Chagas disease, caused by the parasite Trypanosoma cruzi, occurs most commonly in Latin America. As the treatment is highly toxic and ineffective in the chronic phase of the disease, alternative treatments are needed. Through quantitative structure-activity relationship modeling (QSAR) analysis using ligand-based and structure-based virtual screening methods, we predicted the trypanocidal potential of 47 neolignans against three targets, the enzymes cruzain, trypanothione reductase, and sterol 14-alpha demethylase. A combined analysis allowed for the selection of potent inhibitors against Trypanosoma cruzi. Of these compounds, two were isolated and shown to inhibit the growth of epimastigotes at concentrations of 9.64 and 8.72 µM, and trypomastigote forms at 4.88 and 2.73 µM. Therefore, the compounds (2R, 3R)-2,3-dihydro-2 (4 methoxyphenyl)-3-methyl-5-(E)-propenylbenzofuran (46) and ottomentosa (47) may be a good option of growth inhibitors for the parasite stages and warrant additional study.

Abstract The effect of synthesis parameters on the microstructural behavior and morphology during the yttrium oxide (Y2O3) formation is reported. Y2O3 crystals were produced by a modified sol-gel route assisted by polyvinyl alcohol solution varying the calcination temperature and solution pH. The crystalline phase formation was investigated using X-ray powder diffraction combined with the Rietveld refinement method. The microstructural properties were analyzed by using the Williamson-Hall formalism. The calcination temperature followed the thermal events observed in the differential thermal analysis combined with the thermogravimetric analysis of the precursor xerogel. It was seen that the combination of PVA and pH variation can be used to minimize the calcination time and temperature. The morphological analysis showed samples with different sizes and appearances depending on pH and calcination temperature. Therefore, it was shown that the parameters in the synthesis process can be used to tailor the properties of Y2O3, such as crystallite size, degree of structural ordering, and morphology, and consequently, improve the desired application. YO Y O (Y2O3 reported Y2O solgel sol gel Xray X ray method WilliamsonHall Williamson Hall formalism xerogel Therefore size ordering consequently application (Y2O

Abstract Medicinal plants are the primary option for health in rural communities, the conservation of knowledge of the way these plants are used is of vital importance;In addition, the study of these serves as a basis to continue with its use as a therapeutic alternative. The objective of the research was to document the value of use, cultural importance, way of obtaining the medicinal plant and the pattern of ethnobotanical knowledge of Eysenhardtia polystachya (Ort.) Sarg., for the alternative treatment of health conditions of the population in the municipalities of Tepoztlán, Tlayacapan, Cuautla and Yecapixtla, Morelos. The research presents a mixed design and analysis (qualitative and quantitative). The qualitative analysis was based on semi-structured interviews with 75 informants per municipality from January to May 2021; For the quantitative analysis, the use value index (IVU to determine the cultural importance of the species), the level of significant use tramil (UST for form of use) and the chi square test (to determine the relationship and differences between variable). The results show that E. polystachya is a plant used in traditional medicine, with an IVU of 1, which indicates that it has three uses (medicinal for humans, medicinal for animals and as a material for domestic use); with a UST of 26.66% with cultural acceptance; it is commonly called palo dulce; Mainly used for kidney infection (68%), the main form of preparation is stem soaking (78%). Chi square tests indicate that people who know E. polystachya are related to the municipality where they live, their occupation, the type of housing, type of disease for which they use the plant, how to obtain it and how it is transmitted. knowledge of this plant. In conclusion, E. polystachya is a species of cultural importance and multipurpose, the local demand causes it to be taken directly from its natural habitat; Therefore, it is necessary to promote management strategies prioritizing propagation for conservation and use, in addition to promoting the transmission of traditional knowledge to prevent the erosion of cultural knowledge.

