In recent years, the field of coordination chemistry has experienced a surge in interest regarding the synthesis and characterization of coordination complexes for diverse applications. This study is dedicated to investigating coordination compounds resulting from the interaction of nonsteroidal anti-inflammatory drugs (NSAIDs) with metal ions. The study research places significant emphasis on understanding the stability and thermal behavior of these coordination compounds. The utilization of thermoanalytical techniques is crucial in achieving this goal. Thermal analysis and thermokinetics provide valuable insights into the underlying mechanisms, kinetics, and energetics of these reactions, thereby facilitating the optimization of synthesis procedures. The research employs concurrent techniques, namely thermogravimetric analysis (TG) and differential scanning calorimetry (DSC), to explore the thermal stability and decomposition pathways of these coordination compounds. Thermokinetic models and optimization methodologies are subsequently applied to identify key reaction parameters. The primary aim of this research is to unveil the thermal behavior, stability, and reaction kinetics of aceclofenac coordination compounds, thus contributing significantly to the understanding of thermokinetics and thermal analysis in the domain of coordination chemistry. Specifically, this study is focused on aceclofenac coordination complexes involving lanthanum and gadolinium, with the ultimate goal of advancing the field of coordination chemistry. years applications antiinflammatory anti inflammatory NSAIDs (NSAIDs ions mechanisms reactions procedures TG (TG DSC, DSC , (DSC) parameters Specifically gadolinium (DSC

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-

The selective separation of precious metals from complex aqueous solutions is important in protecting the environment, aquatic ecosystems, water resources and recycling resources. In this study, cysteine-containing polymeric nanoparticles were synthesized using the molecular imprinting (MIP) technique with the mini-emulsion polymerization method. The basis of the polymer design is inspired by affinity of silver to cysteine in biological systems. The synthesized silver ion imprinted (Ag+-IIP) poly(hydroxyethylmethacrylate-N -methacryloyl-L-cysteine) poly(HEMA-MAC) nanoparticles were characterized by elemental analysis, zeta sizer, Fourier transform infrared (FTIR) spectroscopy, atomic force microscopy (AFM), and scanning electron microscopy (SEM). The effects of pH, ionic strength and interaction time on adsorption of Ag+ ions were investigated. In experimental studies, the highest adsorption amount (196.9 mg g1 nanoparticle) was reached in a short period of 40 min at pH 5.0 and 150 mg L-1 concentration. Selectivity studies of synthesized Ag+-IIP nanoparticles against silver (Ag+) ions were carried out in the presence of lithium (Li+), barium (Ba2+), mercury (Hg2+) and cadmium (Cd2+) ions. Experimental results indicate that nanoparticles adsorb Ag+ ions with high selectivity. Ag+-IIP nanoparticles have 3.7, 3.1, 2.4, and 2.6 times more selective or higher affinity for Ag+ ions compared to Li+, Ba2+, Hg2+ and Cd2+ ions, respectively, compared to Ag+-non-imprinted (NIP) nanoparticles. environment ecosystems study cysteinecontaining containing MIP (MIP miniemulsion mini emulsion method systems Ag+IIP AgIIP IIP Ag (Ag+-IIP polyhydroxyethylmethacrylateN poly hydroxyethylmethacrylate N methacryloylLcysteine methacryloyl L -methacryloyl-L-cysteine polyHEMAMAC HEMA MAC poly(HEMA-MAC analysis sizer FTIR (FTIR spectroscopy AFM, AFM , (AFM) SEM. SEM . (SEM) investigated 196.9 1969 196 9 (196. g nanoparticle 4 50 5 0 5. 15 L1 1 L- concentration (Ag+ Li Li+ (Li+) Ba2 Ba Ba2+ (Ba2+) Hg2 Hg (Hg2+ Cd2 Cd (Cd2+ selectivity 37 3 7 3.7 31 3.1 24 2 2.4 26 6 2. respectively Ag+nonimprinted Agnonimprinted non NIP (NIP (AFM (SEM 196. 19 (196 (Ag (Li+ (Ba2+ (Hg2 (Cd2 3. nonimprinted (19 (Li (Ba2 (Hg (Cd (1 (Ba (

