The first step in the synthesis of polyaniline doped with dodecylbenzene sulfonic acid is the synthesis of the anilinium dodecylbenzene sulfonate salt obtained through the reaction between aniline and dodecylbenzene sulfonic acid in aqueous medium. In this work, theoretical models were developed to simulate the formation mechanism of this salt in an aqueous medium. Changes in energy, frontier orbitals, gap energy, charge distribution and thermodynamic parameters were calculated. These theoretical results were correlated with the experimental data from the synthesis of the salt and from infrared spectroscopy. Theoretical models suggested that the solubilization of dodecylbenzene sulfonic acid and aniline in water are energetically and thermodynamically favorable processes. Interactions between the frontier orbitals indicated the formation of water-insoluble anilinium dodecylbenzene sulfonate salt. These molecular modeling results agree with experimental data indicating that the theoretical method used was efficient in simulating the reaction system. medium work energy calculated spectroscopy processes waterinsoluble insoluble system

Lantana caatingensis Moldenke (Verbenaceae) is an endemic plant from northeastern Brazil. However, its chemical composition is almost unknown. This study aimed to characterize the chemical compounds found in L. caatingensis and investigate the antileishmanial potential of its hydroalcoholic extract and polar fractions. Compounds present in the hydroalcoholic extract obtained from L. caatingensis leaves and its polar fractions (ethyl acetate and methanolic) were analyzed by liquid chromatography with a photodiode-array detector coupled to electrospray ionization quadrupole time-of-flight mass spectrometry. An antileishmanial assay was performed in a 96-well plate against Leishmania major promastigotes using resazurin on a plate spectrophotometer and the results were expressed as percentage of growth inhibition. Nine compounds were determined in the investigated extract and fractions, classified as flavonoids, flavonoid C-glycosides and phenylethanoid glycosides. The antileishmanial activity revealed that the hydroalcoholic extract and the ethyl acetate fraction were active against L. major promastigotes with inhibitory concentration of 71.78 and 26.86 µg mL-1, respectively, while the methanolic fraction was inactive (478.40 µg mL-1). This is the first report on the chemical composition and antileishmanial activity of L. caatingensis extracts. These results contribute to further knowledge of species belonging to the Lantana genus. Verbenaceae (Verbenaceae Brazil However unknown L photodiodearray photodiode array timeofflight time flight spectrometry 96well well 96 inhibition flavonoids Cglycosides C glycosides 7178 71 78 71.7 2686 26 86 26.8 mL1, mL1 mL 1, 1 mL-1 respectively 478.40 47840 478 40 (478.4 mL1. . mL-1) extracts genus 9 717 7 71. 268 2 8 26. mL- 478.4 4784 47 4 (478. 478. (478 (47 (4 (

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

In silico and in vitro tests can reveal promising anti-leishmania activity for natural products and their derivatives. The aim of this study was to investigate in silico the pharmacological activities of potential new chalcones and their leishmanicidal potential in vitro. The in silico study was carried out using the PASS, MolPredictX and Molegro Virtual Docker 6.0 programs. Antiparasitic activity was assessed in axenic promastigote and amastigote forms of Leishmania braziliensis. The cytotoxicity tests used the J77G8 cell line. The chalcones exhibited 50% cytotoxic concentration values (CC50) values > 50 μM. Chalcone 4 (named FERAI) presented the best activity with concentration for 50% of promastigotes and intracellular parasites forms (EC50) of 9.75 ± 1.7 and 10.13 ± 1.7 μM for promastigote and amastigote, respectively. Reactive oxygen species (ROS) testing presented increased ROS levels in the parasite at the FERAI concentrations of 10 μM (56.33%), 20 μM (61.76%) and 30 μM (67.13%). Molecular docking revealed interactions (binding energy) between FERAI and the enzymes UDP-glycosyl pyrophosphorylase (-56.8384), dihydroorotate-dehydrogenase (-132.276) and trypanothione-reductase (-151.281). Our results demonstrated the anti-leishmanial activity of chalcones, especially FERAI, with a noted raising of ROS levels in the parasite. Molecular docking revealed dihydroorotate dehydrogenase and trypanothione reductase as potential pharmacological targets for FERAI. antileishmania anti leishmania derivatives PASS 60 6 0 6. programs braziliensis JG J G J77G line CC50 CC (CC50 5 named EC50 EC (EC50 975 9 75 9.7 17 1 7 1. 1013 13 10.1 respectively (ROS 56.33%, 5633 56.33% , 56 33 (56.33%) 2 61.76% 6176 61 76 (61.76% 3 67.13%. 6713 67.13% . 67 (67.13%) binding energy UDPglycosyl UDP glycosyl 56.8384, 568384 56.8384 8384 (-56.8384) dihydroorotatedehydrogenase 132.276 132276 132 276 (-132.276 trypanothionereductase 151.281. 151281 151.281 151 281 (-151.281) antileishmanial leishmanial CC5 (CC5 EC5 (EC5 97 9. 101 10. 563 56.33 (56.33% 61.76 617 (61.76 671 67.13 (67.13% 56838 56.838 838 (-56.8384 132.27 13227 27 (-132.27 15128 151.28 15 28 (-151.281 (CC (EC 56.3 (56.33 61.7 (61.7 67.1 (67.13 5683 56.83 83 (-56.838 132.2 1322 (-132.2 1512 151.2 (-151.28 56. (56.3 61. (61. 67. (67.1 568 56.8 8 (-56.83 132. (-132. 151. (-151.2 (56. (61 (67. (-56.8 (-132 (-151. (56 (6 (67 (-56. (-13 (-151 (5 ( (-56 (-1 (-15 (-5 (-