Resumen Las plantas medicinales son la opción primaria para la salud en comunidades rurales, la conservación del conocimiento de la forma de uso de estas plantas es de vital importancia; además, el estudio de estas sirve de base para continuar con su utilización como una alternativa terapéutica. El objetivo de la investigación fue documentar el valor de uso, importancia cultural, forma de obtener la planta medicinal y el patrón de conocimiento etnobotánico de Eysenhardtia polystachya (Ort.) Sarg., para el tratamiento alternativo de afecciones a la salud de la población en los municipios de Tepoztlán, Tlayacapan, Cuautla y Yecapixtla, Morelos. La investigación presenta un diseño y análisis mixto (cualitativo y cuantitativo). El análisis cualitativo se basó en entrevistas semiestructuradas a 75 informantes por municipio de enero a mayo del 2021; para el análisis cuantitativo se calculó el índice de valor de uso (IVU, para determinar la importancia cultural de la especie), el nivel de uso significativo trámil (UST, para forma de uso) y prueba de chi cuadrada (para determinar la relación y diferencias entre variables). Los resultados muestran que E. polystachya es una planta utilizada en la medicina tradicional, con un IVU de 1, lo que indica que le dan tres usos (medicinal para humanos, medicinal para animales y como material de uso doméstico); con un UST de 26.66% en aceptación cultural; es comúnmente llamada palo dulce; utilizada principalmente para la infección de los riñones (68%), la principal forma de preparación es el remojo de tallos (78%). Las pruebas de Chi cuadrada indicaron que las personas que conocen E. polystachya están relacionadas con el municipio donde viven, con su ocupación, el tipo de vivienda, tipo de enfermedad para la que utilizan la planta, en la forma de obtenerla y la forma en que se transmite el conocimiento de esta planta. En conclusión, E. polystachya, es una especie de importancia cultural y multipropósito, la demanda local ocasiona que la tomen directamente de su hábitat natural; por lo cual es necesario promover estrategias de manejo, priorizando la propagación para la conservación y aprovechamiento, además de fomentar la transmisión del conocimiento tradicional para evitar la erosión del saber cultural.

Resumo O óleo essencial de citronela (Cymbopogon winterianus) possui diversas atividades biológicas, entre elas a ação repelente a insetos. Alguns estudos mostraram que os ésteres do ácido cinâmico podem ser aplicados como pesticidas naturais, inseticidas e fungicidas. Nesse contexto, o objetivo do presente trabalho foi avaliar a produção de ésteres a partir do óleo essencial de citronela com ácido cinâmico via esterificação enzimática. Além disso, foi investigada a toxicidade do óleo essencial antes e após a esterificação contra Artemia salina e a ação larvicida sobre Aedes aegypti. Os ésteres foram produzidos utilizando ácido cinâmico como agente acilante e óleo essencial de citronela (3: 1) em heptano e 15% em peso da enzima NS 88011 como biocatalisadores, a 70 ° C e 150 rpm. As taxas de conversão de cinamatos de citronelil e geranil foram 58,7 e 69,0% para NS 88011, respectivamente. Para a toxicidade sobre Artemia salina foram obtidos CL50 de 5,29 μg mL-1 para o óleo essencial e 4,36 μg mL-1 para os óleos esterificados com NS 88011. Na atividade inseticida contra larvas de Aedes aegypti, obteve-se CL50 de 111,84 μg mL-1 para o óleo essencial de citronela e 86,30 μg mL-1 para os óleos esterificados com a enzima NS 88011, indicando alta toxicidade dos ésteres. Os resultados demonstraram que as amostras avaliadas apresentam potencial de aplicação como bioinseticida.

Abstract The essential oil of citronella (Cymbopogon winterianus) has several biological activities, among them the insect repellent action. Some studies showed that cinnamic acid esters can be applied as natural pesticides, insecticides and fungicides. In this context, the objective of the present work was to evaluate the production of esters from citronella essential oil with cinnamic acid via enzymatic esterification. Besides, the essential oil toxicity before and after esterification against Artemia salina and larvicidal action on Aedes aegypti was investigated. Esters were produced using cinnamic acid as the acylating agent and citronella essential oil (3:1) in heptane and 15 wt% NS 88011 enzyme as biocatalysts, at 70 °C and 150 rpm. Conversion rates of citronellyl and geranyl cinnamates were 58.7 and 69.0% for NS 88011, respectively. For the toxicity to Artemia salina LC50 results of 5.29 μg mL-1 were obtained for the essential oil and 4.36 μg mL-1 for the esterified oils obtained with NS 88011. In the insecticidal activity against Aedes aegypti larvae, was obtained LC50 of 111.84 μg mL-1 for the essential oil of citronella and 86.30 μg mL-1 for the esterified oils obtained with the enzyme NS 88011, indicating high toxicity of the esters. The results demonstrated that the evaluated samples present potential of application as bioinsecticide.

