Florêncio de Figueiredo Marcos Antonio barros dos santos Fábio dos santos Gil Ana Cecília barbosa Pinheiro Instituto de Educação Ciência e Tecnologia do Pará Castanhal PA Brasil Laboratório de Química Teórica e Computacional Universidade Federal do Pará Belém PA Brasil Instituto Amazônia dos Saberes São Luís MA Brasil Universidade do Estado do Amapá Macapá AP Brasil Laboratório de Síntese Universidade Federal do Pará Belém PA Brasil Universidade do Estado do Pará Belém PA Brasil Fundação Santa Casa de Misericórdia do Pará Belém PA Brasil

N-11-azaartemisinins potentially active against Plasmodium falciparum are designed by combining molecular electrostatic potential (MEP), ligand-receptor interaction, and models built with supervised machine learning methods (PCA, HCA, KNN, SIMCA, and SDA). The optimization of molecular structures was performed using the b3LYP/6-31G* approach. MEP maps and ligand-receptor interactions were used to investigate key structural features required for biological activities and likely interactions between N-11-azaartemisinins and heme, respectively. The supervised machine learning methods allowed the separation of the investigated compounds into two classes: cha and cla, with the properties εb>LUMO+1b> (one level above lowest unoccupied molecular orbital energy), d(Cb>6b>-Cb>5b>) (distance between Cb>6b> and Cb>5b> atoms in ligands), and TSA (total surface area) responsible for the classification. The insights extracted from the investigation developed and the chemical intuition enabled the design of sixteen new N-11-azaartemisinins (prediction set), moreover, models built with supervised machine learning methods were applied to this prediction set. The result of this application showed twelve new promising N-11-azaartemisinins for synthesis and biological evaluation.

关键词： Antimalarial Design MEP Ligand-Receptor Interaction Supervised Machine Learning Methods Models built with Supervised Machine Learning Methods

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biofilm Formation and Virulence Genes in Clinical Isolates of Enterococcus faecalis

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Journal of biosciences and Medicines 2023年第7期11卷 29-36页

作者： Marilia Martins Manta bárbara de Azevedo Ramos Túlio Diego da Silva Maria Tereza dos santos Correia Department of biochemistry Biosciences Center Federal University of Pernambuco Recife Brazil Department of Antibiotics Federal University of Pernambuco Recife Brazil Northeast Center of Technology and Strategies (CETENE) Recife Brazil

Enterococcus faecalis is a Gram-positive bacterium commonly found in the gastrointestinal tract that can cause serious infections. Many enterococci have broad resistance to antibiotics including penicillin, cephalosporins, aminoglycosides and glycopeptides. There are several adaptation mechanisms that bacteria can undergo to become more resistant, among them is the formation of biofilm. Several genes have been linked to the increase in the capacity of biofilm formation by bacteria such as gelE, esp and asa1. The aim of this research was to evaluate the biofilm formation of 12 E. faecalis isolates collected in hospitals and a standard strain, as well as to evaluate the hydrophobicity of its membrane and the presence of virulence genes. All the isolates formed biofilm and the characteristics of their membrane were variable. In addition, the presence of at least one virulence gene was found in all the 12 isolates, and none of the genes in the standard strain, indicating the acquisition of these genes in the hospital environment. With this, we can conclude that there is a close relationship between biofilm formation, acquisition of antibiotic resistance and the presence of virulence genes.

关键词： Enterococci Gelatinase Esp Aggregating Substance Resistance

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J-A formulation: A finite element methodology for simulating superconducting devices

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Superconductivity 2023年第2期6卷 64-73页

作者： Gabriel dos santos bárbara Maria Oliveira santos Felipe Sass Flávio Goulart dos Reis Martins Guilherme Gonçalves Sotelo Rubens de Andrade Junior Federal Fluminense University Brazil State University of Rio de Janeiro Brazil Federal University of Rio de Janeiro Brazil

High‐temperature superconductors are a powerful technological option to be applied in the current scenario of energy *** applications include fault current limiters,power electrical cables,and electrical machines,for *** to the non‐linearities of superconductors,it is computationally costly to run real models of superconducting ***,it is of paramount importance to have a reliable and fast formulation to model superconducting *** paper proposes a new hybrid J‐A formulation to simulate superconducting *** new formulation is validated with 5 case studies,some of which are *** J‐A formulation agrees in all cases and has a smaller computation time when compared with the T‐A ***,due to the simple implementation,the proposed formulation allows the possibility of running the J and A formulations in the same order and presents itself as a potential feature to speed up and help the design of the superconducting devices.

关键词： High‐temperature superconductors Finite element method J‐A formulation

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Not yet defect-free: the current landscape for women in computational materials research

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npj Computational Materials 2023年第1期9卷 1342-1351页

作者： livia b.Pártay Erin G.Teich Rose K.Cersonsky Department of Chemistry University of WarwickCoventry CV47ALUnited Kingdom Department of Physics Wellesley College106 Central StreetWellesley 02481 MAUSA Department of Chemical and biological Engineering University of Wisconsin-Madison1415 Engineering DriveMadison 53706 WIUSA

INTRODUCTION“I really am not seeing how women are still considered disadvantaged in our field.”This phrase is heard all-too-often by woman scientists across many *** while attitudes on gender equity and parity have considerably improved in recent history,there are still measurable inequities stemming from systemic bias in the career progression,recognition,and perception of women in the sciences,including our sub-field of computational materials *** the obstacles to equity is in the interests of all of *** research inclusive is critical,not only from an ethical standpoint,but also for attracting and retaining dedicated and talented minds,enhancing the vibrancy of all fields,and nurturing a diverse range of ideas.