Analysis of variance (ANOVA)-simultaneous component analysis (ASCA) is a method of choice for factorial design studies of environmental impacts on plant metabolomes and can be used to quantitatively carry out this comparative analysis. The impacts of seven mixture design extractor systems made up of ethanol, dichloromethane, and hexane and their 1:1 binary and 1:1:1 ternary solvents for several replicate experiments (n = 3, 4, 5) were assessed using ASCA models determined from Fourier-transform infrared (FTIR), near-infrared (NIR), and UV-Vis spectroscopic measurements on yerba mate leaf extracts. This analysis considered two-factor effects: secondary sexual dimorphism (male and female plants) and cultivation systems (monoculture and agroforestry), as well as their interaction effect. The three binary solvents were found to be more efficient extractor systems for all four detectors as they found 83 main and interaction effects significant at or above the 95% confidence level compared with only 47 for the pure solvent extracts. Binary solvent extracts resulted in averages between 44.04 and 86.61% for the ASCA total effect variances compared with 40.62 to 71.07% for pure extractors. Of the 60 significant effects found for experiments with 5 repetitions 53 or 88% were obtained with only triplicate determinations. The choice of spectroscopic technique and solvent system have large impacts on metabolomic analysis results. ANOVAsimultaneous ANOVA simultaneous (ASCA ethanol dichloromethane 11 1 1: 111 1:1: n 3 4 Fouriertransform Fourier transform FTIR, FTIR , (FTIR) nearinfrared near NIR, NIR (NIR) UVVis UV Vis twofactor two factor male plants monoculture agroforestry, agroforestry agroforestry) 8 95 4404 44 04 44.0 8661 86 61 86.61 4062 40 62 40.6 7107 71 07 71.07 extractors 6 88 determinations results (FTIR (NIR 9 440 0 44. 866 86.6 406 40. 710 7 71.0 86. 71.

This study expands and shows the versatility of applications in hydrophilic interaction chromatography coupled with triple quadrupole mass spectrometry (HILIC-MS/MS) using a FRULIC-N column to determine 31 phenolic compounds in beverage industry residues (coffee, apple juice, beer, and wine). Optimization, via Doehlert design, determined the acetonitrile proportion (50-90%) and pH (3.0-7.0) in the mobile phase (MP). A 22 factorial design assessed the concentration of ammonium acetate (10-110 mmol L-1) in the MP and column temperature (20-60 °C). Injection volume (5-45 µL) was univariately optimized. Separations at 60 °C reduced chromatographic run time to less than 11 min. Gradient elution (500 µL min-1) employed an MP comprising acetonitrile and ammonium acetate (110 mmol L-1, pH 7). Validation demonstrated average coefficient of determination (R2) 0.9707, limit of detection 0.001-0.503 mg L-1 and quantification 0.004-1.524 mg L-1, precision < 12.2%, recovery 92.4-110.8%. The method was applied to five residues, indicating its viability for determining phenolics in beverage production residues. HILICMS/MS HILICMSMS HILIC MS/MS MS (HILIC-MS/MS FRULICN FRULIC N 3 coffee, coffee (coffee juice beer wine. wine . wine) Optimization 5090% 5090 50 90% 90 (50-90% 3.07.0 3070 3.0 7.0 0 7 (3.0-7.0 MP. (MP) 2 10110 10 110 (10-11 L1 L 1 2060 20 (20-6 °C. C °C) 545 5 45 (5-4 optimized 6 min 500 (50 min1 min-1 (11 L1, 1, 7. 7) R2 R (R2 09707 9707 0.9707 0.0010.503 00010503 0.001 0.503 001 503 0.001-0.50 L- 0.0041.524 00041524 0.004 1.524 004 524 0.004-1.52 122 12 12.2% 92.4110.8%. 9241108 92.4 110.8%. 92 4 8 92.4-110.8% HILICMS MSMS 509 9 (50-90 07 3.07. 307 30 3. 70 (3.0-7. (MP 1011 (10-1 206 (20- 54 (5- (5 min- (1 (R 0970 970 0.970 0010 0.0010.50 0001050 0001 0.00 0503 0.50 00 0.001-0.5 0041 0.0041.52 0004152 0004 1524 1.52 52 0.004-1.5 12.2 4110 92.4110.8% 924110 924 92. 1108 110.8% 92.4-110.8 (50-9 3.07 (3.0-7 101 (10- (20 ( 097 97 0.97 0.0010.5 000105 000 0.0 050 0.5 0.001-0. 0.0041.5 000415 152 1.5 0.004-1. 12. 411 92.4110.8 92411 110.8 92.4-110. (50- (3.0- (10 (2 09 0.9 0.0010. 00010 0. 05 0.001-0 0.0041. 00041 15 1. 0.004-1 41 92.4110. 9241 110. 92.4-110 (3.0 0.0010 0.001- 0.0041 0.004- 92.4110 92.4-11 (3. 92.411 92.4-1 (3 92.41 92.4-