Abstract Sugarcane cultivation stands out in Brazilian agribusiness, covering more than eight million hectares for the production of sugar, ethanol, and by-products. Fertilization is one of the limiting factors in sugarcane yield, for which filter cake is a viable solution to meet plant nutritional needs. This study aimed to assess the effect of enriched filter cake on gas exchange and yield in RB041443 sugarcane, cultivated in soils of the coastal tablelands of Paraíba, Brazil. The experiment was conducted in the Monte Alegre S/A sugarcane mill, in the municipality of Mamanguape, using a randomized blocks experimental design, with 12 treatments (T1- cake, T2- cake + MAP, T3- cake + gypsum, T4 - cake + phosphate, T5- cake + bagasse, T6- cake + MAP + gypsum, T7- cake + MAP + phosphate, T8- cake + MAP + bagasse, T9- cake + gypsum + phosphate, T10- cake + gypsum + bagasse, T11- cake + phosphate + bagasse, and T12- control (only MAP)), and 4 replications, totaling 48 plots. A significant effect (5% probability) was also observed for the variables number of leaves and tons of stem per hectare (TSH). T1- cake, T4- cake + phosphate, T6- cake + MAP + gypsum and T10- cake + gypsum + bagasse, had the best results for TSH, with yields greater than 140 t ha-1. Regarding stomatal conductance, the highest values were obtained in T6 and T8, which, together with T11, had the highest gs values. Concerning the internal carbon concentration, T1, T2, T6, and T8 stood out. T6 also had a significant effect on transpiration. From this study, it was concluded that the use of enriched filter cake as a base fertilizer in sugarcane culture contributes to increasing the yield of the RB041443 variety, generating positive responses for plant gas exchange, being T1 and T10 indicated to increase the production in the sugar-energy sector.

Resumo A cultura da cana-de-açúcar ocupa uma posição de destaque para o agronegócio brasileiro, abrangendo mais de oito milhões de hectares na produção de açúcar, etanol e subprodutos. Um dos fatores limitantes na produtividade da cana-de-açúcar é a questão da adubação, sendo a torta de filtro uma solução viável para suprir as necessidades nutricionais da planta. Com esse estudo, objetivou-se avaliar o efeito do uso da torta de filtro enriquecida sob as trocas gasosas e produtividade da variedade de cana-de-açúcar RB041443 cultivada em solos dos tabuleiros costeiros da Paraíba. O experimento foi conduzido na Usina Monte Alegre S/A, no município de Mamanguape-PB, utilizando o delineamento experimental em blocos casualizados com 12 tratamentos (T1- Torta, T2- Torta + MAP, T3- Torta + Gesso, T4 - Torta + Fosfato, T5- Torta + Bagaço, T6- Torta + MAP + Gesso, T7- Torta + MAP + Fosfato, T8- Torta + MAP + Bagaço, T9- Torta + Gesso + Fosfato, T10- Torta + Gesso + Bagaço, T11 - Torta + Fosfato + Bagaço, e T12 - Testemunha (Apenas MAP)), 4 repetições, totalizando 48 parcelas. Efeito significativo a 5% também foi observado para a variável número de folhas e tonelada de colmo por hectare. Para a variável TCH, os melhores resultados foram obtidos nos tratamentos T1- Torta, T4-Torta + Fosfato, T6- Torta + MAP + Gesso e T10- Torta + Gesso + Bagaço, com produtividades superiores a 140 t ha-1. Para a condutância estomática, resultados superiores foram obtidos no T6 e T8, que, junto ao T11, agruparam-se com os maiores valores de gs. Em relação a concentração interna de carbono, destacaram-se os tratamentos T1, T2, T6 e T8. Para a variável transpiração, o T6 apresentou influência significativa da torta de filtro. Com o referido estudo, concluiu-se que a utilização da torta de filtro enriquecida como adubação de fundação na cultura da cana-de-açúcar possibilita aumento no rendimento produtivo da variedade RB 041443, bem como respostas positivas para as trocas gasosas da planta, sendo os tratamentos T1 e T10 indicados para aumentar a produção do setor sucroenergético.

