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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 εsub>LUMO+1sub> (one level above lowest unoccupied molecular orbital energy), d(Csub>6sub>-Csub>5sub>) (distance between Csub>6sub> and Csub>5sub> 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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Paternal physical exercise modulates global DNA methylation status in the hippocampus of male rat offspring

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Neural Regeneration Research 2019年第3期14卷 491-500页

作者： Christiano spindler Ethiane segabinazi Andre Luis Ferreira de Meireles Francele Valente Piazza Filipe Mega Gabriela dos santos salvalaggio Matilde Achaval Viviane Rostirola Elsner simone Marcuzzo Programa de Pos-Graduacao em Neurociencias Instituto de Ciencias Basicas da Saude Universidade Federal do Rio Grande do Sul Laboratorio de Histofisiologia Comparada Departamento de Ciencias Morfologicas Instituto de Ciencias Basicas da Saude Universidade Federal do Rio Grande do Sul Programa de Pos-Graduacao em Biociências e Reabilitacao Centro Universitario Metodista-IPA

It is widely known that maternal physical exercise is able to induce beneficial improvements in offspring cognition; however, the effects of paternal exercise have not been explored in detail. The present study was designed to evaluate the impact of paternal physical exercise on memory and learning, neuroplasticity and DNA methylation levels in the hippocampus of male offspring. Adult male Wistar rats were divided into two groups: sedentary or exercised fathers. The paternal preconception exercise protocol consisted of treadmill running, 20 minutes daily, 5 consecutive days per week for 22 days, while the mothers were not trained. After mating, paternal sperm was collected for global DNA methylation analysis. At postnatal day 53, the offspring were euthanized, and the hippocampus was dissected to measure cell survival by 5-bromo-2′-deoxiuridine and to determine the expression of synaptophysin, reelin, brain-derived neurotrophic factor and global DNA methylation levels. To measure spatial memory and learning changes in offspring, the Morris water maze paradigm was used. There was an improvement in spatial learning, as well as a significant decrease in hippocampal global DNA methylation levels in the offspring from exercised fathers compared with those from sedentary ones; however, no changes were observed in neuroplasticity biomarkers brain-derived neurotrophic factor, reelin and 5-bromo-2′-deoxiuridine. Finally, the global DNA methylation of paternal sperm was not significantly changed by physical exercise. These results suggest a link between paternal preconception physical activity and cognitive benefit, which may be associated with hippocampal epigenetic programming in male offspring. However, the biological mechanisms of this modulation remain unclear.

关键词： epigenetics preconception methylation learning treadmill running fetal programming inheritance sperm nerve regeneration

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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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Co-nanoencapsulated meloxicam and curcumin improves cognitive impairment induced by amyloid-beta through modulation of cyclooxygenase-2 in mice

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Neural Regeneration Research 2021年第4期16卷 780-786页

作者： Maria Eduarda Ziani Gutierrez Anne suély Pinto savall Edina da Luz Abreu Kelly Ayumi Nakama Renata Bem dos santos Marina Costa Monteiro Guedes Daiana silvaÁvila Cristiane Luchese sandra Elisa Haas Caroline Brandão Quines simone Pinton Postgraduation Program in Biochemistry Federal University of Pampa(UNIPAMPA)UruguaianaRSBrazil Postgraduation Program in Pharmaceutical science Federal University of Pampa(UNIPAMPA)UruguaianaRSBrazil Postgraduation Program in Biochemistry and Bioprospecting Federal University of Pelotas(UFPEL)Capão do LeãoRSBrazil