The in silico study aimed to suggest phytochemicals from Commiphora leptophloeos leaves essential oil as therapies against coronavirus disease (COVID-19) (or severe acute respiratory syndrome coronavirus 2, SARS-CoV-2). For that, we used molecular docking (MD), absorption, distribution, metabolism, excretion, and toxicity (ADMET) parameters, and pharmacokinetic analysis. MD showed the presence of hydrophobic and hydrogen bonds for nine compounds. β-Selinene and bicyclogermacrene showed the best interaction values with the protein Mpro (ID: 6Y2F) (-5.9) and chimeric receptor complexed with its receptor human ACE2 (ID: 6VW1) (-6.1 and -5.5) proteins, as well as low gastrointestinal and high epithelial absorptions, medium permeability for Caco-2 cells and high epithelial permeability, low oral excretion, and were inhibitors of CYP2C19 and CYP2C9 enzymes. On the other hand, both were not permeable to the blood-brain barrier and inhibitors or substrates for glycoprotein-D, and showed carcinogenic potential, but only β-selinene was considered mutagenic. Although little bioavailable, both presented aspects structurally adequate, being compounds with moderate synthesis difficulty. Therefore, more analyses are necessary to evaluate the mechanism of action and unsatisfactory parameters foreseen in bioinformatic assays. COVID19 COVID 19 (COVID-19 2 SARSCoV2. SARSCoV2 SARSCoV SARS CoV . SARS-CoV-2) that MD, , (MD) absorption distribution metabolism excretion ADMET (ADMET analysis βSelinene β Selinene ID (ID 6Y2F YF Y F 5.9 59 5 9 (-5.9 ACE 6VW1 VW 6.1 61 6 1 (-6. 5.5 55 -5.5 proteins absorptions Caco2 Caco Caco- CYPC CYP C CYP2C1 CYP2C enzymes hand bloodbrain blood brain glycoproteinD, glycoproteinD glycoprotein D, D glycoprotein-D potential βselinene selinene mutagenic bioavailable adequate difficulty Therefore assays COVID1 (COVID-1 SARS-CoV-2 (MD 5. (-5. 6VW 6. (-6 -5. (COVID- SARS-CoV- (-5 (- -5 (COVID SARS-CoV ( -

