The inhibition of the fatty acid amide hydrolase (FAAH), an endocannabinoid system component, emerged as a potentially new therapeutic target for a range of clinical disorders such as acute and chronic pain. Some α-ketoheterocycle derivatives demonstrated interesting analgesic and anti-inflammatory activities in vitro. Ligand-Based Drug Design techniques such as knowledge graph convolutional networks (kGCN) and hologram quantitative structure-activity relationship (HQSAR) using α-ketoheterocycle derivatives from five different datasets were generated to discover the relation between the chemical structures and the inhibition activity. Meanwhile, structure-based drug design simulations as interaction fields (MIF), molecular docking, and ligand sites studies (LSI) from FAAH were performed using Autogrid software and FTmap/FTsite servers. The results of both studies were merged to propose predictive models. The resulting kGCN model demonstrated adequate accuracy area under the curve by receiver operating characteristic (AUC-ROC 0.7922). From contribution maps of the Ligand-Based Drug Design (LBDD) models and the generated probes using MIF and LSI, it was observed that the oxazole ring, the ketone group, and the apolar chain present in the structures of the inhibitors are important, besides the evidence of the Cys269 and Val270 residues importance for the potential interaction, confirmed by carried docking studies. These fragments and structural information can be used to carry out new FAAH potential inhibitors studies and report kGCN as an accurate classification technique. FAAH, , (FAAH) component pain αketoheterocycle α ketoheterocycle antiinflammatory anti inflammatory vitro LigandBased Ligand Based (kGCN structureactivity structure activity HQSAR (HQSAR Meanwhile structurebased based MIF, (MIF) LSI (LSI FTmapFTsite FTmap FTsite servers AUCROC AUC ROC 0.7922. 07922 0.7922 . 0 7922 0.7922) LBDD (LBDD ring group important Cys Cys26 Val Val27 technique (FAAH (MIF 0792 0.792 792 Cys2 Val2 079 0.79 79 07 0.7 7 0.

Microparticulated whey protein can be used as a fat substitute in foods to enhance their nutritional value and improve their sensory and rheological characteristics. Microparticulation denatures whey proteins through heat treatment, followed by shear rate control to determine the aggregate sizes formed. The processing method used during microparticulation can modify the protein denaturation rate, which may enable the application of new proteins. This study sought to develop a methodology for quantifying whey protein fractions in commercial samples before and after microparticulation at different concentrations and physical states. The developed methodology proved to be applicable because of its selectivity, quantification, detection limits, and precision. The analyzed samples exhibited a higher denaturation rate for β-lactoglobulin than α-lactoalbumin; the denaturation rate varied among samples due to differences in the microparticulation process. characteristics treatment formed states selectivity quantification limits precision βlactoglobulin β lactoglobulin αlactoalbumin α lactoalbumin α-lactoalbumin process

The essential oil extracted from Anemia tomentosa (EOAT) has shown larvicidal potential against Aedes aegypti, based on methods in vitro and in silico. Chromatographic and spectrometric techniques (gas chromatography-mass spectrometry (CG-MS), gas chromatography-flame ionization detector (GC-FID)), as well as mono and bidimensional nuclear magnetic resonance spectroscopy (NMR) were used to assess 10 essential oil components. Chemical composition of essential oil comprised 87.51% sesquiterpenes, with emphasis on presilphiperfolan-1-ol (42.13%) and silphiperfol-5-ene (19.47%). Larvicidal assay conducted in vitro with EOAT has evidenced potential cytotoxic activity up to 48 h exposure to it; mortality rate observed for A. aegypti larvae exposed to essential oil reached 100%. Study conducted in silico with chemical compounds deriving from the herein investigated plant species has evidenced its potential to inhibit acetylcholinesterase in A. aegypti. Activity of triquinane sesquiterpenes ranging from -6.8 to -8.2 kcal mol-1 stood out in comparison to that of temephos (-7.5 kcal mol-1). Chemical compounds identified in the investigated essential oil presented low human and environmental toxicity, as observed in absorption, distribution, metabolism and excretion, and toxicity (ADMETox) predictions. (EOAT chromatographymass chromatography mass CGMS, CGMS CG MS , (CG-MS) chromatographyflame flame GCFID, GCFID GC FID (GC-FID)) NMR (NMR 1 components 8751 87 51 87.51 presilphiperfolan1ol presilphiperfolanol presilphiperfolan ol 42.13% 4213 42 13 (42.13% silphiperfol5ene silphiperfolene silphiperfol 5 ene 19.47%. 1947 19.47% . 19 47 (19.47%) 4 it A 100 100% 6.8 68 6 8 -6. 8.2 82 2 -8. mol1 mol mol- 7.5 75 7 (-7. mol1. mol-1) absorption distribution excretion ADMETox (ADMETox predictions (CG-MS (GC-FID) 875 87.5 42.13 421 (42.13 194 19.47 (19.47% 6. -6 8. -8 7. (-7 (GC-FID 87. 42.1 (42.1 19.4 (19.47 - (- 42. (42. 19. (19.4 ( (42 (19. (4 (19 (1

