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 (

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 article aims to address the use of the theoretical-methodological teaching strategy, Problematized Experimental Activity (PEA), to introduce a method employed in chemometrics, called Principal Component Analysis, through digital images linked to a smartphone app (REDGIM®). The application of a didactic workshop occurred in the pandemic context of SARS-CoV2, in remote teaching, with students of the undergraduate course in Chemistry of a public University of Espírito Santo. The students were divided into two groups and developed solutions to a proposed problem, working with the themes: differentiation of false and true banknotes, and recognition of patterns in vegetable oils. The groups presented promising results in terms of learning in the development of their experimental methodologies and were able to have contact with analysis of chemical problems that are still little explored in the undergraduate course. theoreticalmethodological theoretical methodological strategy PEA, PEA , (PEA) chemometrics Analysis REDGIM®. REDGIM REDGIM® . (REDGIM®) SARSCoV2, SARSCoV2 SARSCoV SARS CoV2, CoV2 CoV SARS-CoV2 Santo problem themes banknotes oils (PEA (REDGIM® SARS-CoV (REDGIM

Pineapple, important in Brazilian fruit growing and highly consumed worldwide, can be affected by fusariosis, a disease caused by Fusarium guttiforme, which compromises the quality of the fruit and produces a mycotoxin called beauvericin (BEA), which is harmful to the health of consumers. The importance of detecting BEA and establishing maximum permitted limits is urgent, as there are few studies on this mycotoxin and there is still no regulation in world legislation. In this work, methodologies were used to detect BEA using HPLC-DAD and MALDI-FT-ICR MS. The results of HPLC-DAD allowed the detection of BEA in the tissues of the samples with F. guttiforme, evidenced by chromatographic peaks in the retention time, 6.1 min, similar to the standard, however, in the samples of visibly healthy tissue the mycotoxin was not detected. With MALDI-FT-ICR MS, BEA was detected with mass errors of less than 1 ppm in all samples (tissues infected with F. guttiforme and in healthy tissues), showing that, in addition to the greater sensitivity of the method, there is the possibility of mycotoxin diffusion in the healthy tissues of fruits inoculated with F. guttiforme, when these tissues are also contaminated. Pineapple worldwide fusariosis BEA, , (BEA) consumers urgent legislation work HPLCDAD HPLC DAD MALDIFTICR MALDI FT ICR MS F time 61 6 6. min standard however tissues, tissues) that method contaminated (BEA

In the criminal sphere, it is extremely important to identify perpetrators of crimes based on latent fingerprints (invisible to the naked eye) revealed at crime scenes and their corresponding objects. The present work aimed to evaluate four synthetic analogues of curcumin as possible IDL developers, and to compare their results with those of carbon black developer, as well as to reach the most adequate parameters in the use of the LTQ and FT-ICR mass spectrometers with the paper spray ionization (PS) source to study the chemical composition of the endogenous substances contained in the IDL. For this, a 24-1 factorial design was developed, where it was verified that the distance and voltage factors were the most influential for the increase in the response of signals, in the analysis of latent fingerprints by PS. Among the detected substances we can mention around 20 fatty acids, and squalene. Finally, four potential developers, synthetic analogues of curcumin, were compared with carbon black developer. The revelation of latent fingerprints occurred efficiently, allowing the visualization of minutiae, such as bifurcation and end of line, making it possible to classify them, according to the Vucetich Fingerprint Classification System. sphere invisible eye objects developers developer FTICR FT ICR PS (PS this 241 24 1 24- developed signals 2 acids squalene Finally efficiently minutiae line them System

Among stimulant drugs, cocaine deserves attention due to its high rates of seizures worldwide. This work presents the synthesis and characterization of hybrid molecularly imprinted polymers (MIPs) for use in preparing biological samples using a homemade microextraction in a packed sorbent device to extract cocaine. The MIPs synthesized using caffeine and cocaine as templates have been compared. Caffeine was used due to its low value and be easier to obtain than cocaine. Additionally, restricted access molecularly imprinted polymers (RAMIPs) were also produced for comparison purposes. The polymeric materials were characterized using scanning electron microscopy, textural analysis, Fourier transform infrared spectroscopy, and cross polarization/ magic angle spinning 13C nuclear magnetic resonance. The method optimization was performed using linear ion trap mass spectrometer to evaluate the effects of sample pH, type of eluent, washing solvent, adsorption cycles, and eluent volume. In the optimized method, RAMIPs indicated better cocaine extraction compared to MIPs. The quantitative study demonstrated that the developed method was able to accurately quantify cocaine in urine samples with values close to actual concentrations. drugs worldwide (MIPs Additionally (RAMIPs purposes microscopy analysis spectroscopy polarization C resonance pH solvent cycles volume concentrations