Abstract Due to the complex nature of pain and the participation of physical, cognitive, psychological and behavioral aspects, pain management has several approaches. The use of medicinal plants in developing countries is quite expressive. Seeking new options for the treatment of emerging or debilitating diseases. Therefore, the present study seeks to elucidate the effects of the monoterpene, citronellal, differentiating its activity by isomers (R)-(+) and (S)-(-) citronellal. The study used several methods to evaluate the effects of citronellal isomers on motor coordination, nociceptive response, and the involvement of opioid, glutamatergic, and transient receptor pathways. The methods included rota-rod, hot-plate, and formalin tests, as well as the use of specific inhibitors and agonists. Data were analyzed using inferential statistics with a 95% confidence level. Both isomers did not significantly affect the motor coordination of the studied animals. The isomer (S)-(-) citronellal showed better results in relation to its structural counterpart, managing to have an antinociceptive effect in the formalin and hot plate tests with a lower concentration (100 mg/kg) and presenting fewer side effects, however, the this study was not able to elucidate the mechanism of action of this isomer despite having activity in studies with substances that act on specific targets such as glutamate and capsaicin, its activity was not reversed with the use of antagonists for pathways related to nociception. While the (R)-(+) citronellal isomer, despite showing total activity only at a concentration of 150 mg/kg, was able to determine its mechanism of action related to the opioid pathway by reversing its activity by the antagonist naloxone, being this is a pathway already correlated with nociception control treatments, however, it is also related to some unwanted side effects. In this way, new studies are sought to elucidate the mechanism related to the isomer (S)-(-) citronellal and a possibility of use in other areas related to the treatment of pain or inflammation.

Resumo Devido à natureza complexa da dor e a sua participação de aspectos físicos, cognitivos, psicológicos e comportamentais, o manejo da dor possui diversas abordagens. O uso de plantas medicinais em países em desenvolvimento é bastante expressivo. Buscando novas opções para o tratamento de denças emergentes ou debilitantes. Portanto, o presente estudo busca elucidar os efeitos do monoterpeno, citronelal, diferenciando sua atividade pelos isômeros (R)-(+) e (S)-(-) citronelal. O estudo utilizou diversos métodos para avaliar os efeitos dos isômeros de citronelal na coordenação motora, resposta nociceptiva e o envolvimento de vias opioides, glutamatérgicas e de receptores transitórios. Os métodos incluíram testes de rota-rod, placa quente e formalina, além do uso de inibidores e agonistas específicos. Os dados foram analisados estatisticamente com um intervalo de confiança de 95%. Ambos os isomeros não afetaram significativamente a coordenação motora dos animais em estudo. O isômero (S)-(-) citronelal apresentou melhores resultados em relação ao seu homólogo estrutural, conseguindo ter um efeito antinociceptivo nos testes de formalina e placa quente com menor concentração (100 mg/kg) e apresentando menos efeitos colaterais, entretanto, o presente estudo não foi capaz de elucidar o mecanismo de ação deste isomero apesar de ter atividadade em estudos com substancias que agem em alvos específicos como glutamato e capsaicina, sua atividade não foi revertida com a utilização de antagonistas para as vias relacionadas à nocicepção. Enquanto o isômero (R)-(+) citronelal, apesar de apresentar de apresentar total atividade somente na concentração de 150 mg/kg, foi capaz de determinar seu mecanismo de ação relacionado à via opióide pela reversão da sua atividade pelo antagonista naloxona, sendo esta uma via já correlacionada com os tratamentos de controle da a nocicepção, no entanto, também está relacionada a alguns efeitos colaterais indesejados. Desta forma busca-se novos estudos para elucidação do mecanismo relacionados ao isomero (S)-(-) citronellal e uma possibilidade de utilização em outras areas relacionadas ao tratamento da dor ou inflamação.

Abstract Leishmaniasis is a vector-transmitted zoonosis caused by different species of the genus Leishmania, with a wide clinical spectrum. It is a public health problem aggravated by a series of limitations regarding treatment. In the search for new therapeutic alternatives, scorpion venoms are a source of multifunctional molecules that act against the natural resistance of pathogens. This work evaluated the antileishmanial potential of Brotheas amazonicus and Tityus metuendus venoms against the promastigote forms of Leishmania amazonensis e Leishmania guyanensis. The venoms of B. amazonicus and T. metuendus were evaluated for their constituents using Fourier Transform Infrared (FTIR). Growth inhibition and death of promastigotes were evaluated in the presence of diferente crude venom concentrations (100 µg/mL, 50 µg/mL, 10 µg/mL, 1 µg/mL) after one hour of incubation at 25 °C. The FTIR spectra of both venoms exhibited bands in approximate regions, revealing that both exhibit similar functional groups. Crude venom from both scorpion species showed similar or superior leishmanicidal effects to the standart drug N-methylglucamine antimoniate. At the highest concentration of 100 µg/mL, cultures of L. guyanensis treated with the venom of B. amazonicus showed the highest mortality percentages, above 28%, while T. metuendus venom showed the highest activity against L. amazonensis, with mortality above 7%. This preliminar study demonstrates that B. amazonicus and T. metuendus venoms can be important tools in the search for new drugs Against leishmaniasis. Next step involves evaluating the activity against the amastigote forms and purifying the venom proteins in order to identify the best anti-leishmania candidates.