关键词： landscape attracting retaining

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Surface runoff and soil erosion in a natural regeneration area of the brazilian Cerrado

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International Soil and Water Conservation Research 2020年第2期8卷 124-130页

作者： Karina dos santos Falcao Elói Panachuki Felipe das Neves Monteiro Roniedison da Silva Menezes Dulce b.b.Rodrigues Jullian Souza Sone Paulo Tarso S.Oliveira Department of Agronomy State University of Mato Grosso do SulAgronomy DepartmentAquidauanaMS79200-000Brazil Federal University of Mato Grosso do Sul CxP 549Campo GrandeMS79070-900Brazil Department of Hydraulics and Sanitation Sao Carlos School of EngineeringUniversity of Sao PauloCxP.359Sao CarlosSP13566-590Brazil

The brazilian Cerrado has been converted to farmland,and there is little evidence that this expansion will decrease,mainly because agriculture is the country's main economic ***,the impacts of intense modification of land use and land cover on surface runoff and soil erosion are still poorly un-derstood in this ***,we assessed surface runoff and soil loss in a woodland Cerrado area under a former pasture area,which was abandoned and has undergone a natural regeneration process for 7 years(RC).Its results were compared with that found in an undisturbed area of woodland Cerrado(CE),40-month-old eucalyptus(3.0×1.8 m)(EU),and pasture under rotational grazing(PA).The study was conducted on Red Acrisol located in the brazilian *** performed rainfall simulations on a plot of 0.7 m2 and using three constant rainfall intensities of 60,90,and 120 mm h-1 for 1 *** each rainfall intensity,we carried out four repetitions using different plots in each treatment,i.e.12 plots per treat-ment studied and 48 plots in *** noted that the soil physical properties were improved in RC and,consequently,water infiltration and soil erosion control;RC presented surface runoff and soil loss different from EU and PA(a=0.05).The macroporosity and soil bulk density affected surface runoff in RC and PA because the RC was used as pasture and is currently regenerating back to the cerrado *** the rainfall intensity increased,EU became more similar to PA,which showed the highest surface runoff and soil *** findings indicate that natural regeneration processes(pasture to the cerrado vegetation)tend to improve the soil ecosystem services,improving infiltration and reducing surface runoff and soil erosion.

关键词： Cerrado deforestation Forest regeneration Soil erosion

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Nonlinear optical characterization of single β-barium-borate nanocrystals using second-harmonic confocal microscopy

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Chinese Optics Letters 2018年第4期16卷 81-85页

作者： Rodrigo G.dos santos Lauro J.Q.Maia Cid b.de Araújo Leonardo de S.Menezes Departamento de Fisica Universidade Federal de PernambucoRecife-PE 50670-901Brazil Instituto de Fisica Universidade Federal de CoiasCoiania-CO 74001-970Brazil

The confocal microscopy technique was applied for nonlinear optical characterization of single β-barium-borate（β-bbO） nanocrystals. The experimental setup allows measurements of the laser polarization-selective secondharmonic（SH） generation, and the results can be used to determine the nanocrystals＇ c-axis orientation, as well as to obtain information about their second-order susceptibility χ^（2）. The dependence of the SH signal on the laser polarization allowed the discrimination of individual particles from aggregates. The data were fitted using a model that takes into account the bbO properties and the experimental setup characteristics considering（i） the electrostatic approximation,（ii） the effects of the microscope objective used to focus the light on the sample in an epi-geometry configuration, and（iii） the symmetry of χ^（2） for the β-bbO nanocrystals. A signal at the third-harmonic frequency was also detected, but it was too weak to be studied in detail.

关键词： SH bbO HR barium-borate nanocrystals using second-harmonic confocal microscopy Nonlinear optical characterization of single

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Phytotoxic effect of Sesbania virgata(Cav.) *** seeds of agronomic and forestry species

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Journal of Forestry Research 2015年第2期26卷 339-346页

作者： Vera Lygia El Id bárbara Vale da Costa Daiane Salete broch Mignoni Marina belloni Veronesi Kelly Simoes Marcia Regina braga Nelson Augusto dos santos Junior Seed Department Institute of Botany Plant Physiology and biochemistry Department Institute of Botany