Parthenolide (PTN) is a secondary metabolite of the plant Tanacetum parthenium (L.) Schulz Bip. and is considered the chemical marker of this species. This sesquiterpene lactone (germacrene skeleton) has been described as responsible for the biological activity of the leaf extract. In addition, several studies in the literature have demonstrated its antiparasitic and antineoplastic activity. However, there is a need for knowledge of other safety parameters, such as pharmacokinetic, pharmacodynamic and toxicity evaluations. Therefore, in this investigation, the in vitro metabolism of parthenolide was performed with rat liver microsomes and biomimetic metabolism (such as cytochrome P-450 system) using organometallic catalysts. The biomimetic procedure was validated since the major compound of biomimetic oxidative reaction with meta-chloroperbenzoic acid catalyzed by metalloporphyrin 5,10,15,20-tetrakis(pentafluorophenyl)-porphyrin iron(III) chloride was also observed with rat liver microsomes. Previous chemoenzymatic synthesis studies of PTN afforded the same epoxide formation, this major oxidative compound was isolated and fully characterized as (1 R,10R)-epoxyparthenolide based on experimental and theoretical calculations of infrared (IR) and vibrational circular dichroism (VCD) data at the B3PW91/6-311G. Furthermore, for the first time, this metabolite was evaluated for trypanocidal and leishmanicidal activity. The mean inhibitory concentration (IC50) values were lower for PTN than its metabolite and showed significant cytotoxic effects for both parasites. This finding holds promise for addressing neglected diseases. (PTN L. L (L. Bip species germacrene skeleton extract addition However parameters pharmacokinetic evaluations Therefore investigation P450 P 450 P-45 system catalysts metachloroperbenzoic meta chloroperbenzoic 5,10,15,20tetrakispentafluorophenylporphyrin 5101520tetrakispentafluorophenylporphyrin tetrakispentafluorophenylporphyrin 5,10,15,20 tetrakis pentafluorophenyl porphyrin 5 10 15 20 ironIII iron III iron(III formation 1 ( R,10Repoxyparthenolide R10Repoxyparthenolide RRepoxyparthenolide R,10R epoxyparthenolide R 10R IR (IR VCD (VCD B3PW91/6311G. B3PW916311G BPWG B3PW91/6 311G. B3PW91 6 311G B PW G B3PW91/6-311G Furthermore time IC50 IC (IC50 parasites diseases (L P45 45 P-4 20tetrakispentafluorophenylporphyrin 5101520 5,10,15,2 2 10Repoxyparthenolide Repoxyparthenolide R10R RR 6311G B3PW91/6311G B3PW916 BPW B3PW91/ B3PW9 IC5 (IC5 P4 4 P- 510152 5,10,15, B3PW (IC 51015 5,10,15 5101 5,10,1 510 5,10, 51 5,10 5,1 5,

