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Exploring the antiviral activity of α-ketoamides compounds through electronic structure calculations: a structure-activity relationship study
No full textIn recent years, the scientific community has worked intensively in the search and development of new drugs to suppress viral infections, such as COVID-19. In fact, a number of active compounds have been tested; however, the absence of significant structure-activity relationships hinders the production of optimized drugs. In this study, molecular modeling techniques were employed to investigate the electronic, structural and chemical reactivity properties of a set α-ketoamides whose antiviral activities have been reported in the literature, aiming to propose new promising derivatives. The local reactivity of the compounds was evaluated via condensed-to-atoms Fukui indexes and molecular electrostatic potential. Multivariate data analysis and random forests machine learning techniques were employed to correlate the antiviral properties and electronic and structural descriptors and identify relevant variables. A series of new derivatives were then proposed and evaluated via density functional theory-based calculations, and docking/molecular dynamics with the target protein of the virus. The results suggest that active derivatives present reduced reactivity towards electrophilic agents on the central core of the molecules and high reactivity on R1 ligands. Derivatives with higher predicted antiviral activities were proposed based on simple electronic descriptors, and their efficacies are reinforced by docking and molecular dynamics simulations.São Paulo State University (UNESP) School of Sciences POSMAT, SPSão Paulo State University (UNESP) Department of Bioprocesses and Biotechnology School of Agriculture (FCA), SPSão Paulo State University (UNESP) Department of Sciences and Technology Institute of Sciences and Engineering, SPSão Paulo State University (UNESP) School of Sciences POSMAT, SPSão Paulo State University (UNESP) Department of Bioprocesses and Biotechnology School of Agriculture (FCA), SPSão Paulo State University (UNESP) Department of Sciences and Technology Institute of Sciences and Engineering, S
Comparison of the Accreditation Status of Energy and Environment Laboratories in Brazilian, Austrian, German, and Swiss Universities
No full textThis article offers a comprehensive analysis of the implications of ISO/IEC 17025 accreditation for university laboratories operating within the energy and environmental sectors. Through bibliographical research, database development and generation of comparative indicators, it was possible to identify the current scenario, resulting in a quantitative analysis. The research had a scope comparing Brazil with Austria, Germany, and Switzerland, countries in Europe characterized by a shared cultural similarity. Brazil leads with the largest number of laboratories in energy and environment sector; however, Austria is the country with the highest proportion of university laboratories when compared to the total number of laboratories. Furthermore, it was possible to verify that this standard accredits laboratories to participate in numerous projects, boosting the number of scientific projects and research.Agência Nacional do Petróleo, Gás Natural e BiocombustíveisMinistério da Ciência, Tecnologia e InovaçãoSão Paulo State University (UNESP) School of Engineering and SciencesSão Paulo State University (UNESP) School of Engineering and Science
New Approaches to the Ecology of Triatoma sordida in Peridomestic Environments of an Endemic Area of Minas Gerais, Brazil
No full textTriatoma sordida is a native South American species and the most frequently captured triatomine in artificial environments in Brazil. Although considered a secondary vector of Trypanosoma cruzi, it is typically associated with low infection rates. To investigate its role in an endemic area for Chagas disease in northern Minas Gerais, Brazil, we employed a multidimensional approach that combined triatomine capture data with quantitative and qualitative analyses of T. cruzi. A total of 1861 T. sordida specimens were captured, of which 1455 were examined and 210 (14.4%) were found to be infected with T. cruzi. The most prevalent discrete typing unit (DTU) was TcI (80%), followed by TcII (8%), TcV (5%), and TcIII (3%). Molecular techniques provided new insights into the ecology of T. sordida, revealing a higher infection rate than previously reported and a parasitic load lower than that observed in other quantified species. Chickens were confirmed as the primary food source, playing an epidemiological role in maintaining infected insects with four T. cruzi DTUs. The observed diversity of T. cruzi DTUs suggests a lack of environmental segregation, likely due to the extensive movement of various host species between wild and domestic habitats, resulting in overlapping transmission cycles.Grupo Triatomíneos Instituto René Rachou-Fiocruz Minas Gerais, MGPlataforma de Análises Moleculares Laboratório de Virologia e Parasitologia Molecular Instituto Oswaldo Cruz/Fiocruz, RJCentro de Endemias e Zoonoses Secretaria de Saúde, MGInstituto de Biotecnologia de Botucatu Universidade Estadual Paulista, SPInstituto de Biotecnologia de Botucatu Universidade Estadual Paulista, S