Resumo A leishmaniose é uma zoonose de transmissão vetorial causada por diferentes espécies do gênero Leishmania, com amplo espectro clínico. É um problema de saúde pública agravado por uma série de limitações quanto ao tratamento. Na busca por novas alternativas terapêuticas, os venenos de escorpiões são uma fonte de moléculas multifuncionais que atuam contra a resistência natural dos patógenos. Este trabalho avaliou o potencial antileishmania dos venenos de Brotheas amazonicus e Tityus metuendus contra as formas promastigotas de Leishmania amazonensis e Leishmania guyanensis. Os venenos de B. amazonicus e T. metuendus foram avaliados quanto aos seus constituintes usando espectrometria no infravermelho por transformada de Fourier (FTIR). A inibição do crescimento e a morte de promastigotas foram avaliadas na presença de diferentes concentrações de veneno bruto (100 µg/mL, 50 µg/mL, 10 µg/mL, 1 µg/mL) após uma hora de incubação a 25 °C. Os espectros de FTIR de ambos os venenos exibiram bandas em regiões aproximadas, revelando que ambos exibem grupos funcionais semelhantes. O veneno bruto de ambas as espécies de escorpiões mostrou efeitos leishmanicidas semelhantes ou superiores ao antimoniato de N-metilglucamina padrão. Na maior concentração de 100 µg/mL, as culturas de L. guyanensis tratadas com o veneno de B. amazonicus apresentaram os maiores percentuais de mortalidade, acima de 28%, enquanto o veneno de T. metuendus apresentou a maior atividade contra L. amazonensis, com mortalidade acima de 7%. Este estudo preliminar demonstra que os venenos de B. amazonicus e T. metuendus podem ser ferramentas importantes na busca de novos fármacos contra a leishmaniose. O próximo passo envolve avaliar a atividade contra as formas amastigotas e purificar as proteínas do veneno para identificar os melhores candidatos anti-leishmania.

Abstract Coffea sp. is cultivated in many tropical countries. Brazil has always adopted intensive agricultural practices, but organic coffee farming is an alternative system based on the non-use of agrochemicals and the rational management of soils. Metabarcoding 16S analysis using next-generation sequencing has been developed to identify and compare the diversity of the Coffea arabica L. rhizospheric bacterial community in two farming areas in São Paulo, Brazil. Dourado uses conventional farming, while Ribeirão Corrente uses organic. We found broad taxonomic composition, with sequences from 24 phyla, 55 classes, 61 orders, 146 families, and 337genus. The three most abundant phyla were Proteobacteria (38.27%), Actinobacteria (15.56%), and Acidobacteria (16.10%). In organic farming, the top 3 were the family Sphingomonadaceae, order Rhizobiales, genus Nocardioides, and Gp6. The genus Gp2 and the phylum Candidatus Saccharibacteria were the most abundant OTUs exclusively present in conventional farming. In the organic farming practice, Proteobacteria, Actinobacteria, and Acidobacteria were also present among the exclusive OTUs; we also found OTUs belonging to Bacteroidetes, Firmicutes, and Verrucomicrobia. Our study indicates a positive effect of organic farming on microbial communities. Fertilization may directly affect soil microbiota, suggesting that a large and active microbial community low in functional diversity might not adapt to new climatic conditions. A diverse community could provide better resilience to environmental changes, improving the productivity of this important crop.

