This study aims to propose a new method for derivatizing fatty acids (FAs) from human milk (HM), eliminating the lipid extraction step, and simplifying the preparation for gas chromatography with a flame ionization detection (GC-FID) analysis to quantify the FAs. The Design Expert software optimized the reaction times, concentrations, and sample amount. The proposed method (PM) was validated for lyophilized HM and results for the figures of merit for precision in relative standard deviation (RSD) (RSDintra-day 1.34-4.03% and RSDinter day 2.08 5.16%), accuracy (99.87-102.16%), and robustness are within a linear range of 3 to 38% lipids in HM samples. The atmospheric solids analysis probe tandem mass spectrometry (ASAP-MS/MS) technique confirmed the efficiency of PM by expressing the molecular composition of triacylglycerol formed by FAs from the GC-FID technique. The PM requires a small sample size and conducts derivatization directly in the sample matrix, minimizing extraction errors. (FAs HM, , (HM) step GCFID GC FID (GC-FID times concentrations amount (PM RSD (RSD RSDintraday RSDintra 1.344.03% 134403 1.34 4.03% 1 34 4 03 1.34-4.03 208 2 08 2.0 5.16%, 516 5.16% 5 16 5.16%) 99.87102.16%, 998710216 99.87 102.16% 99 87 102 (99.87-102.16%) 38 samples ASAPMS/MS ASAPMSMS ASAP MS/MS MS (ASAP-MS/MS matrix errors (HM 344 1.344.03 13440 134 1.3 403 4.03 0 1.34-4.0 20 2. 51 5.16 87102 99.87102.16% 99871021 9987 99.8 10216 102.16 9 8 10 (99.87-102.16% ASAPMS MSMS 1.344.0 1344 13 1. 40 4.0 1.34-4. 5.1 8710 99.87102.16 9987102 998 99. 1021 102.1 (99.87-102.16 1.344. 4. 1.34-4 5. 871 99.87102.1 998710 102. (99.87-102.1 1.344 1.34- 99.87102. 99871 (99.87-102. 99.87102 (99.87-102 99.8710 (99.87-10 99.871 (99.87-1 (99.87- (99.87 (99.8 (99. (99 (9 (

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

This study aimed to employ bibliometric methodologies to provide an overview of silver nanoparticles used as antimicrobial agents over the past decade. According to research conducted using the Scopus and Web of Science databases, a total of 2504 articles were published globally, of which 109 were from Brazilian institutions. Notably, approximately 70% of the leading article-producing countries are in Asia, with India emerging as the primary contributor with 1892 articles. Brazil ranked sixth in terms of publication volume, contributing 366 articles. Predominantly, the Southeastern region of Brazil exhibited the highest publication output, constituting 61% of the total, with the state of São Paulo playing a central role. Despite a gradual increase in the number of publications, most studies focused on synthesis methodologies, mainly producing aqueous silver nanoparticle solutions and their correlation with antimicrobial applications. The scarcity of publications addressing their efficacy in final commercialized products poses challenges for regulatory actions, quality control, and sanitary surveillance. Bibliometric studies are valuable tools for guiding future research efforts with significant potential impacts to foster a deeper understanding of this topic within the scientific community. decade databases 250 globally 10 institutions Notably 70 articleproducing article Asia 189 volume 36 Predominantly output 61 role applications actions control surveillance community 25 1 7 18 3 6 2