Sesbania virgata（Cav.） *** a pioneer species native to South America able to release allelochemicals that affect germination and development of other plant *** aim of this work was to evaluate the allelopathic effect of *** on the germination and development of co-occurring species from gallery forest and on agronomic *** forest native species,Enterolobium contortisiliquum（Vell.） Morong and Sapindus saponaria L.,and two agronomic species（these as control）,Oryza sativa *** Solanum lycopersicum *** used in the lab and greenhouse assays with seeds and leaf extracts of *** species were more affected than native species when co-germinated with seeds of *** germination percentage and speed germination index of the agronomic species were reduced in both in vitro and greenhouse *** the same assays,the seeds of native species showed no significant differences in the parameters ***,the initial growth of the four species assayed was affected,with reduction in plant length and shoot diameter followed by significant reduction in plantlet shoot and root *** the assays with irrigation of *** leaf extracts,no significant inhibitory effects on germination were observed for all *** and shoot diameter of the native species were not affected by the leaf extracts,nor were fresh and dry ***,these parameters increased in the agronomic species as they were irrigated with leaf *** on our data we conclude that seed leachates of *** affect germination and seedling development of other species,suggesting that its invasive behavior is due mainly to seed *** with less pronounced effects on native species,allelopathy of *** might also influence Interspecific competition in its natural environment.

关键词： Allelochemicals Allelopathy Catechin Fabaceae Gallery forest

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bioactive extracts of red seaweeds Pterocladiella capillacea and Osmundaria obtusiloba(Floridophyceae:Rhodophyta) with antioxidant and bacterial agglutination potential

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Asian Pacific Journal of Tropical Medicine 2016年第4期9卷 363-370页

作者： Daniel barroso de Alencar Fátima Cristiane Teles de Carvalho Rosa Helena Rebouas Daniel Rodrigues dos santos Kelma Maria dos santos Pires-Cavalcante Rebeca Larangeira de Lima bárbara Mendes baracho Rayssa Mendes bezerra Francisco Arnaldo Viana Regine Helena Silva dos Fernandes Vieira Alexandre Holanda Sampaio Oscarina Viana de Sousa Silvana Saker-Sampaio Laboratrio de Produtos Naturais Marinhos.Departamento de Engenharia de Pesca Universidade Federal do Ceará.Campus do Pici.Ar.Mister Hull.s/nCaixa Postal 6043 Laboratrio de Microbiologia Ambiental e do Pescado.Instituto de Ciências do Mar.Universidade Federal do Ceará.Av.da Abolicao 3207 Laboratrio de Microbiologia Ambiental e do Pescado.Instituto de Ciências do Mar.Universidade Federal do Ceará Laboratrio de Produtos Naturais Marinhos.Departamento de Engenharia de Pesca Universidade Federal do Ceará Laboratrio de Cromatografia Departamento de QuimicaUniversidade do Estado do Rio Grande do NorteCampus Universitário Central

Objective:To evaluate the antioxidant,antibacterial and bacterial cell agglutination activities of the hexane(Hex) and 70%ethanol(70%EtOH) extracts of two species of red seaweeds Pterocladiella capillacea(***) and Osmundaria ***:In vitro antioxidant activity was determined by DPPH radical scavenging assay,ferric-reducing antioxidant power assay,ferrous ion chelating assay,β-carotene bleaching assay and total phenolic content *** activity was tested using the method of disc diffusion on Mueller-Hinton *** ability of algal extracts to agglutinate bacterial cells was also ***:The 70%EtOH extract of the two algae showed the highest values of total phenolic content compared to the Hex *** results of DPPH for both extracts(Hex,70%EtOH) of Osmundaria obtusiloba(43.46%and 99.47%) were higher than those of ***(33.04%and 40.81%) at a concentration of 1 000 μg/*** for the ferrous ion chelating,there was an opposite behavior,extracts of *** had a higher *** extracts showed a low ferric-reducing antioxidant power,with optical density ranging from0.054 to *** activities of all extracts evaluated for β-carotene bleaching were above 40%.There was no antibacterial activity against bacterial strains ***,the extracts of both species were able to agglutinate bacterial Gram positive cells of Staphylococcus aureus and Gram negative cells of Escherichia coli,multidrug-resistant Salmonella and Vibrio *** This is the first report of the interaction between these algal extracts,rich in natural compounds with antioxidant potential,and Gram positive and Gram negative bacterial cells.

关键词： bioactive compounds Antioxidant bacterial agglutination Rhodophyta

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Effect of Nb_(2)O_(5)·nH_(2)O Termal Treatment on the Esterification of a Fatty Acid

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Modern Research in Catalysis 2013年第3期2卷 63-67页

作者： Deborah A.dos santos Valdemar Lacerda Jr. Julia Tristao do C.Rocha Reginaldo b.dos santos Sandro J.Greco Alvaro C.Neto Renzo C.Silva Eustaquio V.R.de Castro Chemistry Department Espirito Santo Federal UniversityVitoriaBrazil

In general, esterification reactions are favored by the increase in reaction temperature, excess of one of the reactants (usually alcohol), and additions of acid or basis catalysts. Esterification of oleic acid with methanol catalyzed by Nb2O5·nH2O calcined at different temperatures showed good conversion rates, especially at reaction temperature of 100°C and higher catalyst proportions. PLS calibration showed good results for predicting the amounts of methyl oleate in reaction products.

关键词： Nb_(2)O_(5)·nH_(2)O Calcination Fatty Acid PLS Calibration

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