In order to extract hesperidin from Citrus aurantium L. through green and efficient ways, a novel method based on deep eutectic solvent (DES) assisted extraction has been developed. Compared to known alkali extraction and acid precipitation or organic solvent (ethanol, methanol) extraction, this new DES system of choline chloride/diethanolamine (DES-14) method exhibited excellent extraction efficiency for hesperidin. Under optimal conditions, the extraction yield of hesperidin reached 6.26 ± 0.05%. Further studies with infrared spectroscopy, 1H nuclear magnetic resonance, and density functional theory showed the DES-14 was formed mainly through the interaction of H-bond and van der Waals forces. In addition, scanning electron microscopy and density functional theory revealed the strong dissolving capacity, and the H-bond formation between DES-14 and hesperidin, as well as van der Waals forces all contributed to efficient extraction of hesperidin. The results provide a new strategy for efficient extraction and utilization of hesperidin in Citrus. L ways (DES developed ethanol, ethanol (ethanol methanol chloridediethanolamine chloride diethanolamine DES14 14 (DES-14 conditions 626 6 26 6.2 005 0 05 0.05% spectroscopy H resonance DES-1 Hbond bond addition capacity DES1 1 (DES-1 62 2 6. 00 0.05 DES- (DES- 0.0 0.

The rapid advance of nanotechnology has led to the proliferation of a wide range of water-soluble nanomaterials and therefore, a profound impact on the environment, underscoring the need to devise effective methods for isolating and confining these nanomaterials. This study presents the development of a highly effective system capable of removing and storing gold nanoparticles in solution using modified resins with different linking groups, such as tris(2-aminoethyl) amine, 3-mercaptopropionic acid, 11-mercaptoundecanoic acid, and L-cysteine. The catalytic properties of the resins functionalized with the thiol group containing gold nanoparticles were evaluated, using the reduction of the nitro compounds (3,5-dinitrosalicylic acid, 4-nitroguaiacol and 4-nitroaniline) as model reaction. Solid-phase organic synthesis was employed to prepare the modified resins and their interaction with gold nanoparticles was characterized using infrared spectroscopy, thermogravimetric analysis, field emission scanning electron microscopy-energy dispersive spectroscopy, and X-ray photoelectron spectroscopy. The removal capacity of the resins was evaluated using ultraviolet-visible optical emission spectroscopy and inductively coupled plasma techniques. Ultraviolet-visible technique was suitable to assess the catalytic properties of the functionalized resins containing gold nanoparticles. It was determined that the functionalized resins showed remarkable capacity for complex gold nanoparticles, removing them from the solution. The most significant removal was with 11-mercaptoundecanoic acid. watersoluble water soluble therefore environment groups tris2aminoethyl trisaminoethyl tris 2 aminoethyl tris(2-aminoethyl amine 3mercaptopropionic mercaptopropionic 3 acid 11mercaptoundecanoic mercaptoundecanoic 11 Lcysteine. Lcysteine L cysteine. cysteine L-cysteine 3,5dinitrosalicylic 35dinitrosalicylic dinitrosalicylic 3,5 5 4nitroguaiacol nitroguaiacol 4 4nitroaniline nitroaniline 4-nitroaniline reaction Solidphase Solid phase analysis microscopyenergy microscopy energy Xray X ray ultravioletvisible ultraviolet visible techniques Ultravioletvisible Ultraviolet 1 5dinitrosalicylic 35 3,