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-

Fruits of Schinus terebinthifolia Raddi were investigated. A fast and efficient method for the simultaneous determination of 11 polyphenolic substances by high performance liquid chromatography-diode array detector (HPLC-DAD) was applied. Limits of quantification ranged between 0.78 and 3.14 mg L-1. High concentrations of kaempferol were found. An exploratory evaluation was performed using principal component analysis (PCA) for fruit origin differentiation. Total phenolic content (TPC) ranged from 274 to 517 mg GAE 100 g-1; total flavonoid content (TFC) ranged from 101 to 283 mg QE 100 g-1. In vitro analyses showed that antioxidant capacity with 2,2-diphenyl-1-picrylhydrazyl (DPPH) ranged from 1.7 to 7 µM DPPH 100 g-1. The bacteriostatic and bactericidal effect were also evaluated against: Bacillus subtilis, B. cereus, Staphylococcus aureus, Escherichia coli, Pseudomonas aeruginosa, Salmonella choleraesuis, Candida albicans and C. glabrata, using broth microdilution assay. It can be inferred that S. terebinthifolia Raddi fruit has the potential to act as an ally in the search for new alternatives in the action against pathogens, and it can be used as a potential natural antioxidant and antimicrobial agent. Metals (Cu, Fe, Mg, Mn and Zn) were also determined by flame atomic absorption spectrometry (FAAS), with emphasis on high concentrations of Mg, Zn and Fe. investigated 1 chromatographydiode chromatography diode HPLCDAD HPLC DAD (HPLC-DAD applied 078 0 78 0.7 314 3 14 3.1 L1. L1 L 1. L-1 found PCA (PCA differentiation TPC (TPC 27 51 10 g1 g g-1 TFC (TFC 28 g1. 2,2diphenyl1picrylhydrazyl 22diphenyl1picrylhydrazyl diphenylpicrylhydrazyl 2,2 diphenyl picrylhydrazyl 2 (DPPH 17 subtilis B cereus aureus coli aeruginosa choleraesuis C glabrata assay S pathogens agent Cu, Cu (Cu Fe Mg FAAS, FAAS , (FAAS) 07 0. 31 3. L- 5 g- 2diphenyl1picrylhydrazyl 22 2, (FAAS

This research aims to develop new 3D (three-dimensional) printable resins made from methacrylate salts of imidazole, 2-methyl-imidazole, and 1-methyl-imidazole, with glycerol trimethacrylate serving as a crosslinking agent. With their backbone structure, these resins are easy and rapid to prepare, offering an alternative to conventional ones. Reinforced with terpene-based additives such as α-pinene, (R)-limonene, trans-ethyl cinnamate, and safrole, they present a diverse range of fifteen resin formulations. Each resin underwent printability tests, including printing tests, which revealed accuracy, precision, and dimensional stability compared to a commercial resin and its respective digital 3D models. Mechanical tests further demonstrated that adding alpha-pinene and (R)-limonene enhanced hardness, while safrole had the opposite effect. Resins containing α-pinene and (R)-limonene as additives showcased an elasticity modulus comparable to the commercial resin. According to mechanical tests, a cytocompatibility assay was conducted for the best resin, showing that this resin holds potential for developing drug delivery systems and other biomedical devices. D threedimensional three (three-dimensional imidazole 2methylimidazole, 2methylimidazole methylimidazole 2 methyl 2-methyl-imidazole 1methylimidazole, 1methylimidazole 1 1-methyl-imidazole agent structure prepare ones terpenebased terpene based αpinene, αpinene α pinene, pinene Rlimonene, Rlimonene R limonene, limonene transethyl trans ethyl cinnamate formulations accuracy precision models alphapinene alpha hardness effect devices

This study evaluated the potential of naphthoxazoles derived from lapachol as fluorescent deoxyribonucleic acid (DNA) probes. We synthesized three 2-substituted naphthoxazoles: one with a phenyl group (LOX1), and two with 2-hydroxyphenyl (LOX2) and 4-fluorophenyl (LOX3) groups, respectively. The compounds were synthesized using the Debus-Radziszewski reaction between the lapachol and aldehydes. The quantum yield (Φf) was determined using the classical relative method with 4’,6-diamidino-2-phenylindole (DAPI) as the standard, and the fluorescence lifetime (τf) was measured with a lifetime fluorescence spectrometer. The naphthoxazoles exhibited low fluorescence emission and consequently low values of Φf in their free form, demonstrating behavior similar to that of DAPI. These compounds displayed notably large Stokes shifts (approximately 340 nm) and the τf in the nanosecond range. DNA binding studies were conducted by monitoring changes in the absorption properties of naphthoxazoles in the absence and presence of calf thymus DNA at different concentrations. The results indicated that naphthoxazoles interacted with DNA through groove binding. LOX2 exhibited a binding constant (Kb) of 2.70 × 104 M-1, indicating strong binding to the biomolecule. These findings underscore the potential of LOX1, LOX2, and LOX3 as candidates for use as fluorescent DNA probes. (DNA probes 2substituted substituted 2 LOX1 LOX , (LOX1) 2hydroxyphenyl hydroxyphenyl (LOX2 4fluorophenyl fluorophenyl 4 (LOX3 groups respectively DebusRadziszewski Debus Radziszewski aldehydes (Φf 4,6diamidino2phenylindole 46diamidino2phenylindole diamidinophenylindole ,6 diamidino phenylindole 6 DAPI (DAPI standard (τf spectrometer form approximately 34 nm range concentrations Kb (Kb 270 70 2.7 10 M1, M1 M 1, 1 M-1 biomolecule (LOX1 (LOX 6diamidino2phenylindole 3 27 7 2. M-