Atmospheric concentrations of CH4 in central-western areas of Brazil for 2009–2019 using GOSAT satellite
No full textThe study of methane (CH4) concentrations in the atmosphere over central-western Brazil is of great importance due to the significant impact of cattle-raising activities and the presence of one of the largest floodplains in the world, the Pantanal. Furthermore, an aggravating factor observed in recent years is the prolonged dry periods, which have intensified the occurrence of fires. These fires, whether in deforested areas or regions converted for livestock or agricultural use, contribute to the rising atmospheric concentrations of CH4. We analyzed the seasonality and spatial variability of the column-averaged CH4 dry air mole fraction (xCH4) and investigated its relationships with cattle ranching activities and other attributes derived from remote sensing in the State of Mato Grosso do Sul. We used the Enhanced Vegetation Index (EVI) and Land Surface Temperature (LST) data from the MODIS sensor, and the xCH4 data was acquired from the TANSO-FTS sensor onboard on GOSAT. The Mann-Kendall trend test revealed a significant trend (P < 0.05) for April, suggesting a monotonic increase in xCH4 levels after 2014, further confirmed by Pettitt's test (P = 0.042). Moreover, we were able to explain 78.43 % of the data variability through PCA analysis, and the first component alone was responsible for 43.42 %. The xCH4 pattern was highly similar to the LST over the time series (2009–2019). The linear regression between both points out that xCH4 levels would increase around 3.57 per °C. Therefore, with climate change, the temperature tends to be an excellent indicator of the increase in CH4 concentration in areas located in the central-west region of Brazil.São Paulo State University (Unesp)University of the State of Mato GrossoSão Paulo State University (Unesp
Hydrochemistry of hot springs from Caldas Novas Thermal Complex, Brazil
No full textCentral Brazil is home to the world's greatest geothermal water complex that is unrelated to magmatism. Hot springs arise along a metamorphic terrain in two main locations 35 km apart, i.e. Caldas Novas and Rio Quente cities. A large-scale dome of 20 × 12 km oval feature with a long axis going NNW-SSE, primarily made of quartzite from the Paranoá Group and surrounded by schists of the younger Araxá Group, works as the aquifer's main recharge area for rainwater. This geological structure separates both cities by a few kilometers and grants its waters a few chemical differences. Three groups of samples from the area, consisting of rainwater, surface water, and groundwater have been analyzed for major and minor constituents. Two major types of groundwater composition have been identified. The first occurs at Rio Quente city, featuring a moderate temperature (37.5 °C), slightly acidic pH (mean = 6.3 ± 0.3), lower total dissolved solids (TDS, mean = 59.6 ± 9.8 mg/L), and lower dissolved concentrations of Ca2+ (mean = 5.7 ± 3.1 mg/L), Mg2+ (mean = 2.0 ± 1.1 mg/L), and HCO3− (mean = 20.0 ± 2.2 mg/L). The second arises at Caldas Novas city, exhibiting relatively higher temperature (mean = 41.9 °C), pH (mean = 7.3 ± 0.6), TDS (mean = 147.1 ± 28.6 mg/L), and dissolved concentrations of Ca2+ (mean = 16.4 ± 8.4 mg/L), Mg2+ (mean = 7.4 ± 2.6 mg/L), and HCO3− (mean = 99.8 ± 23.5 mg/L). The crystalline rocks terrain, while extensively weathered, also provide a wide range of minor elements to those waters, which are chiefly found on the suspended solids fraction rather than in its dissolved form. Dissolved Pb and Fe exceeded the maximum contaminant levels for drinking water in some surface and groundwater samples, whilst some calculations indicated that P, K, Mn, Fe, Ni, Cu, Zn, Rb, Pb, Br and Ba tend to remain adsorbed in the particulate matter. However, the use of the USSL salinity diagram pointed out that all analyzed water samples offer no hazard to irrigation in most soil types. Subsurface reservoir temperatures were also estimated by means of different solute geothermometers and, among them, the quartz geothermometer yielded the most reasonable values.Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)Departamento de Geologia UNESP-Universidade Estadual Paulista, Av. 24-A No. 1515, C.P. 178, Rio ClaroDepartamento de Geologia UNESP-Universidade Estadual Paulista, Av. 24-A No. 1515, C.P. 178, Rio Clar
Mutation induction by gamma rays in clonal plantlets of Eucalyptus saligna and Eucalyptus dunnii: dose adjustment and application of repeated pruning