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

RESUMO Objetivo: Analisar a associação entre a participação em exercícios físicos relacionados ao fitness (EFRF) e a insatisfação com a imagem corporal (IIC) em adolescentes e avaliar a interação entre os exercícios físicos e o estado nutricional nesta associação. Métodos: Estudo transversal realizado em 2015 com 799 adolescentes (10 a 16 anos) de 14 escolas públicas de Curitiba (PR), Brasil. A IIC foi avaliada por meio do Body Shape Questionnaire e da Escala de Silhuetas. A participação em EFRF foi avaliada pelo Questionário de Atividade Física para Adolescentes e classificada em “não pratica”, “pratica ≤300 minutos/semana” e “pratica >300 minutos/semana”. As regressões de Poisson e logística multinomial, ajustadas por sexo, maturação sexual e estado nutricional, analisaram a associação entre EFRF e IIC. Resultados: A prevalência de IIC foi de 28,3%; 52,4% dos adolescentes queriam reduzir a silhueta e 48,7% não praticavam a EFRF. Adolescentes que praticavam EFRF >300 minutos/semana tiveram prevalência 28% maior para algum nível de IIC (razão de prevalência — RP 1,28; intervalo de confiança de 95% — IC95% 1,08–1,52) e chance 46% menor de querer reduzir silhuetas (OR 0,54; 95IC% 0,35–0,82), comparados aos não praticantes. Não houve interação entre os EFRF e o estado nutricional na associação com IIC. Conclusões: Os adolescentes que praticam EFRF >300 minutos/semana estão mais propensos a apresentar algum nível de IIC e têm menores chances de reportar o desejo de aumentar silhuetas, independentemente do estado nutricional. Objetivo (EFRF (IIC Métodos 201 79 10 (1 1 anos PR, PR , (PR) Brasil Silhuetas pratica, pratica pratica” 300 ≤30 minutossemana minutos semana >30 minutos/semana. . multinomial sexo Resultados 28,3% 283 28 3 524 52 4 52,4 487 48 7 48,7 razão 1,28 128 95 IC95 IC 1,08–1,52 108152 08 46 OR 0,54 054 0 54 95IC 0,35–0,82, 035082 0,35–0,82 35 82 0,35–0,82) praticantes Conclusões 20 ( (PR 30 ≤3 >3 28,3 2 5 52, 48, 1,2 12 9 IC9 1,08–1,5 10815 0,5 05 03508 0,35–0,8 8 ≤ > 28, 1, 1,08–1, 1081 0, 0350 0,35–0, 1,08–1 108 035 0,35–0 1,08– 03 0,35– 1,08 0,35 1,0 0,3