RESUMO O objetivo da pesquisa foi avaliar a secagem da polpa de trapiá com a adição de aditivos de secagem, determinando a cinética de secagem e as propriedades termodinâmicas das amostras. Foram elaboradas formulações a partir da polpa e os aditivos monoglicerídeos, carboximetilcelulose - CMC e goma guar em diferentes combinações e concentrações (F1 - 0,5% de CMC e 0,5% de Monoglicerídeos; F2 - 0,5% de Goma Guar e 0,5% de Monoglicerídeos; e F3 - 0,25% de Goma Guar, 0,5% de CMC e 0,5% de Monoglicerídeos). A secagem foi realizada a 50, 60 e 70 ºC com camadas de 0,5 cm de espessura. A cinética de secagem foi determinada e diferentes modelos matemáticos foram ajustados aos dados. O modelo Midilli foi o que melhor representou a cinética de secagem, com coeficientes de determinação ≥ 0,9985. As difusividades efetivas aumentaram com o aumento da temperatura, com magnitudes da ordem de 10-10 m2 s-1. As variações de entalpia (ΔH) diminuíram com o aumento da temperatura e foram positivas. As variações de entropia (ΔS) foram negativas e inversamente proporcionais à temperatura. A variação da energia livre de Gibbs (ΔG) foi positiva e aumentou com o aumento da temperatura. amostras monoglicerídeos F1 F (F 05 0 5 Monoglicerídeos 025 25 0,25 Monoglicerídeos. . Monoglicerídeos) 50 6 7 0, espessura dados 09985 9985 0,9985 1010 10 10-1 m s1. s1 s 1. 1 s-1 ΔH (ΔH positivas ΔS (ΔS ΔG (ΔG 02 2 0,2 0998 998 0,998 101 10- s- 099 99 0,99 09 9 0,9

ABSTRACT The objective of the research was to study the drying of trapiá pulp with the addition of drying aids, determining the drying kinetics and thermodynamic properties of the samples. Formulations of the pulp was treated with the additives monoglycerides, carboxymethylcellulose - CMC and guar gum in different combinations and concentrations (F1 - 0.5% CMC and 0.5% Monoglycerides; F2 - 0.5% Guar Gum and 0.5% Monoglycerides; and F3 - 0.25% Guar Gum, 0.5% CMC and 0.5% Monoglycerides) trapiá. Drying was carried out at 50, 60 and 70 ºC with 0.5 cm thick layers. The drying kinetics were determined, and different mathematical models fitted to the data. The Midilli model best represented the drying kinetics, with determination coefficients ≥ 0.9985. The effective diffusivities increased with increase in temperature with magnitudes to the order of 10-10 m2 s-1. The enthalpy variations (ΔH) reduced with increase in temperature and were positive. The entropy variations (ΔS) were negative and inversely proportional to the temperature. The variation in Gibbs free energy (ΔG) was positive and increased with increase in temperature. aids samples monoglycerides F1 F (F 05 0 5 Monoglycerides 025 25 0.25 50 6 7 0. layers determined data 09985 9985 0.9985 1010 10 10-1 m s1. s1 s 1. 1 s-1 ΔH (ΔH ΔS (ΔS ΔG (ΔG 02 2 0.2 0998 998 0.998 101 10- s- 099 99 0.99 09 9 0.9