Species from Pavonia genus (Malvaceae) are traditionally used as antioxidant, n anti inflammatory and antimicrobial remedies. Previous studies have revealed their diversity of specialized metabolites widely used in the development of new medicines. This is the first study on Pavonia glazioviana Gurke, a Brazilian species known as “Malva da Chapada”. The research led to identify fifteen compounds: 132 (S) hydroxy pheophytin a; and 132(S) hydroxy 173 ethoxyphaeophorbide, n decanol, cycloart 23Z ene 3β,25 diol, cycloart 24S 25 ene 3β,24 diol, sitosterol 3 O β D glucopyranoside, stigmasterol 3 O β D glucopyranoside, quercetin, acacetin, kaempferol, tiliroside, 5 hydroxy 3,7,8,4’ tetramethoxyflavone, 5,7 dihydroxy 3,8,4’ trimethoxyflavone, 5,7 dihydroxy 4’ methoxyflavone, 5,7,4’ trihydroxy 3,8 dimethoxyflavone and 5,7,4’ trihydroxy 3 methoxyflavone. The major flavonoids were tested for their antimicrobial activity, and the compound 5,7 dihydroxy 3,8,4’ trimethoxyflavone showed strong activity against Escherichia coli (MIC = 512 μg mL1), Pseudomonas aeruginosa (MIC = 512 μg mL1), Candida albicans (MIC = 512 μg mL1), Candida tropicalis (MIC = 512 μg mL1), Candida parapsilosis (MIC = 512 μg mL1), Aspergillus flavus (MIC = 512 μg mL1) and A. fumigantus (MIC = 512 μg mL1). The total phenolic content, flavonoid content, and radical scavenging potential were determined showing its great production of phenolics and flavonoids, along with interesting radical scavenging potential (DPPH EC50 = 6.36 ± 0.029 mg mL 1). Our findings contributed to characterize P. glazioviana as a source of methoxylated flavonoids with antimicrobial potential. Malvaceae (Malvaceae antioxidant remedies medicines Gurke Malva Chapada. Chapada . Chapada” compounds 13 S (S 132S 132(S 17 ethoxyphaeophorbide decanol Z 3β25 3β 3β,2 diol 2 3β24 24 glucopyranoside quercetin acacetin kaempferol tiliroside 3,7,8,4 3784 7 8 4 tetramethoxyflavone 57 5, 3,8,4 384 methoxyflavone 5,7,4 574 38 3, MIC 51 mL1, mL1 , A mL1. content DPPH EC EC5 636 6 36 6.3 0029 0 029 0.02 1. 1 1) P 3β2 3β, 3,7,8, 378 3,8, 5,7, 63 6. 002 02 0.0 3,7,8 37 00 0. 3,7, 3,7

We report a facile hydrothermal method for the synthesis of niobium pentoxide (Nb2O5) under two different temperatures, 120 °C (Nb2O5-120) and 150 °C (Nb2O5-150). The obtained materials were characterized by structural, optical and morphological techniques. Also, the photocatalytic properties of the Nb2O5 samples were evaluated in two reactions under ultraviolet (UVC) irradiation: degradation of methylene blue (MB) and indigo carmine (IC) dyes; and esterification of free fatty acids (FFA) present in waste cooking oil (WCO). The Nb2O5 was formed at different temperatures of synthesis, and the increase in temperature did not cause significant changes in the structural and optical characteristics, but resulted in an increased surface area of the synthesized materials. Both synthesized materials showed excellent efficiency for dye photodegradation. The sample Nb2O5-150 presented the best performance for the MB photodegradation, with almost 85% of the removal efficiency. In this case, the adsorption of MB molecules on the surface of the material was high due to the favorable electrostatic interaction and also because of its high surface area. For the IC photodegradation, the adsorption was insignificant, and both samples presented approximately 100% of the removal efficiency. These materials were also promising for the reduction of free fat acids in waste oil by photoesterification. NbO Nb O (Nb2O5 12 C Nb2O5120 (Nb2O5-120 15 Nb2O5150. Nb2O5150 . (Nb2O5-150) techniques Also Nb2O UVC (UVC irradiation (MB (IC dyes FFA (FFA WCO. WCO (WCO) characteristics photodegradation Nb2O5-15 85 case insignificant 100 photoesterification (Nb2O 1 Nb2O512 (Nb2O5-12 Nb2O515 (Nb2O5-150 (WCO Nb2O5-1 8 10 Nb2O51 (Nb2O5-1 (Nb2O5-15 Nb2O5- (Nb2O5-

In this study, we aimed to investigate the anticancer activity of the extract, fractions, and isolated compounds of the flowers of Fridericia platyphylla, and to characterize the bioactive compounds. The chemical diversity of the extracts and fractions was investigated using liquid chromatography coupled with high resolution mass spectrometry (LC-HRMS). We were able to annotate 26 compounds from the classes of flavones, flavonols, flavanones, isoflavones, and cinnamic acid and its derivatives. The dichloromethane fraction showed greater cytotoxicity at a concentration of 100 µg mL−1. In addition, the inhibitory concentrations of the dichloromethane fraction were 22.14 and 30.9 µg mL−1 for MCF-7 and MDA-MB-231 cell lines, respectively, and were capable of inhibiting tumor cell migration. Brachydins A and C were isolated from the dichloromethane fraction and showed the greatest cytotoxicity. The results obtained from this study show the potential biological effect of F. platyphylla flowers as a possible antitumor pharmacological agent. extract LCHRMS. LCHRMS LC HRMS . (LC-HRMS) 2 flavones flavonols flavanones isoflavones derivatives 10 mL1 mL 1 addition 2214 22 14 22.1 309 30 9 30. mL− MCF7 MCF 7 MCF- MDAMB231 MDAMB MDA MB 231 MDA-MB-23 lines respectively migration F agent (LC-HRMS 221 22. 3 MDAMB23 23 MDA-MB-2 MDAMB2 MDA-MB- MDA-MB