Resumo Coffea sp. é cultivada em muitos países tropicais. O Brasil sempre adotou práticas agrícolas intensivas, mas a cafeicultura orgânica é um sistema alternativo baseado na não utilização de agrotóxicos e no manejo racional dos solos. A análise Metabarcode 16S utilizando o sequenciamento de última geração foi desenvolvida para identificar e comparar a diversidade da comunidade bacteriana rizosférica de Coffea arabica L. em duas áreas de cultivo em São Paulo, Brasil. Dourado usa agricultura convencional, enquanto Ribeirão Corrente usa agricultura orgânica. Encontramos ampla composição taxonômica, com sequências de 24 filos, 55 classes, 61 ordens, 146 famílias e 337 gêneros. Os três filos mais abundantes foram Proteobacteria (38,27%), Actinobacteria (15,56%) e Acidobacteria (16,10%). Na agricultura orgânica, os 3 primeiros foram a família Sphingomonadaceae, ordem Rhizobiales, gênero Nocardioides e Gp6. O gênero Gp2 e o filo Candidatus Saccaribacteria foram as OTUs mais abundantes exclusivamente presentes na agricultura convencional. Na prática da agricultura orgânica, Proteobacteria, Actinobacteria e Acidobacteria também estiveram presentes entre as OTUs exclusivas; também encontramos OTUs pertencentes a Bacteroidetes, Firmicutes e Verrucomicrobia. Nosso estudo indica um efeito positivo da agricultura orgânica nas comunidades microbianas. A fertilização pode afetar diretamente a microbiota do solo, sugerindo que uma grande e ativa comunidade microbiana com baixa diversidade funcional pode não se adaptar às novas condições climáticas. Uma comunidade microbiana diversificada poderia proporcionar maior resiliência às mudanças ambientais, melhorando a produtividade desta importante cultura agrícola.

RESUMO A doença de Chagas (DC) é uma doença tropical crônica causada pelo Trypanosoma cruzi, atingindo cerca de 8 milhões de pessoas na América Latina. A via das lectinas (VL) do sistema complemento é uma das primeiras linhas de defesa na resposta imunológica contra a infecção pelo T. cruzi, e pode continuar sendo ativada na infecção crônicadevido ao escape do parasito à sua ação. Embora alguns componentes dessa via tenham sido investigados na DC, não existem relatos sobre sua ativação em soro de pacientes. Neste contexto, nosso objetivo foi avaliar a ativação da VL no soro de pacientes com DC crônica e controles pela detecção do componente C4 empregando a técnica de ELISA. Para isso, amostras de soro de 80 pacientes com DC crônica (formas clínicas: indeterminada n=17; sintomática n=63; cardíaca n=45; cardiodigestiva n=13; digestiva n=5) atendidos no Ambulatório de Atenção ao Paciente Chagásico (HC/UFPR) e 80 controles saudáveis (doadores do Banco de Sangue do HC) foram avaliados quanto a ativação da VL. Os resultados demonstraram que a ativação da VL pela lectina ligante de manose (MBL) encontra-se reduzida, enquanto que a ativação pelas ficolinas está aumentada em pacientes com DC quando comparados aos controles. Os mesmos resultados foram observados quando os pacientes foram categorizados quanto às formas clínicas indeterminada e sintomática. Concluímos que a detecção do componente C4 por ELISA é uma metodologia eficiente para avaliar a ativação da VL em soro de pacientes com DC crônica possibilitando diferenciar o perfil de ativação entre pacientes e controles.

ABSTRACT Chagas disease (CD) is a chronic tropical disease caused by Trypanosoma cruzi , affecting about 8 million people in Latin America. The lectin pathway (LP) of the complement system is one of the first lines of host defense in the response against T. cruzi , and can continue to be activated in chronic infection due to the escape of the parasite to its action. Although some components of this pathway have been investigated in CD, there are no reports on its activation in patient serum. In this context, our objective was to evaluate the activation of LP in chronic chagasic patients and controls by the detection of the C4 component, using the direct ELISA assay. For this purpose, serum of 80 patient with chronic CD (clinical forms: asymptomatic n=17; symptomatic n=63; cardiac n=45; cardio digestive n=13; digestive n=5) followed at the Ambulatory of Attention to Chagasic Patients (HC/UFPR) and 80 healthy controls (donors of the Blood Bank of HC) were evaluated regarding the evaluation of the LP. The results showed that LP activation by mannose-binding lectin (MBL) was found reduced while activation by ficolins was increased in patients with CD when compared to controls. The same results were observed when the patients were categorized according to the indeterminate and symptomatic clinical forms. We conclude that the detection of the C4 component by ELISA is an efficient methodology to assess LP activation in serum from patients with chronic CD, enabling to differentiate the activation profile between patients and controls..