Hair can provide chemical information about drug use. This study employed matrix-assisted laser desorption ionization mass spectrometry (MALDI-MS) to detect drugs in hair samples. The technique was used to detect cocaine (COC, molecular weight (Mw) = 303.14 Da) and its main metabolites, benzoylecgonine (BZE, Mw = 289.13 Da), cocaethylene (COCE, Mw = 317.16 Da) and ecgonine methyl ester (EME, Mw = 199.12 Da) in hair strands using 2,5-dihydroxybenzoic acid (DHB, 7.0 mg mL-1) and α-cyano-4-hydroxycinnamic acid (CHCA, at concentrations of 1.5, 3.0, 7.0, and 10 mg mL-1) as the evaluated matrices. Among these, CHCA was selected. Subsequently, the qualitative results obtained by MALDI(+) MS were correlated with the quantitative analyses of gas chromatography-mass spectrometry (GC-MS), demonstrating a significant correlation in responses (70%), with the detection of analytes by MALDI(+) MS even at low concentrations, determined by GC-MS. The concentration ranges obtained by GC MS analysis were from 0.6 to 4.1 ng mg-1 of COC, and from 0.05 to 0.4 ng mg-1 of COCE. The effect of pre-washing on the detection of COC and its metabolites was also evaluated, and the results indicated less influence from the pre-washing stage and confirmed the reduction in COC detection in hair exposed to bleaching. use matrixassisted matrix assisted MALDIMS MALDI (MALDI-MS samples (COC (Mw 30314 303 14 303.1 Da BZE, BZE (BZE 28913 289 13 289.1 Da, , COCE, COCE (COCE 31716 317 16 317.1 EME, EME (EME 19912 199 12 199.1 2,5dihydroxybenzoic 25dihydroxybenzoic dihydroxybenzoic 2,5 2 5 DHB, DHB (DHB 70 7 0 7. mL1 mL 1 mL-1 αcyano4hydroxycinnamic αcyanohydroxycinnamic α cyano 4 hydroxycinnamic CHCA, (CHCA 15 1.5 30 3 3.0 matrices these selected Subsequently MALDI+ + MALDI(+ chromatographymass chromatography GCMS, GCMS (GC-MS) 70%, 70% (70%) GCMS. MS. GC-MS 06 6 0. 41 4. mg1 mg- 005 05 0.0 04 prewashing pre washing bleaching 3031 303. 2891 28 289. 3171 31 317. 1991 19 199. 5dihydroxybenzoic 25 2, mL- αcyano 1. 3. MALDI( (GC-MS (70% 00 (70 (7 (

Electrooxidation is an efficient method for treating effluents with high concentrations of ammoniacal nitrogen and organic matter (R), in the presence of chloride ions (Cl-). The present study aimed at degrading ammoniacal nitrogen and organic matter from an effluent generated at a fertilizer storage port terminal. For this purpose, a batch electrochemical reactor with mechanical agitation was used, with a Ti/RuO2 anode. The parameters studied were the current density that varied in 20, 40 and 60 mA cm-2, the concentration of chloride ions that was 0.04, 0.74, 0.90 to 0.81 mol L-1 and the electrolysis time that varied from 4.0, 5.0, 7.0 and 8.0 h. A 22 experimental design was conducted to determine the significance level of the parameters studied. The results obtained indicated the removal of 99.99% of N-NH3 and 75.60% of total organic carbon (TOC) when a current density of 60 mA cm-2 and a Cl- concentration of 35.5 g L-1 were applied, after 4.0 h of electrolysis. R, R , (R) Cl. Cl . (Cl-) terminal purpose used TiRuO2 TiRuO Ti RuO2 RuO Ti/RuO anode 20 4 6 cm2, cm2 cm 2, 2 004 0 04 0.04 074 74 0.74 090 90 0.9 081 81 0.8 L1 L 1 L- 50 5 5.0 70 7 7. 80 8 8. 9999 99 99.99 NNH3 NNH N NH3 NH N-NH 7560 75 75.60 TOC (TOC cm- 355 35 35. applied 4. (R (Cl- 00 0.0 07 0.7 09 9 0. 08 5. 999 99.9 756 75.6 3 (Cl 99. 75.

RESUMO O feijão é um importante componente da dieta humana, sendo capaz de suprir grande parte das necessidades proteicas diárias dos indivíduos, além de conter quantidades consideráveis de ferro, cálcio, vitaminas, carboidratos, fibras e lisina. A germinação controlada é uma técnica acessível e eficaz que visa melhorar as qualidades nutricionais, funcionais e sensoriais de sementes destinadas ao consumo alimentar. O objetivo deste estudo foi caracterizar feijão Phaseolus vulgaris das variedades carioca, branco, preto, gordo e feijão-caupi (Vigna unguiculata) in natura e germinado. O processo de germinação foi realizado em bandejas contendo substrato areia (350 g), em condições ambientais de laboratório. Em seguida, os grãos in natura e germinados foram avaliados quanto às variáveis físico-químicas em triplicata. A germinação do feijão aumentou o teor de umidade, atividade de água, cinzas, pH, acidez álcool solúvel, proteínas, ácido ascórbico, fenóis, taninos, flavonóides, antocianinas e carotenóides. Por outro lado, houve redução no teor de lipídios, amido e açúcares totais nas sementes de feijão. Com o aumento dos compostos bioativos, constatou-se que o processo de germinação é um excelente método para aumentar a qualidade nutricional do feijão. humana indivíduos ferro cálcio vitaminas carboidratos lisina nutricionais alimentar carioca branco preto feijãocaupi caupi Vigna unguiculata germinado 350 (35 g, g , g) laboratório seguida físicoquímicas físico químicas triplicata umidade água cinzas pH solúvel proteínas ascórbico fenóis taninos flavonóides carotenóides lado lipídios bioativos constatouse constatou se 35 (3 3 (