RESUMO: O estudo das relações genotípicas entre índices de tolerância à seca e caracteres agronômicos de interesse no melhoramento de trigo é útil para traçar estratégias de seleção. Objetivou-se com este trabalho investigar as relações de causa e efeito entre características agronômicas e índices de tolerância à seca via análise de correlações canônicas. Dois ensaios (controle e estresse) foram conduzidos no inverno de 2020 em Viçosa, MG, Brasil. Foram avaliados os caracteres (dias para o espigamento, altura da planta, massa e número de grãos por espiga, massa de cem grãos e rendimento de grãos). Os dados de produtividade dos ensaios de controle e estresse foram utilizados para construir cinco índices de tolerância à seca. Os dados foram submetidos à análise de modelos mistos para estimação dos parâmetros genéticos e predição dos valores genotípicos (REML/BLUP), em seguida, os valores genotípicos foram utilizados para calcular os coeficientes de correlação entre os caracteres. Dois grupos de caracteres foram estabelecidos para o estudo das correlações canônicas, sendo o primeiro grupo constituído pelas variáveis agronômicas e o segundo pelos índices de tolerância à seca. Houve efeito significativo de genótipo para todas as características avaliadas. Os pares canônicos foram significativos, o que indicou a existência de dependência entre os grupos. O caráter dias para o espigamento pode ser utilizado na seleção indireta de genótipos de trigo para tolerância à seca. RESUMO Objetivouse Objetivou se canônicas 202 Viçosa MG Brasil planta espiga grãos. . grãos) REML/BLUP, REMLBLUP REML/BLUP , REML BLUP (REML/BLUP) seguida avaliadas significativos 20 (REML/BLUP 2

ABSTRACT: The study of genotypic relationships between drought tolerance indices and agronomic traits of interest in wheat breeding is useful for designing selection strategies. The objective of this research was to investigate the cause-and-effect relationships between agronomic traits and drought tolerance indices through the analysis of canonical correlations. Two trials (control and stress) were conducted in winter 2020 in Viçosa, MG, Brazil. The traits evaluated were: (days for heading, plant height, mass and number of grains per spike, mass of one hundred grains, and grain yield). Grain yield data from the control and stress conditions were used to construct five drought tolerance indices. The data were subjected to mixed model analysis for estimation of genetic parameters and prediction of genotypic values (REML/BLUP), and then the genotypic values were used to calculate the correlation coefficients between the traits. Two groups of traits were established for the study of canonical correlations, the first group consisting of agronomic traits and the second by drought tolerance indices. There was a significant genotype effect for all evaluated traits. The canonical pairs were significant, which indicated the existence of dependence between the groups. Days to heading trait can be used in the indirect selection of wheat genotypes for drought tolerance. ABSTRACT strategies causeandeffect cause correlations 202 Viçosa MG Brazil days height spike yield. . yield) REML/BLUP, REMLBLUP REML/BLUP , REML BLUP (REML/BLUP) 20 (REML/BLUP 2

RESUMO Regiões com climas semiáridos apresentam condições ambientais que resultam em estresses abióticos às plantas. A maior área de produção de melão (Cucumis melo L.) do Brasil, o Estado do Rio Grande do Norte, possui essas características climáticas. O uso de bioestimulantes nesses sistemas de produção pode mitigar os efeitos dos estresses abióticos e aumentar a produtividade e a qualidade dos frutos. O objetivo neste estudo foi avaliar as características fisiológicas e de produção do meloeiro, sob aplicação de bioestimulantes. Os bioestimulantes Acadian®, Folicist® e Nov@® foram aplicados e comparados ao tratamento controle (sem bioestimulantes), em melões ‘Goldex’ e ‘McLaren’. Nov@® proporcionou maior assimilação de CO2, transpiração e condutância estomática, assim como ascorbato peroxidase em ‘Goldex’ e ‘McLaren’. Maior catalase foi obtida pela aplicação de Nov@®, enquanto que o uso de Folicist® resultou em maior teor de malondialdeído. A cultivar McLaren apresentou o melhor desempenho fisiológico e bioquímico e a ‘Goldex’ o melhor rendimento. Folicist® promove adaptações fisiológicas aos estresses sem prejudicar a atividade fotossintética. Os bioestimulantes aumentaram a produtividade e o número de frutos por planta e promoveram adaptações fisiológicas às condições semiáridas. plantas Cucumis L. L Brasil Norte climáticas meloeiro Acadian Acadian® Folicist Nov Nov@ bioestimulantes, , bioestimulantes) ‘Goldex Goldex ‘McLaren. ‘McLaren . ‘McLaren’ CO2 CO estomática malondialdeído rendimento fotossintética semiáridas