No full textApplying genetic improvement methods is essential for the adaptation of various Eucalyptus species, including the selection of desirable genotypes. Among the tools used for improvement, mutagenesis aims to increase genetic variability through mutation, causing changes in qualitative and quantitative traits. The aims of this study were to evaluate and select methods to induce mutation using irradiation with gamma rays for two species of the Eucalyptus genus (E. saligna and E. dunnii), identify the optimal irradiation dose for plantlets, and determine the best position(s) for mutant selection in axillary buds of V1M1 branch segments originating from irradiated plantlets. The methodology involves two experiments. In the first experiment, E. saligna and E. dunnii plantlets were submitted to eight different doses of gamma ray irradiation. In the second experiment, the plantlets irradiated with the ideal dose were pruned to stimulate the growth of lateral branches (V1M1, V2M1, V3M1), using the repeated pruning method, and three pruning treatments. Both species respond similarly to irradiation. Specific optimal doses were identified as 22.56 Gy for E. saligna and 23.04 Gy for E. dunnii. For the repeated pruning method, the treatment that maintained the fifth and sixth buds showed superior results in both species.Programa de Pós-graduação em Ciências Florestais Departamento de Engenharia Florestal Universidade Estadual do Centro-Oeste (Unicentro), ParanáUniversidade de São Paulo CENACMPC - Celulose Riograndense, Rio Grande do SulUniversidade Federal de Santa Maria (UFSM), Rio Grande do SulFaculdade de Ciências Agronômicas (FCA/Unesp) Universidade Estadual Paulista “Júlio de Mesquita Filho”Faculdade de Ciências Agronômicas (FCA/Unesp) Universidade Estadual Paulista “Júlio de Mesquita Filho
ANÁLISE DE PALAVRAS-CHAVE DA PRODUÇÃO CIENTÍFICA DE PESQUISADORES: O AUTOR COMO INDEXADOR
No full textIntroduction: With the advent of the digital and web era, the keyword has become an essential representation product in open access information storage and retrieval systems. It is used in the extraction functions for the purpose of scientific identification of authors, bibliometric analysis, indicators of scientific impact, development of controlled vocabularies and other systems of knowledge organization. The attribution of keywords by the author in scientific publications is a practice of representing the content carried out when filling in metadata. This assignment goes through personalized subject analysis and depends on the author's specialty vocabulary, which, in general, has no guidance on standardization and vocabulary control. On the other hand, such subject metadata that receives the keyword does not undergo professional validation. Objective: Analysis of keywords assigned by researchers to submit articles from journals indexed in Scopus and in the Portal Professores Unesp regarding the standardization and vocabulary control for different functions in information storage and retrieval systems. Methodology: For this purpose, an exploratory research was carried out with an observation study and analysis of keywords attributed by researchers from Portal Docentes Unesp based on data from the CNPq Lattes Curriculum compared to keywords attributed to journal articles. Results: The results demonstrate an absence of standardization in the keywords of the journal articles of researchers registered in the Lattes Curriculum, both at syntactic and semantic level. Regarding the assessment of indexation, low levels of consistency are observed when compared to the original articles, both in the rigid index and in the relaxed / flexible index. Conclusions: There is a need to develop a policy for organizing and representing information that provides guidelines to researchers regarding the attribution of keywords, aiming at greater standardization and consistency both in the representation and in the recovery of their scientific production.Universidade São Paulo Docente do Programa de Pós-Graduação em Ciência da Informação da Universidade Estadual Paulista (UNESP)Programa de Pós-Graduação em Ciência da Informação da Universidade Estadual Paulista (UNESP) Bibliotecária de Referência no Centro de Recursos de Aprendizagem da Biblioteca Central César Lattes (BCCL) da UnicampUniversidade São Paulo Docente do Programa de Pós-Graduação em Ciência da Informação da Universidade Estadual Paulista (UNESP)Programa de Pós-Graduação em Ciência da Informação da Universidade Estadual Paulista (UNESP) Bibliotecária de Referência no Centro de Recursos de Aprendizagem da Biblioteca Central César Lattes (BCCL) da Unicam
Phylogenetic analysis and biogeography of Scolia (Hymenoptera, Scoliidae, Scoliinae): implications for the classification and origin of Scoliini