ABSTRACT Beans are a vital component of the human diet, being able to supply a large part of the daily protein requirements of individuals, in addition to containing considerable amounts of iron, calcium, vitamins, carbohydrates, fiber, and lysine. Controlled germination is an accessible and effective technique that aims to improve the nutritional, functional, and sensory qualities of seeds intended for food consumption. This study aimed to characterize fresh and germinated beans of Phaseolus vulgaris (carioca, branco, preto, gordo varieties) and Vigna unguiculata (cowpea). The germination process was conducted in trays containing the sand substrate (350 g) in the environmental conditions of the laboratory. The fresh and germinated beans were evaluated for physicochemical variables in triplicate. The germination process increased moisture content, water activity, ash, pH, soluble alcohol acidity, proteins, ascorbic acid, phenols, tannins, flavonoids, anthocyanins, and carotenoids. On the other hand, there was a reduction in the content of lipids, starch, and total sugars in bean seeds. With the increase in bioactive compounds, it was found that the germination process is an excellent method for increasing the nutritional quality of beans. diet individuals iron calcium vitamins carbohydrates fiber lysine functional consumption carioca, carioca (carioca branco preto varieties cowpea. cowpea . (cowpea) 350 (35 g laboratory triplicate activity ash pH acidity proteins acid phenols tannins flavonoids anthocyanins carotenoids hand lipids starch compounds (cowpea 35 (3 3 (

This study details the preparation, antileishmanial assay, and in silico analysis of twenty 2-hydroxy-3-(1,2,3-triazolyl)propyl vanillin derivatives. These compounds were synthesized in three steps and evaluated against Leishmania infantum, Leishmania amazonensis, and Leishmania braziliensis promastigotes. Compounds 3s and 3t were the most effective, showing good activity against all Leishmania species tested. Molecular docking indicated that all compounds bind favorably to the sterol 14α-demethylase (CYP51) enzyme from L. infantum. ADMET (absorption, distribution, metabolism, excretion and toxicity) analysis indicated good oral bioavailability, non blood-brain barrier penetration, and high gastrointestinal absorption. Posaconazole and compounds 3e, 3s, and 3t remained stable in the CYP51 binding region during 100 ns molecular dynamics (MD) simulations. Root mean square deviation (RMSD) and root mean square fluctuations (RMSF) analyses from the MD trajectory revealed significant conformational fluctuations of the CYP51 N-terminal, suggesting occasional expulsion of 3e, potentially explaining its higher IC50 (half-maximal inhibitory concentration) values. Pairwise decomposition analyses from molecular mechanics Poisson-Boltzmann surface area (MM/PBSA) calculations highlighted the importance of hydrophobic residues in interacting with the synthesized derivatives. preparation assay 2hydroxy31,2,3triazolylpropyl 2hydroxy3123triazolylpropyl hydroxytriazolylpropyl 2 hydroxy 3 1,2,3 triazolyl propyl 1 derivatives infantum amazonensis promastigotes s t effective tested 14αdemethylase αdemethylase 14α demethylase α CYP (CYP51 L absorption, absorption (absorption distribution metabolism toxicity bioavailability bloodbrain blood brain penetration 3e e CYP5 10 (MD simulations RMSD (RMSD RMSF (RMSF Nterminal, Nterminal N terminal, terminal N-terminal IC IC5 halfmaximal half maximal concentration values PoissonBoltzmann Poisson Boltzmann MM/PBSA MMPBSA MM PBSA (MM/PBSA 2hydroxy31 3triazolylpropyl triazolylpropyl 123 1,2, (CYP5 2hydroxy3 12 1,2 (CYP 2hydroxy 1,

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