Multi-drug-resistant bacteria (MDR) are the cause of different infections and diseases that have affected humanity for a long time, and have been an emerging global health problem that has led to increased morbidity and mortality. The growing emergence of MDR bacteria has underlined the need for development and discovery of new antibacterial compounds. In this context, a series of new paeonol 1,2,3-triazole and ether derivatives were synthesized using copper(I)-catalyzed azide-alkyne cycloaddition (CuAAC) reaction and nucleophilic substitution. Paeonol has been a natural product widely studied due to its many biological activities, as well as its derivatives. Three ether derivatives (two unpublished) and ten triazole derivatives (six unpublished) of paeonol were obtained, which were determined by nuclear magnetic resonance (NMR), Fourier transform infrared spectrometry (FTIR), Fourier-transform ion cyclotron resonance mass spectrometry (FT-ICR MS) and six of them by X-rays, which is the first study of this type presented for these compounds. All the synthesized compounds were evaluated as antibacterial agents against Staphylococcus aureus and Escherichia coli, obtaining a minimum inhibitory concentration (MIC) above 100 µg mL-1. The results showed that CuAAC and nucleophilic substitution were very useful to obtain new paeonol triazole and ether derivatives and the products were obtained in yields from 21.3 to 98.5%. The advantages of these reactions (high yield in most compounds, reaction time, low impurities) show that using the method to produce new derivatives is advisable thus assisting in the discovery of new potential bioactive compounds. Multidrugresistant Multi drug resistant (MDR time mortality context 1,2,3triazole 123triazole 1,2,3 1 2 3 copperIcatalyzed copper I catalyzed azidealkyne azide alkyne (CuAAC activities two unpublished NMR, NMR , (NMR) FTIR, FTIR (FTIR) Fouriertransform FTICR FT ICR MS Xrays, Xrays X rays, rays X-rays coli MIC (MIC 10 mL1. mL1 mL 1. mL-1 213 21 21. 985 98 5 98.5% high impurities 3triazole 123 1,2, (NMR (FTIR mL- 9 98.5 12 1,2 98. 1,

Resumo: As histórias em quadrinhos (HQ), apesar do seu longo período histórico, ainda são consideradas incipientes no processo de alfabetização científica. Nesse sentido, este artigo buscou analisar compreensões e concepções de leitores e especialistas convidados, sobre uma HQ com a temática Ciências Forenses, bem como investigar suas potencialidades de divulgação e alfabetização científica. Para isso, foram realizadas investigações por meio de um questionário digital e posteriores análises de conteúdo e documental. Os dados obtidos indicaram a compreensão da relevância do tema e a importância da compreensão básica de termos, conhecimentos e conceitos científicos fundamentais (primeiro eixo estruturante da alfabetização científica) sobre a temática. Além disso, por meio da análise de conteúdo, foi possível identificar as principais associações da HQ aos conteúdos formais e a objetivos educacionais específicos. Essas concepções, reunidas às demais investigadas, certificaram a HQ estudada como uma ferramenta promissora para divulgação e para a alfabetização científica. Resumo HQ, , (HQ) histórico científica sentido convidados Forenses isso documental termos primeiro disso específicos investigadas (HQ

Abstract: Despite the long history of comic books, many people believe that they still play an incipient role in the development of scientific literacy. This article sought to analyze the understandings and conceptions of invited readers and specialists about one comic book concerning Forensic Sciences, as well as investigate its potential for science communication and scientific literacy. The investigations were conducted using a digital questionnaire, followed by content and document analysis. The data revealed an understanding of the theme's relevance as well as the significance of a basic understanding of fundamental scientific terms, knowledge, and concepts (the first structuring axis of scientific literacy) related to the topic. It was also possible to identify the main connections among comics, formal content and specific educational objectives using content analysis. These conceptions, together with the other investigated hypotheses, have attested to the studied comic book as a promising tool in promoting science communication and scientific literacy. Abstract books literacy Sciences questionnaire analysis themes theme s terms knowledge topic comics hypotheses