Alzheimer’s disease is a progressive brain disorder and complex mechanisms are involved in the physiopathology of Alzheimer’s ***,there is data suggesting that inflammation plays a role in its development and ***,some non-steroidal antiinflammatory drugs,such as meloxicam,which act by inhibiting cyclooxygenase-2 have been used as neuroprotective agents in different neurodegenerative disease *** purpose of this study was to investigate the effects of co-nanoencapsulated curcumin and meloxicam in lipid core nanocapsules(LCN)on cognitive impairment induced by amyloid-beta peptide injection in *** were prepared by the nanoprecipitation *** swiss mice received a single intracerebroventricular injection of amyloid-beta peptide aggregates(fragment 25–35,3 nmol/3μL)or vehicle and were subsequently treated with curcumin-loaded LCN(10 mg/kg)or meloxicam-loaded LCN(5 mg/kg)or meloxicam+curcumin-co-loaded LCN(5 and 10 mg/kg,respectively).Treatments were given on alternate days for 12 days(i.e.,six doses,once every 48 hours,by intragastric gavage).Our data showed that amyloid-beta peptide infusion caused long-term memory deficits in the inhibitory avoidance and object recognition tests in *** the inhibitory avoidance test,both meloxicam and curcumin formulations(oil or co-loaded LCN)improved amyloid-beta-induced memory impairment in ***,only meloxicam and curcumin-co-loaded LCN attenuated non-aversive memory impairment in the object recognition ***,the beneficial effects of meloxicam and curcuminco-loaded LCN could be explained by the anti-inflammatory properties of these drugs through cortical cyclooxygenase-2 *** study suggests that the neuroprotective potential of meloxicam and curcumin co-nanoencapsulation is associated with cortical cyclooxygenase-2 *** study was approved by the Committee on Care and Use of Experimental Animal Resources,the Federal University of Pampa,Brazil(app

关键词： Alzheimer’s disease curcumin cyclooxygenase-2 lipid core nanocapsules meloxicam memory rats inflammation

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Estimating age of Brazilians using the methods of demirjian and Nicodemo,Moraes and Medici:A comparative analysis

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Forensic Medicine and Anatomy Research 2013年第3期1卷 57-62页

作者： Ricarda Duarte da silva Marcos Andre Duarte da silva Aline Yumi Uezono simone Borges Braga dos santos Queiroz Rogerio Nogueira de Oliveira department of social dentistry University of Sao PauloSao PauloBrazil

This study proposed to evaluate the precision of Nicodemo, Moraes and Médici method and the method proposed by demirjian and compare both methodologies in relation to the efficiency and applicability in the Brazilian population. The sample consisted of 124 panoramic radiographs of subjects in the age group from 7 to 16 years old, 66 patients female and 58 male. For the comparison of the genders in relation to the average percentage difference, the t-student test was considered. In average the method of Nicodemo, Moraes and Médici presented for the female gender an estimated result 14.7% lower than the real age. For the male gender the estimative obtained was that for each year of variation of the real age the method of Nicodemo estimates a variation of 0.48 years, with a confidence interval of 95% given by (0.43;0.54). For the method of demirjian the result was that for each year of variation of the real age the method of demirjian estimates a variation of 1.00 year, with a confidence interval of 95% given by (0.85;1.15) for the male gender and 0.96 years, with a confidence interval of 95% given by (0.84;1.08) for the female gender. It is concluded that the Method of Nicodemo, Moraes and Médici tends to underestimate the real age and that as the real age increases this underestimate becomes higher. Now, the method of demirjian tends to over- estimate the real age in 8.2 months for the male gender and in 7.1 for the female one in average.

关键词： dentistry Age Estimative Forensic dentistry Forensics

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Motor Profile of students With Dyslexia

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Psychology Research 2014年第1期4卷 31-39页

作者： Paola Matiko MartinsOkuda Fabiana Garcia Ramos Lara Cristina Antunes dos santos Niura Aparecida de Moura Ribeiro Padula Amanda Kirby simone Aparecida Capellini Universidade EstadualPaulista--FFC/UNEsP Marilia-Sao Paulo Brazil Universidade Estadual Paulista--FM/UNEsP Botucatu-Sao Paulo Brazil University of south Wales Newport UK

In the presence of developmental dyslexia, there is high probability of motor difficulties being present as well purposes: The purposes of this study were to characterize and compare the motor performance of students with dyslexia with students with good academic performance and to identify the presence of the DCD (developmental coordination disorder) co-occurring with developmental dyslexia. A total of 79 students participated in the research, both genders, from 8 to 11 years old, from 3rd to 5th grades, and were divided into Group I: 19 students with developmental dyslexia and Group II: 60 students with good academic performance. All the students were assessed using "The Bruininks-Oseretsky Test of Motor Proficiency" (second edition), to measure the motor skills and the pattern and differences between groups. The results of this study showed that the motor performance of Group II students was superior to the performance of students of Group I in almost all motor areas assessed but both groups performed less well than they should have for their chronological age. The results of this study indicate that occupational therapists, speech therapists and educators need to be aware of the presence of motor impairments and the need for early intervention in both the academic and clinical environments, in order to ensure that early identification and diagnosis of possible co-occurrences, such as DCD, and the impact on learning to guarantee more appropriate clinical and educational assistance for this population. This may also indicate that increased exposure to movement may be important to limit some of the secondary health consequences in children in Brazil.