ABSTRACT Objective: The aim of this study was to analyze the association between participation in fitness-related exercises (FRE) and body image dissatisfaction (BID) in adolescents and evaluate the interaction between physical exercise and nutritional status in this association. Methods: A cross-sectional study was conducted in 2015 involving 799 adolescents (10–16 years old) from 14 public schools in Curitiba (PR), Brazil. BID was assessed using the Body Shape Questionnaire and the Silhouette Scale. The FRE was classified as “does not practice,” “practices ≤300 min/week,” and “practices >300 min/week” by the Physical Activity Questionnaire for Adolescents. Poisson and multinomial logistic regressions, adjusted for sex, sexual maturation, and nutritional status analyzed the association of FRE and BID. Results: The BID prevalence was 28.3%; 52.4% of the adolescents wanted to reduce their silhouettes; and 48.7% did not practice FRE. Adolescents who practiced FRE >300 min/week had a 28% higher prevalence for some level of BID (PR 1.28; 95%CI 1.08–1.52) and a 46% lower chance of wanting to reduce silhouettes (OR 0.54; 95%CI 0.35–0.82), compared to nonpractitioners. There was no interaction between FRE and nutritional status in association with BID. Conclusions: The adolescents who practice FRE >300 min/week are likely to have some level of BID and are less likely to report the desire to increase their silhouettes, regardless of their nutritional status. Objective fitnessrelated fitness related (FRE (BID Methods crosssectional cross sectional 201 79 10–16 1016 10 16 (10–1 old 1 PR, PR , (PR) Brazil Scale does practice, practices 300 ≤30 min/week, minweek min week >30 regressions sex maturation Results 28.3% 283 28 3 524 52 4 52.4 487 48 7 48.7 1.28 128 95CI CI 95 1.08–1.52 108152 08 46 OR 0.54 054 0 54 0.35–0.82, 035082 0.35–0.82 35 82 0.35–0.82) nonpractitioners Conclusions 20 10–1 101 (10– 30 ≤3 >3 28.3 2 5 52. 48. 1.2 12 9 1.08–1.5 10815 0.5 05 03508 0.35–0.8 8 10– (10 ≤ > 28. 1. 1.08–1. 1081 0. 0350 0.35–0. (1 1.08–1 108 035 0.35–0 ( 1.08– 03 0.35– 1.08 0.35 1.0 0.3

ABSTRACT: With advancements in coffee cultivation, several traits may be considered in selection of plants, which must exhibit a set of favorable characteristics. The outturn index, defined as the relationship between the mass of mature fruit and processed beans, emerges as a key factor influencing productivity. This study characterized the outturn over two harvests of 57 clones marketed in the public domain and 10 registered cultivars. The analysis considers the effects of genotypes, measurements, and genetic progress achieved through plant selection. According to the maturation cycle of each clone, washed samples of cherry coffee were collected considering a completely randomized factorial design for characterization of the effects of genotypes, years, and the genotype × years (GY) interaction. The drying, peeling, and the outturn index were individually assessed. Despite the significant effects of the GY interaction, genotypes demonstrated minimal alterations in their ranking across measurements. Clones with higher outturn, including LB30, BRS1216, LB12, N7, LB10, LB20, BRS3220, and AS5, exhibited an average outturn of 25.51%, reflecting a gain of 12.17%. Conversely, clones with lower outturn, such as BG180, GJ30, GJ20, AS7, AS10, P42, N1, and P60, had an average of 19.15%, indicating a reduction of 14.02% compared to the general mean. Analyzing the distribution of the outturn values, 19.4%, 62.7%, and 17.9% of genotypes were classified as high, medium, and low outturn, respectively, providing valuable insights for optimal cultivation strategies. ABSTRACT plants characteristics beans productivity 5 1 cultivars measurements clone (GY interaction drying peeling assessed LB30 LB BRS1216 BRS LB12 N7 N LB10 LB20 BRS3220 AS5 AS 2551 25 51 25.51% 1217 12 17 12.17% Conversely BG180 BG GJ30 GJ GJ20 AS7 AS10 P42 P N1 P60 1915 19 15 19.15% 1402 14 02 14.02 mean values 194 4 19.4% 627 62 7 62.7% 179 9 17.9 high medium respectively strategies LB3 BRS121 LB1 LB2 BRS322 255 2 25.51 121 12.17 BG18 GJ3 GJ2 AS1 P4 P6 191 19.15 140 0 14.0 19.4 6 62.7 17. BRS12 BRS32 25.5 12.1 BG1 19.1 14. 19. 62. BRS1 BRS3 25. 12.