ABSTRACT Regions with semi-arid climates have environmental conditions that result in abiotic stress to plants. The largest melon (Cucumis melo L.) production area in Brazil, the state of Rio Grande do Norte, has these climatic characteristics. Use of biostimulants in these production systems can mitigate effects of abiotic stress and increase yield and fruit quality. The objective in this study was to evaluate the physiological and production characteristics of melon, under the application of biostimulants. The biostimulants Acadian®, Folicist® and Nov@® were applied and compared to the control treatment (no biostimulants), in ‘Goldex’ and ‘McLaren’ melons. Nov@® led to higher CO2 assimilation, transpiration and stomatal conductance, as well as ascorbate peroxidase, in ‘Goldex’ and ‘McLaren’. Greater catalase was obtained with the application of Nov@®, while the use of Folicist® resulted in higher malondialdehyde content. The cultivar ‘McLaren’ exhibited the best physiological and biochemical performance, and ‘Goldex’ the best yield. Folicist® promotes physiological adaptations to stress without impairing photosynthetic activity. The biostimulants increased yield and number of fruits per plant and promoted physiological adaptations to semi-arid conditions. semiarid semi arid plants Cucumis L. L Brazil Norte quality Acadian Acadian® Folicist Nov Nov@ no biostimulants, , biostimulants) ‘Goldex Goldex ‘McLaren McLaren melons CO assimilation conductance peroxidase ‘McLaren. . content performance activity

Methods used to determine pesticide residues in teas typically require several laborious steps for sample preparation before analysis. In this study, a simple method based on solid-liquid extraction with low-temperature partitioning (SLE/LTP) and analysis by gas chromatography coupled to mass spectrometry (GC-MS) was optimized and validated for the determination of pesticide residues (pirimiphos-methyl, flutriafol, cyproconazole, and bifenthrin) in dehydrated green tea leaves. After low-temperature partitioning (LTP), the extract in acetonitrile was subjected to a clean-up step using primary secondary amine (PSA) and octadecylsilane (C18) as sorbents for chlorophyll removal. The optimized SLE/LTP-GC-MS method was validated, and it proved to be effective and selective for extracting pesticides from green tea samples, presenting limit of detection (LOD) and limit of quantification (LOQ) of 0.015 and 0.050 mg kg-1, respectively. Recovery ranged between 81-111%, coefficients of variation were less than 16% and coefficients of determination (R2) were greater than 0.990. The optimized and validated method was applied to green tea and 13 other tea varieties sampled in South and Southeast regions of Brazil. The pesticides under study were detected in some of those samples at values higher than the maximum residue limits (MRLs) allowed by the European Union. solidliquid solid liquid lowtemperature low temperature SLE/LTP SLELTP SLE LTP (SLE/LTP GCMS GC MS (GC-MS pirimiphosmethyl, pirimiphosmethyl pirimiphos methyl, methyl (pirimiphos-methyl flutriafol cyproconazole bifenthrin leaves LTP, , (LTP) cleanup clean up PSA (PSA C18 C (C18 removal SLE/LTPGCMS SLELTPGCMS LOD (LOD LOQ (LOQ 0015 0 015 0.01 0050 050 0.05 kg1, kg1 kg 1, 1 kg-1 respectively 81111%, 81111 81 111%, 111 81-111% 16 R2 R (R2 0990 990 0.990 Brazil MRLs (MRLs Union (LTP C1 (C1 LTPGCMS 001 01 0.0 005 05 kg- 81111% 8111 8 111% 11 81-111 (R 099 99 0.99 (C 00 0. 811 81-11 09 9 0.9 81-1 81-