关键词：电机性能读写学生发展教育工作者运动障碍阅读障碍学习成绩 DCD

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Health 2020年第10期12卷 1360-1370页

作者： Lucas Lima de Carvalho Lucas Rodrigues Claro Amanda dos santos Cabral Marcela Pereira da silva Mello Bruna Liane Passos Lucas Marcelly Valadares souza simone Fonseca Lucas Alexandre Oliveira Tellles Ravini Fernandez dos santos Vieira dos santos Marcia Augusta Pereira dos santos Claudia Lima Campos Alzuguir Maria Cristina Dias da silva Antonio Eduardo Vieira dos santos Maria Antonieta Rubio Tyrrell Eduardo Alexander Júlio César Fonseca Lucas Anna Nery school of Nursing Federal University of Rio de Janeiro Rio de Janeiro Brazil Celso Lisboa University Center Rio de Janeiro Brazil state secretariat of Education of Rio de Janeiro Rio de Janeiro Brazil department of Medicine in Primary Health Care Faculty of Medicine Federal University of Rio de Janeiro Rio de Janeiro Brazil department of Maternal and Child Nursing Faculty of Nursing State University of Rio de Janeiro Rio de Janeiro Brazil department of Maternal-Child Nursing Faculty of Nursing Fernandez Figueira Institute of the Oswaldo Cruz Foundation State University of Rio de Janeiro Rio de Janeiro Brazil

This documentary research aimed to describe the results of an epidemiological survey that sought to determine the prevalence of Infections Related to Health Care (IRHC) in newborns admitted to a Neonatal Intensive Care Unit (NICU) at the city of Rio de Janeiro. For methodology, the existing data in the original research database were used as the primary source. The method used was the case study in a quantitative approach. The data have been statistically arranged by odds ratio, which measured the possibility of IRHC development at the 102 newborns, by exposition at the risk factors. Results: IRHC prevalence with pneumonias, sepsis, navel’s infection and ocular infections predominance rises. Prematures are 4.10 more susceptible. Twelve hours after amniotic rupture there are 1.77 more chances of infections. Babies with more than 10 days of hospitalization are 4.70 more susceptible than those with 10 days. The registers examined were incipient at the IRHC’s characterization, beginning and duration, which make the IRHC’s diagnostic/notification difficult.

关键词： Neonatal Nursing Cross Infection Data Interpretation statistical

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<i>Oryza</i>Wild species: An Alternative for Rice Breeding under Abiotic stress Conditions

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American Journal of Plant sciences 2018年第6期9卷 1093-1104页

作者： Viní cius Jardel szareski Ivan Ricardo Carvalho Tiago Corazza da Rosa simone Morgan dellagostin Alan Junior de Pelegrin Mauricio Horbach Barbosa Osmarino Pires dos santos Dionei schmidt Muraro Velci Queiró z de souza Tiago Pedó Tiago Zanatta Aumonde Camila Pegoraro Federal University of Pelotas Pelotas Brazil Federal University of santa Maria Santa Maria Brazil Federal University of Pampa Bag&eacute Brazil

Rice (Oryza sativa L.) presents a strategic role in social and economic levels. The aim of this study was to elucidate the presence of genetic variability for the genus Oryza, and the possibility of using genotypes with wild characteristics in rice breeding programs. The Oryza genus shows great genetic variability through wild genotypes available in the most varied environments around the world. The negative effects imposed by abiotic stresses such as flood, salinity, low temperatures, water deficiency and high temperatures may be minimized by the efficient identification of a genetic variability source from the Oryza genus. Among the main wild species presented by the Oryza genus, Oryza glumaepatula stands out being an active source of germplasm. The occurrence and preservation of genetic variability of Oryza genus is indispensable to obtain new rice genotypes, to guarantee food security for the human population, as well as to develop genotypes that adapt to climatic changes and natural adversities.