RESUMO: Com o avanço da cafeicultura, múltiplas características devem ser consideradas na seleção de plantas, que devem apresentar um conjunto de atributos favoráveis. O rendimento, definido como a relação de massas entre os frutos maduros e os grãos processados, é um importante componente da produtividade. Este estudo tem como objetivo caracterizar o rendimento ao longo de duas colheitas de 57 clones comercializados em domínio público e 10 cultivares registradas. A análise considera efeitos de genótipos, medições e estimativas de ganhos com a seleção. De acordo com o ciclo de maturação de cada clone, amostras de café cereja foram colhidas considerando um delineamento fatorial inteiramente ao acaso para a caracterização dos efeitos de genótipos, anos e interação genótipo × anos (GA). A secagem, o descascamento e o rendimento foram avaliados individualmente. Apesar dos efeitos significativos da interação GA, os genótipos apresentaram pequenas mudanças no ordenamento de uma medição para a outra. Clones com maior rendimento, entre eles, LB30, BRS1216, LB12, N7, LB10, LB20, BRS3220 e AS5 apresentaram rendimento médio de 25,51% associado a estimativas de ganho de 12,17%. Por outro lado, clones de menor rendimento, como BG180, GJ30, GJ20, AS7, AS10, P42, N1 e P60 tiveram uma média de 19,15% associada a uma redução de 14,02%. A partir da distribuição dos valores, 19,4, 62,7 e 17,9% dos genótipos apresentaram rendimento classificados como alto, médio e baixo, subsidiando o melhor cultivo dos genótipos avaliados. RESUMO cafeicultura plantas favoráveis processados produtividade 5 1 registradas clone GA. GA . (GA) secagem individualmente outra eles LB30 LB BRS1216 BRS LB12 N7 N LB10 LB20 BRS322 AS 2551 25 51 25,51 1217 12 17 12,17% lado BG180 BG GJ30 GJ GJ20 AS7 AS10 P42 P P6 1915 19 15 19,15 1402 14 02 14,02% valores 194 4 19,4 627 62 7 62, 179 9 17,9 alto baixo (GA LB3 BRS121 LB1 LB2 BRS32 255 2 25,5 121 12,17 BG18 GJ3 GJ2 AS1 P4 191 19,1 140 0 14,02 19, 6 17, BRS12 BRS3 25, 12,1 BG1 14,0 BRS1 12, 14,

Asphaltenes are complex molecules with a tendency to aggregate. This property can be an issue for the oil industry due to CO2 reinjection into reservoirs to mitigate these gas emissions. The present theoretical study aimed to study the CO2 interaction with no-substitute and substituted coronene as an asphaltene model compound at CAM-B3LYP-D3/6-311G(d,p) level. The electronic properties were evaluated using harmonic oscillator model of aromaticity (HOMA), quantum theory of atoms in molecules (QTAIM), and reduced density gradient (RDG) methods. The results showed that the coronene’s functionalization by a sulfur atom changes the coronene’s electronic structure. However, functionalization does not change the type of interactions between the monomers, as they remain predominantly van der Waals interactions. CO2 interaction with substituted coronene barely changed due to the presence of sulfur atoms. However, in dimers, the position of the heteroatom directly influences the interaction with CO2, although it is insufficient to change the interaction’s magnitude. For this reason, our results indicate that the sulfur heteroatom in asphaltenes should be addressed. However, new studies must be conducted by increasing the number of substituents, CO2 numbers, and the model size. aggregate CO emissions nosubstitute no substitute CAMB3LYPD3/6311Gd,p CAMB3LYPD36311Gdp CAMBLYPDGdp CAM B3LYP D3/6 311G d,p D3 6 d p B LYP D G CAM-B3LYP-D3/6-311G(d,p level HOMA, HOMA , (HOMA) QTAIM, QTAIM (QTAIM) RDG (RDG methods coronenes s structure However monomers dimers magnitude reason addressed substituents numbers size CAMB3LYPD3 6311Gd CAMB LYPD Gd Gdp BLYP D36 D3/ dp (HOMA (QTAIM CAMBLYPD CAMB3LYPD

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 ( -

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.