RESUMO: O uso de métodos não destrutivos e de baixo custo para determinação de área foliar tem ganhado importantes aplicações. Os objetivos da pesquisa foram (i) propor um método não destrutivo para estimar a área foliar da cultura da mamona e (ii) construir equações que estimem com precisão e rapidez a área foliar da espécie. Foram coletadas mil folhas sadias e expandidas de cinco cultivares de mamona (New Zealand Purple, Sipeal, Carmencita, Amarelo de Irecê e IAC-80), sendo coletadas 200 folhas de cada uma. O comprimento máximo, largura máxima e área foliar foram calculados para cada folha. Foi calculado o produto entre comprimento e largura (LW). Foram realizados testes com diferentes modelos de regressão linear e não linear entre área foliar e dimensões lineares das folhas de cada cultivar. Os modelos utilizados foram linear, linear sem intercepto e potência. Os critérios para escolha dos melhores modelos para estimar a área foliar da mamona foram maior coeficiente de determinação, maior coeficiente de correlação linear de Pearson, menor critério de informação de Akaike, maior índice de concordância de Willmott e menor raiz do erro quadrático médio. As equações que apresentaram melhores critérios para estimativa da área foliar das cultivares de mamona foram aquelas que utilizaram o produto entre comprimento e largura, em comparação às equações que utilizaram apenas uma dimensão foliar. O modelo ŷ = 0,439 × LW pode ser utilizado para estimar com precisão e rapidez a área foliar da mamona por meio de medidas lineares das folhas, utilizando o produto entre comprimento e largura (LW), independente da cultivar escolhida. RESUMO aplicações i (i ii (ii espécie New Purple Sipeal Carmencita IAC80, IAC80 IAC 80 , IAC-80) 20 máximo folha LW. . (LW) potência Pearson Akaike médio 0439 0 439 0,43 LW, escolhida IAC8 8 IAC-80 2 (LW 043 43 0,4 IAC-8 04 4 0, IAC-

ABSTRACT: Using non-destructive and low-cost methods to determine leaf area has gained important applications. The research objectives were (i) to propose a non-destructive method to estimate the leaf area of castor bean crops and (ii) to build equations that accurately and quickly estimate the leaf area of specie. One thousand healthy and expanded leaves of five castor bean cultivars (New Zealand Purple, Sipeal, Carmencita, Amarelo de Irecê, and IAC-80) were collected, and 200 leaves were collected from each. The maximum length, maximum width, and leaf area were calculated for each leaf. The product between length and width (LW) were calculated. We performed tests with different linear and non-linear regression models between leaf area and linear leaf dimensions of each cultivar. The models used were linear, linear without intercept, and power. The criteria for choosing the best models to estimate the leaf area of castor beans were a higher coefficient of determination, more elevated Pearson’s linear correlation coefficient, lower Akaike information criterion, higher Willmott agreement index, and smallest root mean square error. The equations that presented the best criteria for estimating the leaf area of castor bean cultivars were those that used the product between length and width, compared to equations that used only one leaf dimension. The model ŷ = 0.439 × LW can be used to accurately and quickly estimate the castor bean leaf area through linear measurements of the leaves, using the product between length and width (LW), regardless of the cultivar chosen. ABSTRACT nondestructive non destructive lowcost low cost applications i (i ii (ii specie New Purple Sipeal Carmencita Irecê IAC80 IAC 80 IAC-80 20 (LW nonlinear intercept power determination Pearsons Pearson s criterion index error dimension 0439 0 439 0.43 LW, , chosen IAC8 8 IAC-8 2 043 43 0.4 IAC- 04 4 0.

The emergence of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) stands for being the most serious epidemic (so far) of the 21st century. However, only a few computational studies have investigated the molecular mechanisms underlying the neutralization of the spike protein by antibodies of different classes. Hence, bioinformatic methods were employed to unravel the factors contributing to the remarkable neutralization capacity exhibited by specific antibodies. Initially, crystallographic structures of IgA monomeric / dimeric, IgG, and IgM antibodies binding with the receptor-binding domain region of the SARS-CoV-2 spike protein were retrieved. Subsequently, rigid molecular docking and molecular dynamic simulations were performed over 100 ns with explicit water solvation. Lastly, an energy decomposition was conducted to estimate the binding affinity using the last frames from molecular dynamics. The results revealed a higher binding affinity for both monomeric and dimeric forms of IgA antibodies against the spike protein. Additionally, a greater number of hydrogen bonds were observed during their interaction with the spike protein, as well as greater structural instability along the time and especially a more thermodynamically favorable interaction affinity. In this way, the research contributes a small piece to the complex puzzle of understanding the humoral immune response induced by the SARS-CoV-2 virus. SARSCoV2 SARSCoV SARS CoV (SARS-CoV-2 so far st century However classes Hence Initially IgG receptorbinding receptor SARS-CoV- retrieved Subsequently 10 solvation Lastly dynamics Additionally way virus (SARS-CoV- SARS-CoV 1 (SARS-CoV