关键词： Oryza sativa Beeding Germplasm source Genetic Variability

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shade and sapling size influence restoration of Araucaria angustifolia

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Journal of Forestry Research 2021年第5期32卷 1833-1841页

作者： simone Aparecida Zolet sasso JoséAbramo Marchese Amanda Pacheco Cardoso Moura Bruna Valéria Gil Anelise Tessari Perboni Joel Donazzolo Fabrícia Lorrane Rodrigues Oliveira Bruno Francisco sant’Anna-santos Angela Rohr Moeses Andrigo Danner Agronomy department Universidade Tecnológica Federal do Paraná(UTFPR)Campus Pato BrancoVia do Conhecimentokm 01Pato BrancoParaná85503-390Brazil UTFPR Campus Dois VizinhosEstrada para Boa Esperançakm 04Dois VizinhosParaná85660-000Brazil Biological sciences department Universidade Federal do Paraná(UFPR)Avenida Coronel Francisco H.dos Santos100CuritibaParaná81531-980Brazil

Toward improving reforestation of Brazilian pine(Araucaria angustifolia),two contrasting sapling sizes in either full sun or in the shade of a mixed plantation and the effect of opening the canopy were evaluated for survival,growth,gas exchange,photosynthetic pigments,and leaf anatomy 18 months after being *** 23 months after planting,a partial opening was made in the canopy in the mixed plantation,then the saplings were evaluated again after 2 months for the same morphophysiological *** 18 months,saplings planted in the full sun had higher survival,growth,pigments,and photosynthesis compared to the shaded *** saplings had higher survival and growth compared to the small *** leaves were thinner and little differentiation of palisade parenchyma and *** opening of the canopy,photo synthetically active radiation was 10 times higher,and the saplings quickly grew in height due to increased ***,although the species can tolerate shade,growth in the shade is *** recommend that for reforestation purposes of Brazilian pine,large saplings should be selected and planted in the open for better development.

关键词： Brazilian pine Luminosity Gas exchanges Photosynthetic pigments Leaf anatomy

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Nutritional status and Total Phenols of Passiflora Genotypes Related to Nitrogen Fertilization

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American Journal of Plant sciences 2015年第5期6卷 685-692页

作者： Renata Vianna Lima Almy Junior Cordeiro de Carvalho Paulo Cesar santos Jalille Amim Altoé Freitas Mírian Peixoto soares da silva silvio de Jesus Freitas Marta simone Mendonca Freitas Universidade Estadual do Norte Fluminense Darcy Ribeiro Campos dos GoytacazesBrazil

This paper was developed in order to verify the influence of nitrogen fertilization and different genotypes in the nutritional aspect and in the production of total phenols in passifloraceae. The experimental design was randomized blocks in a 5 × 2 × 2 factorial scheme, being five genotypes of Passiflora (three genotypes of Passiflora edulis, a genotype of Passiflora alata and a genotype of Passiflora ligularis), two levels of cow manure (with and without) and two doses of N (20 and 80 g), with four replicates. At 120 days after sowing, levels of foliar nutrient and total phenols were determined. Foliar N content varied depending on N doses, organic fertilization and the genotypes used. Foliar levels of P and K were higher when all genotypes received organic fertilization, while the levels of Fe and Mn were similar regardless of this fertilization. The levels of Ca and Mg were higher related to organic fertilization and the genotypes, in isolation. But the foliar contents of s, Zn and Cu increased only in relation to the used genotypes, and the average foliar content of total phenols found was 19.4 g·kg-1, ranging from 13.1 to 23.2 g·kg-1, being the lowest value observed in Passiflora alata without fertilization with cow manure. It is concluded that the nutritional requirement for N is greater for genotypes of the species Passiflora edulis in relation to the species Passiflora alata and Passiflora ligulares, and that the organic fertilization influences positively in the production of total phenols only for the genotype of sweet passion fruit.

关键词： Fertilization Nitrogen secondary Metabolites Nutrients

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