In recent years, technological development in analytical instrumentation has progressed vigorously, which has allowed the evolution of analytical techniques that play an indispensable role within society, highlighting mass spectrometry. Parallel to the technological advance of this technique, the development of new ionization methods that are simpler, faster, and allow direct analysis without the need for prior treatment or sample processing is underway. The methods of ambient ionization derived from paper spray have been developing rapidly in current days, mainly in the forensic field, due to the chemical modifications made in the paper substrate and the introduction of new types of organic materials that function as a probe/substrate to collect, store, and ionize the sample, then enabling more efficient and selective analyzes. This review highlights direct analyzes by applying paper spray ionization in the forensic field and some variations of this technique, including Thread Spray Ionization (TSI) when a fabric thread is used; Touch Spray Ionization (TSI), which uses materials such as metallic needles, medical swabs, and wooden sticks; Fiber Spray Ionization (FSI), which applies polymeric fibers as substrates. years vigorously society spectrometry technique simpler faster underway days probesubstrate probe collect store TSI (TSI used TSI, , needles swabs sticks FSI, FSI (FSI) substrates (FSI

Food additives are chemical substances added to improve organoleptic characteristics, in this context, there are several synthetic dyes, such as sunset yellow, tartrazine, erioglaucine, allura red, indigo carmine, and new coccine, that can also be identified through different analytical techniques such as infrared spectroscopy, UV-Vis spectrophotometry, high performance liquid chromatography with diode array detector and mass spectrometry. Therefore, the objective of this work was to compare methods developed for different analytical techniques, in order to identify the one that presents greater efficiency in certain applications. For this, the patterns of the dyes were analyzed, as well as their mixtures and foods that had them. As a result, the CLAE-DAD presents excellent selectivity and linearity of the calibration curves, but it presents higher LD and LQ values when compared to the UV-Vis, in turn the infrared provides information regarding functional groups and bonds. Mass spectrometry showed great capabilities in identifying the molecular formula and better selectivity in the absence of the erioglaucine dye. It is not feasible to indicate the best or worst analytical approach, but it is possible to point out which one is more suitable for each application. Regarding the quantification capacity, chromatography and UV-Vis are good alternatives, but in mixtures containing more than one dye, CLAE-DAD is more suitable due to the better selectivity. Regarding the identification capacity, mass spectrometry, especially FT-ICR MS, is the most appropriate technique to propose molecular formulas due to its high resolution and mass accuracy. The advantage of FTIR was the easier sample preparation, being able to analyze the dyes in the solid state. characteristics context yellow tartrazine red carmine coccine spectroscopy UVVis UV Vis spectrophotometry Therefore applications analyzed them result CLAEDAD CLAE DAD curves UVVis, Vis, bonds dye approach application capacity alternatives FTICR FT ICR MS accuracy preparation state

Abstract The control of weeds in agriculture is mainly conducted with the use of synthetic herbicides. However, environmental and human health concerns and increased resistance of weeds to existing herbicides have increased the pressure on researchers to find new active ingredients for weed control which present low toxicity to non-target organisms, are environmentally safe, and can be applied at low concentrations. It is herein described the synthesis of glycerol-fluorinated triazole derivatives and evaluation of their phytotoxic and cytogenotoxic activities. Starting from glycerol, ten fluorinated triazole derivatives were prepared in four steps. The assessment of them on Lactuca sativa revealed that they present effects on phytotoxic and cytogenotoxic parameters with different degrees of efficiency. The compounds 4a, 4b, 4d, 4e, 4i, and 4j have pre-emergent inhibition behavior, while all the investigated compounds showed post emergent effect. Mechanism of action as clastogenic, aneugenic, and epigenetic were observed in the lettuce root meristematic cells, with alterations as stick chromosome, bridge, delay, c-metaphase, and loss. It is believed that glycerol-fluorinated triazole derivatives possess a scaffold that can be explored towards the development of new chemicals for the control of weed species. However nontarget non target organisms safe concentrations glycerolfluorinated glycerol activities steps efficiency 4a 4b b 4d d 4e e 4i i j preemergent pre behavior effect clastogenic aneugenic cells chromosome bridge delay cmetaphase, cmetaphase c metaphase, metaphase c-metaphase loss species