ABSTRACT Potassium is a nutrient with the potential to increase plant tolerance to salt stress. The aim of this study was to evaluate the production and quality of kale subjected to salt stress and potassium concentrations in a protected environment. The experimental design was in split plots, with plots composed of five nutrient solutions (control treatment, S1 - standard nutrient solution prepared in low-salinity water, 0.5 dS m-1 (500 mg L-1 of KNO3), and four nutrient solutions prepared in brackish waters (3.5 dS m-1) containing four concentrations of KNO3 (S2 - 500 mg L-1, S3 - 625 mg L-1, S4 - 750 mg L-1, S5 - 1,000 mg L-1), and subplots represented by two leaf kale cultivars (Manteiga and Manteiga da Geórgia). Leaf production variables and post-harvest physical and chemical qualities were evaluated. The saline nutrient solution with the addition of NaCl (S2) reduced production but did not reduce the post-harvest quality of kale. The extra addition of KNO3 at 25% (S3) was efficient in reducing the deleterious effects of salt stress on the variables leaf length, leaf area, leaf production, and number of bunches. The cv. Manteiga da Geórgia was more tolerant to salt stress than the cv. Manteiga. environment control treatment S lowsalinity low salinity water 05 0 5 0. m1 m 1 m- (50 L1 L L- KNO3, KNO , KNO3) 3.5 35 3 (3. S2 (S 50 L1, 1, 62 75 1000 000 1,00 L-1) Geórgia. . Geórgia) postharvest post harvest evaluated 25 (S3 length area bunches cv (5 3. (3 6 7 100 00 1,0 2 ( 10

RESUMO O potássio é um nutriente com potencial para aumentar a tolerância das plantas ao estresse salino. O objetivo deste estudo foi avaliar a produção e a qualidade da couve submetida ao estresse salino e às concentrações de potássio em ambiente protegido. O delineamento experimental adotado foi em parcela subdivididas, sendo as parcelas compostas por cinco soluções nutritivas (tratamento controle, S1 - solução nutritiva padrão usando água de baixa salinidade, 0,5 dS m-1 (500 mg L-1 de KNO3), e quatro soluções nutritivas preparadas em águas salobras (3,5 dS m-1) contendo quatro concentrações de KNO3 (S2 - 500 mg L-1, S3 - 625 mg L-1, S4 - 750 mg L-1, S5 - 1.000 mg L-1). As subparcelas foram representadas por duas cultivares de couve folha (Manteiga e Manteiga da Geórgia). Foram avaliadas as variáveis de produção de folhas e qualidades físicas e químicas pós-colheita. A solução nutritiva salinizada com adição de NaCl (S2) reduziu a produção, mas não reduziu a qualidade pós-colheita da couve folha. A adição extra de KNO3 em 25% (S3) foi eficiente para reduzir o efeito deletério do estresse salino sobre as variáveis comprimento de folha, área foliar, produção e número de maços. A cv. Manteiga da Geórgia se mostrou mais tolerante ao estresse salino que a cv. Manteiga. protegido subdivididas tratamento controle S salinidade 05 0 5 0, m1 m 1 m- (50 L1 L L- KNO3, KNO , KNO3) 3,5 35 3 (3, S2 (S 50 L1, 1, 62 75 1000 000 1.00 L1. . L-1) Geórgia. Geórgia) póscolheita. póscolheita pós colheita. colheita 25 (S3 foliar maços cv (5 3, (3 6 7 100 00 1.0 2 ( 10 1.

Abstract Objective To evaluate the association between inflammatory markers and abdominal fat assessed by ultrasound in prepubertal children with and without excess weight. Methods A cross-sectional study involving 241 prepubertal children, 156 with obesity, 37 with overweight, and 48 with normal weight, aged five to ten years, who were followed at a research unit on Childhood Obesity from a teaching hospital belonging to a public health system. The concentration of interleukin-6, tumor necrosis factor-α and C-reactive protein were assessed and regression analyses, considering outcome variables such as abdominal wall and intra-abdominal fat thickness measured by ultrasound, were performed. Results The findings highlighted an association between abdominal fat and inflammatory markers, even in children at this young age group. Subcutaneous fat showed a stronger association with inflammatory biomarkers compared to intra-abdominal fat when performing logistic regression, with a positive association between tumor necrosis factor-α and abdominal wall thickness equal to or greater than the 75th percentile in adjusted logistic regression (OR: 18.12; CI 95 %: 1.57: 209.55). Conclusions Abdominal wall fat, in contrast to what is often observed in adults, appears to have a greater impact on chronic inflammation related to excessive weight in very young children. crosssectional cross sectional 24 15 obesity 3 overweight 4 years system interleukin6, interleukin6 interleukin 6, 6 interleukin-6 factorα factor α Creactive C reactive analyses intraabdominal intra performed group th OR (OR 18.12 1812 18 12 9 % 1.57 157 1 57 209.55. 20955 209.55 . 209 55 209.55) adults 2 interleukin- 18.1 181 1.5 5 2095 209.5 20 18. 1. 209.