No full textScoliidae is a commonly found cosmopolitan family and currently one of the most neglected taxa within Hymenoptera. As expected, information on the members of this group is scarce and extremely outdated, especially when it comes to their phylogenetic relationships. The genus Scolia Fabricius, 1755 includes species that do not present diagnostic characters used to identify the other genera of Scoliini, and so it can be considered a “dumping ground group”. Seeking to better understand the evolutionary history and, consequently, the morphological variation in “New World” Scolia species, the phylogenetic relationships among all species from the Neotropical and Nearctic Regions and their biogeography are analysed for the first time. For this, 104 morphological characters are proposed from males and females of 45 species. The phylogenetic analysis points to the monophyly of the “New World” species, and the biogeographical analysis indicates that the “New World” species originated from a Palaearctic ancestor, through a dispersal event to the Nearctic Region. Considering the taxonomic history and phylogenetic relationships obtained, aiming to initially resolve a part of the chaotic taxonomic situation of Scolia and its subgenera, here we proposed that the subgenus Discolia should be restricted exclusively to the “New World” and the species from the “Old World” should no longer be treated as Discolia, being considered as members of Scolia s.s. Additionally, Hesperoscolia should be considered a junior synonym of Discolia. Furthermore, the phylogenetic analysis confirms the monophyly of most Scoliini genera included in it.Departamento de Ciências Biológicas Laboratório de Aculeata Instituto de Biociências Letras e Ciências Exatas Universidade Estadual Paulista “Julio de Mesquita Filho”, Rua Cristóvão Colombo, 2265, Jardim Nazareth – São José do Rio PretoDepartamento de Ciências Biológicas Laboratório de Aculeata Instituto de Biociências Letras e Ciências Exatas Universidade Estadual Paulista “Julio de Mesquita Filho”, Rua Cristóvão Colombo, 2265, Jardim Nazareth – São José do Rio Pret
Proprioceptive joint position sense of the shoulder and cervical spine in overhead athletes with and without shoulder pain
No full textIntrodução: O ombro é frequentemente lesionado em esportes que envolvem movimentos rápidos acima da cabeça. A propriocepção tem se destacado no âmbito esportivo devido à sua relação com o aumento do risco de lesões, recorrência de lesões e o tempo de recuperação de atletas overhead. Ombro e cervical compartilham músculos entre si além da inervação, gerando uma interdependência regional. Assim, alterações em uma região podem ser frequentemente associadas a alterações na outra. Portanto, a hipótese deste estudo é de que tanto atletas overhead com incapacidade no ombro segundo o Quick DASH apresentam alterações na propriocepção tanto de ombro quanto de cervical. Objetivo: O estudo teve como objetivo identificar se existem alterações no senso de posição articular do ombro e da cervical de atletas overhead, com e sem incapacidade do ombro. Metodologia: Trata-se de um estudo observacional e transversal.Foram incluídos atletas de ambos os sexos, com idade entre 18 e 35 anos, praticantes de modalidades esportivas consideradas overhead há pelo menos dois anos. Foram utilizados os questionários Neck Disability Index (NDI) e o Quick Disabilities of the Arm, Shoulder and Hand (Quick DASH) e para quantificar a disfunção de ombro e cervical respectivamente, bem como uma anamnese inicial para caracterização da amostra e coleta de dados antropométricos. O senso de posição articular da cervical e de ombro foram registrados usando o teste de reposicionamento articular ativo. O participante deveria alcançar ângulo-alvo de 30 graus para cervical, e 60 e 80 graus de rotação lateral de ombro, tendo uma tolerância de ± 2°. Análise dos Dados: Os participantes da pesquisa foram divididos em dois grupos de acordo com a incapacidade no ombro. Os dados foram registrados na forma de média e desvio padrão e foi verificada a normalidade dos dados pelo teste Shapiro-Wilk, seguido de test t não pareado ou Mann-Whitney, conforme a distribuição dos dados. Também foram aplicados testes de correlação entre os escores dos questionários, os erros de reposicionamento articular (ombro e de cervical) e outras variáveis, utilizando o teste de correlação de Spearman ou Pearson, dependendo da normalidade. A análise foi realizada com o GraphPad Prism 9.0, considerando o valor de significância de 0,05. Resultados: A ADM foi reduzida no movimento de extensão cervical no grupo com incapacidade. Correlações significativas foram encontradas entre os movimentos cervicais de extensão e flexão com o QuickDASH e o NDI, enquanto a inclinação cervical do lado dominante correlacionou-se apenas com o QuickDASH. Enquanto no senso de posição para o ângulo de 60° do ombro, também foram observadas correlações significativas. Bem como, foi identificada uma menor força de flexão cervical em indivíduos com maior NDI, e um menor LDP no ECOM esteve associado a um maior NDI.Introduction: The shoulder is frequently injured in sports involving rapid overhead movements. Proprioception has gained prominence in the sports field due to