The increasing availability of extensive collections of chemical compounds associated with experimental data provides an opportunity to build predictive quantitative structure-activity relationship (QSAR) models using machine learning (ML) algorithms. These models can promote data-driven decisions and have the potential to speed up the drug discovery process and reduce their failure rates. However, many essential aspects of data preparation and modeling are not available in any standalone program. Here, we developed an automated framework for the curation of chemogenomics data and to develop QSAR models for virtual screening using the open-source KoNstanz Information MinEr (KNIME) program. The workflow includes four modules: (i) dataset preparation and curation; (ii) chemical space analysis and structure-activity relationships (SAR) rules; (iii) modeling; and (iv) virtual screening (VS). As case studies, we applied these workflows to four datasets associated with different endpoints. The implemented protocol can efficiently curate chemical and biological data in public databases and generates robust QSAR models. We provide scientists a simple and guided cheminformatics workbench following the best practices widely accepted by the community, in which scientists can adapt to solve their research problems. The workflows are freely available for download at GitHub and LabMol web portals.

Abstract: Most phenological studies focus on the observation of changes in the morphology of the plant, with relatively rapid appearance, transformation or disappearance of certain organs or different events, which are called phenological phenomena. The interval between two events or phenological phenomena defines a phenological state or development phase of plants. The objective of this work was to document the floral phenology of poinsettia and its anatomical changes, to define aspects related to genetic improvement. Three varieties of poinsettia and six shade cultivars were studied. The recording of the observations of the phenological phases of flowering began with the pigmentation of the central midrib of the bract, which shows the beginning of the reproductive phase, daily observations were made to describe the successive phenological changes until the formation of fruits; The international Biologische Bundesanstalt, Bundessortenamt und Chemische (BBCH) scale, which provides a decimal coding system, was used to describe the different phenological stages.The duration of flowering was recorded (in days). The duration of flowering differed in each of the phenological stages among varieties. On the sun poinsettias the onset of the ciatus development occurs in an ascending manner, while on the shadow poinsettias it occurs in descending manner. The results allowed documenting the floral phenology with which, in later works, a genetic improvement program can be established that allows for crossbreeding between varieties.

Resumen: La mayoría de los estudios fenológicos se centran en la observación de cambios en la morfología de la planta, con aparición, transformación o desaparición relativamente rápida de determinados órganos o distintos acontecimientos, que se denominan fenómenos fenológicos. El intervalo entre dos acontecimientos o fenómenos fenológicos define un estado fenológico o fase de desarrollo de las plantas. El objetivo de este trabajo fue documentar las fases fenológicas de la floración y desarrollo del fruto de la nochebuena y sus cambios anatómicos, para definir aspectos relacionados con el mejoramiento genético. Se estudiaron tres variedades de nochebuena de sol y seis cultivares de sombra. El registro de las observaciones de las fases fenológicas de la floración se inició con la pigmentación de la nervadura central de la bráctea, la cual muestra el inicio de la fase reproductiva; se hicieron observaciones diarias para describir los cambios fenológicos sucesivos hasta la formación de frutos; se usó la escala internacional Biologische Bundesanstalt, Bundessortenamt und Chemische (BBCH), que provee un sistema de codificación decimal para describir las diferentes etapas fenológicas. Se registró la duración de la floración (en días). La duración de la floración difirió en cada una de las etapas fenológicas entre variedades. En las nochebuenas de sol el inicio del desarrollo del ciatio ocurrió de manera ascendente, mientras que en las nochebuenas de sombra ocurrió en forma descendente. Los resultados permitieron documentar la fenología floral, con lo cual, en trabajos posteriores, se puede establecer un programa de mejoramiento genético que permita programar las cruzas entre variedades.

In this study, antimicrobial activity of extracts and lupenone from A. inundata (Fabaceae, Mimosoideae), were tested. In addition, the multi-element composition of the leaves, bark and stems (heartwood) of A. inundata was evaluated using inductively coupled plasma optical emission spectrometry (ICP OES). Lupenone was isolated in the petroleum ether extract of leaves, for the first time. Biological assays were conducted to evaluate the antimicrobial (antibacterial, antifungal and antiparasitic) of extracts, their fractions and lupenone. The results showed antimicrobial and antileishmanial activity of these compounds, which may be useful for obtaining a chemical composition and biological activity database on Albizia species. For multi-element composition, we found the mean concentrations (minimum-maximum) of Al, Ca, Cr, Cu, Fe, K, Mg, Mn, Ni, P, V and Zn in the samples ranged between 0.06 and 265.41 µg g-1. Concentration ranges of Cu, Fe, Mn and Zn are large, which makes these samples as additional sources of these macronutrients.