ABSTRACT Lowland rice in Santa Catarina (SC), Brazil, is grown as a sole crop, which has aggravated problems with weeds. In this context, the objective of this study was to evaluate the efficacy of weed management systems in soybean crops to decrease weed infestation in lowland rice production areas, using pre- and post-emergence herbicides. The experiment was conducted in Turvo, SC, from August 2021 to April 2022. A randomized block design with four replications was used, in a 6 × 5 factorial arrangement. The factors consisted of six pre-emergence herbicides treatments (S-metolachlor, diclosulam, sulfentrazone, sulfentrazone + diuron, pyroxasulfone + flumioxazin, and a control without herbicide), and five post-emergence herbicide treatments: control without herbicide, glyphosate at two rates (930 and 1,550 g a.e. ha-1), applied alone or in combination with clethodim. The herbicide sulfentrazone caused persistent phytotoxicity and resulted in the lowest soybean grain yield. The herbicide S-metolachlor was ineffective in controlling weed species, except barnyard grass, even when combined with post-emergence application. The poor control of these weed species does not result in significant interference, causing no significant decreases in grain yield of soybean crops grown in floodplain soils. The use of S-metolachlor, diclosulam, and pyroxasulfone + flumioxazin, combined with post-emergence application of glyphosate (930 g a.e. ha-1), resulted in highly effective control of barnyard grass, inhibiting weed seed production. Only the combination of glyphosate (1,550 g a.e. ha-1) with clethodim can suppress barnyard grass seed production without using pre-emergence herbicides. SC , (SC) Brazil crop weeds context areas pre postemergence post emergence Turvo 202 2022 used arrangement preemergence Smetolachlor, Smetolachlor S metolachlor, metolachlor (S-metolachlor diclosulam diuron flumioxazin herbicide) 930 (93 1550 1 550 1,55 ae e a.e ha1, ha1 ha interference soils (1,55 ha-1 (SC 20 93 (9 155 55 1,5 (1,5 ha- 2 9 ( 15 1, (1, (1

RESUMO O arroz irrigado em Santa Catarina é cultivado em monocultivo, o que tem agravado os problemas com plantas daninhas. Deste modo, o objetivo deste estudo foi avaliar a eficiência de sistemas de manejo de plantas daninhas na cultura da soja sobre a redução da infestação de plantas daninhas em uma área de produção de arroz irrigado, utilizando para isso herbicidas em pré e/ou pós-emergência da soja. O experimento foi conduzido no município de Turvo - SC no período de agosto de 2021 a abril de 2022. Utilizou-se o delineamento de blocos casualizados com tratamentos organizados em esquema fatorial 6 × 5, com quatro repetições. O fator A constou de seis tratamentos aplicados em pré-emergência, os herbicidas utilizados foram: S-metolachlor, diclosulam, sulfentrazone, sulfentrazone + diuron, pyroxasulfone + flumioxazin, além de uma testemunha sem herbicida. Já o fator B constou de cinco tratamentos aplicados em pós-emergência: testemunha sem herbicida, gyphosate em duas doses (930 e 1550 g e.a. ha-1), aplicadas de forma isoladas ou em associação com clethodim. O herbicida S-metolachlor foi ineficiente para o controle de outras plantas daninhas, mesmo quando combinado com a aplicação em pós-emergência. O controle deficiente destas espécies não resulta em significativa interferência, não causando decréscimo na produtividade de grãos da soja, em ambientes de terras baixas. O uso dos herbicidas S-metolachlor, diclosulam e pyroxasulfone + flumioxazin, combinados com a aplicação em pós-emergência de glyphosate (930 g e.a. ha-1) resultou em controle eficiente de capim-arroz e inibiu a produção de sementes. Apenas a associação de glyphosate (1550 g e.a. ha-1) com clethodim suprimiu a produção de sementes de capim-arroz, sem a aplicação de herbicidas em pré-emergência. monocultivo modo eou pósemergência pós emergência 202 2022 Utilizouse Utilizou se 5 repetições préemergência, préemergência emergência, pré-emergência foram Smetolachlor, Smetolachlor S metolachlor, metolachlor diuron flumioxazin 930 (93 155 ea e.a ha1, ha1 ha 1 , pósemergência. emergência. interferência baixas ha-1 capimarroz capim (155 capimarroz, arroz, préemergência. 20 93 (9 15 ha- (15 2 9 ( (1