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 ( -

Caffeine (CAF) and nicotine (NIC) are emerging contaminants and are among the most consumed substances in the world, making it crucial to monitor these contaminants. In this work, an alternative electrolyte, 2-hydroxyethylammonium acetate (2HEAA) was used for the development of an electroanalytical method for determination and quantification of CAF and NIC, simultaneously, using differential pulse voltammetry (DPV). The system with the 2HEAA electrolyte was characterized by cyclic voltammetry and electrochemical impedance spectroscopy, and the DPV parameters were optimized for the best conditions. The method was validated from a calibration curve obtained which showed limit of detection (LOD) of 0.82 and 6.26 μmol L 1 and limit of quantification (LOQ) of 2.73 and 20.8 μmol L-1 for CAF and NIC, respectively. In the precision analyses, values lower than 10% of relative standard deviation were obtained. In the presence of concomitant inorganic and organic species, the system proved to be selective in the determination of analytes. The method was used to determine the analytes in fortified samples (river water, synthetic urine and commercial milk), obtaining recoveries between 87.25 and 111.40%. The 2HEAA demonstrated high efficiency as an alternative electrolyte with good signal-to-noise ratio, increased analytical sensitivity of the method, in addition to presenting low cost and fast electrolyte preparation. (CAF NIC (NIC world work 2hydroxyethylammonium hydroxyethylammonium 2 HEAA (2HEAA simultaneously DPV. . (DPV) spectroscopy conditions LOD (LOD 082 0 82 0.8 626 6 26 6.2 LOQ (LOQ 273 73 2.7 208 20 8 20. L1 L- respectively analyses 10 species river water milk, milk , milk) 8725 87 25 87.2 11140 111 40 111.40% signaltonoise signal noise ratio preparation (DPV 08 0. 62 6. 27 7 2. 872 87. 1114 11 4 111.40 111.4 111.

Phosphate species can affect aquatic ecosystems, as excess of this nutrient can cause eutrophication, generating environmental impacts. Lamellar double hydroxides have shown promise in removing phosphate at low concentrations (10-50 mg L 1). In this context, lamellar double hydroxides were synthesized interspersed with nitrates and humic substances, searching for a new product that favors phosphorus adsorption. X-ray diffraction showed the presence of characteristic peaks of lamellar double hydroxides and thermogravimetric analysis showed the decomposition behavior of lamellar structure. The adsorption capacity occurred quickly (< 30 min), being more efficient for lamellar double hydroxides with NO3. The maximum adsorption capacity showed results of 35.03 and 44.20 mg g 1 for lamellar double hydroxides with humic substances and lamellar double hydroxides with NO3, respectively. The complexation capacity showed that pH directly influences complexation, being greater for lamellar double hydroxides with humic substances at pH 6.5. Thus, nanostructured materials with humic substances are promising for use in contaminant remediation and adsorption can be a fast and efficient technique for use in soil and water. ecosystems eutrophication impacts 1050 10 50 (10-5 1. . 1) context Xray X ray structure < ( 3 min, min , min) NO3 NO 3503 35 03 35.0 4420 44 20 44.2 respectively 65 6 5 6.5 Thus water 105 (10- 350 0 35. 442 4 2 44. 6. (10 (1

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 work aimed to incorporate the active compounds of the jambolan leaf in sunflower seed oil, in order to increase the nutritional quality of the oil. For this purpose, ultrasound-assisted extraction was conducted to establish the process conditions related to temperature, potency, solvent:sample ratio and time to obtain the enriched sunflower seed oil (ESSO). An experimental design was applied to examine the effect of variables (temperature, power, solvent:sample ratio and time) on the extraction mass yield (EMY). The application of maximum temperature, increased power, sample:solvent ratio and time resulted in higher EMY. Maximum theoretical EMY value was 35.16% (60 °C, 100%, 1:12 g mL-1 and 15 min). The characterization of the oils obtained from ESSO and sunflower seed oil (SSO) verified a higher content of flavonoids, phenolic compounds, a large proportion of active compounds, antioxidant activity, content of phytosterols, α-tocopherol and squalene, and induction time for ESSO. purpose ultrasoundassisted ultrasound assisted temperature potency solventsample solvent sample . (ESSO) (temperature power (EMY) samplesolvent 3516 35 16 35.16 60 (6 C °C 100 100% 112 1 12 1:1 mL1 mL mL- min. min min) SSO (SSO flavonoids activity phytosterols αtocopherol α tocopherol squalene (ESSO (EMY 351 3 35.1 6 ( 10 11 1: 35.