Eugenol (C10H12O2, 4-allyl-2-methoxyphenol) is a phenolic natural product that has several biological activities and possibilities of applications. It is herein described the synthesis of eugenol-fluorinated triazole derivatives and evaluation of their fungicidal activity. The reaction of eugenol with epichlorohydrin resulted in the preparation of (±)-2-((4-allyl-2-methoxyphenoxy)methyl)oxirane (1) in 88% yield. The azidolysis of 1 with sodium azide gave the azido-alcohol (±)-1-(4-allyl-2-methoxyphenoxy)-3-azidopropan-2-ol (2) in 94% yield. The CuAAc reaction between compound 2 and different terminal alkynes afforded a series of eleven derivatives (3a 3k) within 48-80% yield. All the synthesized compounds were characterized by infrared (IR) and nuclear magnetic resonance (1H and 13C) spectroscopies and high-resolution mass spectrometry. The in vitro inhibitory activity of the compounds on the mycelial growth of a strain of Colletotrichum sp., that causes anthracnose disease on papaya fruits, was evaluated. The best result was observed for compound 1-(4-allyl-2-methoxyphenoxy)-3-(4-(2-fluorophenyl)-1H-1,2,3-triazol-1-yl)propan-2-ol (3d) that showed a mean growth-inhibition zone of 5.10 mm in a well-diffusion assay, and may serve as a template for additional structural modifications, aiming for more potent fungicidal activity.

The control of fungal species in agriculture is mainly conducted with the use of contact or systemic fungicides. However, environmental and human health concerns and increased resistance of fungal species to existing fungicides have increased the pressure on researchers to find new active ingredients for fungal control which present low toxicity to non-target organisms, are environmentally safe, and can be applied at very low concentrations. It is herein described the synthesis of eleven glycerol triazole containing compounds (ten of them fluorinated derivatives) and evaluation of their fungicidal activity. Eight out of eleven synthesized compounds are novel and all of the glycerol derivatives were characterized using infrared (IR), nuclear magnetic ressonance (NMR), and mass spectrometry (MS) techniques. Theoretical calculations were also carried out and the results are discussed. Starting from glycerol, the triazole derivatives were prepared in four steps. Evaluation of them against Colletrotricum gloesporioides showed that compound 1-((2,2-dimethyl-1,3 dioxolan-4-yl)methyl)-4-(2-fluorophenyl)-1H-1,2,3-triazole (4d) (ED50 = 59.14 µg mL-1) was slightly more active than commercial fungicide tebuconazole (61.35 µg mL-1). Compound 4d presented attractive physicochemical features for agrochemical purposes as revealed by the calculated physicochemical parameters. It is believed that glycerol-fluorinated triazole derivatives can be explored towards the development of new chemicals for the control of fungal species.

This study proposed using a portable microscope combined with a smartphone and application (PhotoMetrix® application) to evaluate the authenticity of Brazilian banknotes (R$50 and R$100) and national driver’s licenses (NDL) through image acquisition (Samsung S7) and chemometric treatment (principal component analysis (PCA)). Six regions of the banknote were analyzed: holographic band; lower and upper tactile regions containing the number referring to the value of the note; microprints above the effigy (obverse); and numbers and the surroundings of the animal formed by microprints (reverse). For NDLs, the regions were the following: the coat of arms of the republic; the state map with microprints; optical ink variation; distorted positive microletters with technical failure; negative guilloche; typographic numbering; micro letter wire; and region with line printing. For the chemometric study with Photometrix®, we selected a region of interest (ROI) of 32 × 32 and 64 × 64 pixels with autoscaled data using the channels red (R), green (G), blue (B), hue (H), saturation (S), value (V), lightness (L) and intensity (I). We obtained excellent results for differentiating banknotes and NDLs, both by visual and chemometric analyses (PCA). This study demonstrates the effectiveness of using a portable microscope and a smartphone as a portable forensic tool that is fast, robust, low-cost and reliable.

The study of the spectrum of light has increased its range of action in the field of chemistry, with the help of several advanced equipment and innovative techniques that have become a strong ally of analytical chemistry. However, the simplicity of obtaining results integrated with mobile devices appears as an interesting path to be taken in the field of chemical analysis. This work addresses the dissemination of an application called REDGIM for smartphones on the Android platform capable of working with multivariate image analysis using chemometric methods through the luminous intensities of photos and R (red), G (green) and B (blue) channels. In order to show the potential of REDGIM, we propose two applications using the partial least squares (PLS) regression method: 1) quantification of free chlorine in tap water; and 2) quantification of cannabinol, (CBN, a type of cannabinoid) in marijuana and hashish samples. The free chlorine concentration obtained for two investigated samples was 0.73 and 0.74 mg L-1 and 0.74 and 0.76 mg L-1 by the spectrophotometer and by the application (container: cuvette), respectively. For the quantification of CBN in marijuana and hashish samples, the mean concentration ranged from 6.137 to 8.823 mg mL-1. The results obtained by the application are compatible with results from traditional techniques, such as UV-Vis spectrophotometry, for example. Therefore, REDGIM was proved to be a simple and accessible technological tool for the scientific community, being viable for chemical tests of a multivariate nature.