ABSTRACT The cowpea is a legume that is widely grown in the north-east of Brazil, and which has been gaining ground in other regions of the country. The main producer is the state of Ceará, with a large planted-area, albeit low productivity due to a lack of producer technology and adapted cultivars. The aim of this study was to identify and recommend superior genotypes in terms of adaptability and stability under rainfed and irrigated conditions, in addition to genotypes with reduced grain darkening. To this end, six experiments were conducted in different districts of Ceará (Crato, Pentecoste, Crateús, Madalena, Bela Cruz and Limoeiro do Norte) and one laboratory experiment, to evaluate grain darkening. The experimental design of the field trials was of randomised blocks, with 14 genotypes and 4 replications. The analysis of variance showed a significant effect from the genotypes and environments and their interaction, so GGE Biplot analysis was carried out to evaluate adaptability and stability. To evaluate grain darkening, a completely randomised design was used in a simple factorial scheme with six previously selected genotypes and five different storage times (0, 2, 4, 6 and 8 months). There was a significant effect from the genotypes and storage time. Genotype 1 showed the least darkening, and can be recommended for environments to which it is best adapted (Crato and Crateús). Genotype 9 was considered the most stable for grain yield, and can be more broadly recommended for the semi-arid region of the state of Ceará. northeast north east Brazil country plantedarea, plantedarea planted area, area planted-area cultivars conditions darkening end Crato, Crato Pentecoste Crateús Madalena Norte experiment blocks replications interaction 0, 0 (0 2 months. months . months) time Crateús. Crateús) yield semiarid semi arid (

Coumarin derivatives possess diverse biological activities, encompassing antibacterial, antifungal, anticancer, antidiabetic, anti-inflammatory, and antioxidant effects. This study concentrates on the synthesis of two new coumarins: the first derived from rhizomes of Luvunga scandens and the second from 7-(diethylamino)-4-methyl-2H-chromen-2-one via bromination facilitated by NBS (N-bromosuccinimide) reagent. Their antibacterial and anticancer properties were evaluated in vitro, alongside in silico docking targeting the chromen-2-one group. Bromination of compound 1 yielded novel compound 2, while compound 4 was efficiently synthesized from 7-(diethylamino)-4-methyl-2H-chromen-2-one (3) using NBS. Testing on lung, breast, and liver cancer cell lines indicated that compound 2 effectively inhibited Staphylococcus aureus and Bacillus cereus at concentrations of 13.20 and 6.6 µM, respectively. It also demonstrated significant inhibition against MCF-7 breast cancer cells with a half-maximal inhibitory concentration (IC50) value of 50.37 ± 3.70 µM. Molecular docking revealed compound 2’s interaction with 2VF5 enzyme, elucidating its bacterial inhibition mechanism, with Gibbs energy and inhibition constant values of -7.42 kcal mol-1 and 3.62 µM, respectively. Additionally, compound 2 exhibited anticancer activity via alignment with topoisomerase 1 (3TOP): 1T8I, supported by molecular dynamics simulations illustrating strong ligand interactions. Analysis of pharmacophore kinetics highlighted the complex’s hydrophilic nature, indicating its potential therapeutic efficacy. activities antifungal antidiabetic antiinflammatory, antiinflammatory anti inflammatory, inflammatory anti-inflammatory effects coumarins 7diethylamino4methyl2Hchromen2one diethylaminomethylHchromenone 7 diethylamino methyl 2H chromen one H Nbromosuccinimide N bromosuccinimide (N-bromosuccinimide reagent vitro chromen2one chromenone group 3 (3 lung 1320 13 20 13.2 66 6 6. µM respectively MCF7 MCF MCF- halfmaximal half maximal IC50 IC (IC50 5037 50 37 50.3 370 70 3.7 2s s VF 2VF enzyme mechanism 7.42 742 42 -7.4 mol1 mol mol- 362 62 3.6 Additionally 3TOP TOP (3TOP) 1T8I TI T I interactions complexs complex nature efficacy Hchromen ( 132 13. IC5 (IC5 503 5 50. 3. 7.4 74 -7. 36 (3TOP (IC 7. -7 -