In last decades, technical-scientific investigations into cultural heritage assets have increasingly become part of analysis methodologies accessible to professionals from different areas for a broad understanding of the complex material and historical nature of objects. In this interdisciplinary word, the painting “Costureiras” by Tarsila do Amaral (1886-1973), from 1950, was studied by ultraviolet-induced visible luminescence (UVL), infrared image (IR) and macro X-ray fluorescence scanning (MA-XRF) techniques. UVL and MA-XRF images enabled the exploration of the conservation status of the artwork, the creative process of the artist, and areas featuring materials distinct from the original painting. By combining the results of IR and MA-XRF images, it was confirmed that changes occurred in the creative process during the composition of the artwork. MA-XRF images further allowed the inference of the primary pigments employed by the artist, revealing that, during canvas priming, Tarsila do Amaral utilized pigments based on lead and zinc. decades technicalscientific technical scientific objects word Costureiras “Costureiras 18861973, 18861973 1886 1973 , (1886-1973) 1950 ultravioletinduced ultraviolet induced UVL, (UVL) (IR Xray X ray MAXRF MA XRF (MA-XRF techniques artwork artist priming zinc 1886197 188 197 (1886-1973 195 (UVL 188619 18 19 (1886-197 18861 1 (1886-19 (1886-1 (1886- (1886 (188 (18 (1 (

Computational predictive approaches present themselves as an attractive alternative in the search for new compounds that may present toxic or growth regulatory activity in Aedes aegypti. Aspergillus species is a producer of secondary metabolites with diverse biological activities. In this study, it was possible to evaluate the pharmacokinetic and toxicological properties in silico, as well as the prediction of the insecticidal biological activities of the juvenile hormone of natural substances produced by the genus Aspergillus. Initially, 187 molecules were cataloged from various species of Aspergillus spp., and only seven molecules of indole alkaloids were found to exhibit a toxic dose 50% (TD50) after conducting toxicity predictions. The molecular dynamic simulation trajectories were utilized to study parameters such as root mean square deviation, root mean square fluctuation, radius of gyration and intermolecular hydrogen bond to understand the behavior and stability of proposed compounds in the binding pocket of the target protein. The N-β-acetyltryptamine molecule showed a binding affinity value of –8.100 ± 0.200 kcal mol-1, which classifies the compound as a potential insecticidal agent against the Aedes aegypti vector. silico Initially 18 spp spp. 50 TD50 TD (TD50 predictions deviation fluctuation protein Nβacetyltryptamine N β acetyltryptamine 8100 8 100 –8.10 0200 0 200 0.20 mol1, mol1 mol 1, 1 mol-1 vector 5 TD5 (TD5 810 10 –8.1 020 20 0.2 mol- (TD 81 –8. 02 2 0. –8 –

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

ABSTRACT Purpose: The microbiology pattern of neonatal conjunctivitis has changed over time, and the incidence of gonococcal conjunctivitis is almost nil. This study aimed to determine the etiology of neonatal conjunctivitis cases referred to a tertiary health center in Brazil. Methods: From 2017 to 2020, conjunctival swabs were taken from neonates with clinical signs of conjunctivitis and tested with bacterial culture and polymerase chain reaction for Neisseria gonorrhoeae and Chlamydia trachomatis. Results: A total of 51 neonates were included in the 3-year study. Chlamydial conjunctivitis was diagnosed in 39 (76.5%) patients, and microbial growth was detected in 13 (25.5%) patients. The most isolated bacterium was Staphylococcus epidermidis (n=6, 11.8%), followed by other coagulase-negative Staphylococcus species (n=4, 7.8%) and S. aureus (n=2, 3.9%). One S. aureus isolate was resistant to oxacillin. There were no cases of gonococcal conjunctivitis. Ten (19.6%) patients showed polymerase chain reaction-negative C. trachomatis and negative bacterial culture test results. Conclusion: Findings show that C. trachomatis is the most common pathogen causing neonatal conjunctivitis. The high prevalence of C. trachomatis infection highlights the importance of screening and treating pregnant woman. Purpose time nil Brazil Methods 201 2020 Results 5 3year year 3 76.5% 765 76 (76.5% 1 25.5% 255 25 (25.5% n=6, n6 n 6 (n=6 11.8%, 118 11.8% , 11 8 11.8%) coagulasenegative coagulase n=4, n4 4 (n=4 7.8% 78 7 S n=2, n2 2 (n=2 3.9%. 3.9% . 9 3.9%) oxacillin 19.6% 196 19 (19.6% reactionnegative C results Conclusion woman 20 202 76.5 (76.5 25.5 (25.5 n=6 (n= 11.8 n=4 7.8 n=2 3.9 19.6 (19.6 76. (76. 25. (25. n= (n 11. 7. 3. 19. (19. (76 (25 (19 (7 (2 (1 (