its association with increased risk of injury, recurrence of injuries, and recovery time in overhead athletes. The shoulder and cervical spine share muscles and innervation, creating regional interdependence. Therefore, changes in one region are often associated with changes in the other. Based on this, the hypothesis of this study is that overhead athletes with shoulder disability, as assessed by the QuickDASH, present proprioceptive alterations in both the shoulder and the cervical spine. Objective: The aim of this study was to identify whether there are alterations in the joint position sense of the shoulder and cervical spine in overhead athletes with and without shoulder disability. Methods: This is an observational cross-sectional study. Athletes of both sexes, aged between 18 and 35 years, who had been practicing overhead sports for at least two years, were included. The Neck Disability Index (NDI) and the Quick Disabilities of the Arm, Shoulder and Hand (QuickDASH) questionnaires were used to assess cervical and shoulder dysfunction, respectively. An initial anamnesis was conducted to characterize the sample and collect anthropometric data. Joint position sense (JPS) of the cervical spine and shoulder was assessed using the active joint repositioning test. Participants were asked to reach a target angle of 30° for the cervical spine, and 60° and 80° of lateral shoulder rotation, with a tolerance of ±2°. Data Analysis: Participants were divided into two groups according to the presence or absence of shoulder disability. Data were expressed as mean and standard deviation. Normality was assessed using the Shapiro-Wilk test, followed by either an unpaired t-test or Mann-Whitney test, depending on data distribution. Correlation tests were also performed between questionnaire scores, joint repositioning errors (shoulder and cervical), and other variables using either Spearman's or Pearson's correlation tests, depending on normality. Analysis was conducted using GraphPad Prism 9.0, with a significance level set at 0.05. Results: Cervical extension range of motion was reduced in the group with shoulder disability. Significant correlations were found between cervical extension and flexion movements and the QuickDASH and NDI scores, while dominant-side cervical inclination was correlated only with the QuickDASH. Additionally, significant correlations were found in shoulder joint position sense at the 60° angle. Reduced cervical flexion strength was observed in individuals with higher NDI scores, and lower pressure pain threshold in the sternocleidomastoid (SCM) muscle was associated with higher NDI scores.Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)CAPES: 001
Effects of disinfection and sterilization on polymer used to make a surgical guide for placing implants: analysis of mechanical properties and dimensional stability
No full textThree-dimensional surgical guides for dental implant placement provide greater precision and predictability for surgery. To be used in a surgical environment, the guides must undergo a disinfection process. The objective of the proposed work was to evaluate the mechanical properties and dimensional stability of the Dima® Print Surgical Guide & tray (Kulzer GmbH, Hanau, Germany) after the disinfection process using different methods. 180 bar-shaped specimens were designed and printed, oriented diagonally at an angle of 45 degrees to the main axis, on a 3D printer using the DLP method, where they were separated into 5 groups: C (Control), AP (Disinfection with 0.2% peracetic acid), CLX (Disinfection with 2% chlorhexidine), EA (Sterilized in autoclave) and AL (Disinfection with 70% alcohol). The printed samples were subjected to dimensional stability, flexural strength, and Knoop microhardness tests. One-way analysis of variance (ANOVA) was applied, with a significance level of 95%.Guias cirúrgicos tridimensionais para instalação de implantes dentários trazem consigo maior precisão e previsibilidade da cirurgia. Para serem utilizados em ambiente cirúrgico, os guias devem passar por um processo de desinfecção. O objetivo do trabalho proposto foi avaliar as propriedades mecânicas e a estabilidade dimensional do Dima® Print Surgical Guide & tray (Kulzer GmbH, Hanau, Alemanha) após o processo de desinfecção em diferentes métodos. Foram desenhados e impressos 180 espécimes em formato de barra que serão orientadas diagonalmente a um ângulo de 45 graus em relação ao eixo principal, numa impressora 3D através do método DLP, onde foram separados em 5 grupos: C (Controle), AP (Desinfecção
com ácido peracético 0,2%), CLX (Desinfecção com clorexidina 2%), EA (Esterilizado em autoclave) e AL (Desinfecção com álcool 70%). As amostras impressas foram submetidas aos testes de estabilidade dimensional, resistência flexural, e microdureza knoop. Foi aplicada a análise de variância (ANOVA) de um fator, com nível de significância de 95%.Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)CAS23020