Composição da microbiota intestinal durante a gestação e puerpério em mulheres com diferentes intensidades de sintomas depressivos / Composition of Gut Microbiota During Pregnancy and Postpartum in Women with Varying Degrees of Depressive Symptoms

Os sintomas depressivos durante a gravidez e o período pós-parto (PP) são prevalentes e podem ter implicações profundas para o bem-estar materno e infantil. Evidências emergentes sugerem que a microbiota intestinal pode desempenhar um papel na regulação do humor. Este estudo explora a relação entre a composição da microbiota intestinal e os sintomas depressivos em mulheres grávidas e no pós-parto com diferentes intensidade de sintomas. Foram recrutadas gestantes que faziam acompanhamento nos hospitais HCFMUSP e HU- USP. A partir do preenchimento do questionário de Escala de Edimburgo as participantes foram triadas para os grupos de sintomas ausentes ou leves (AL) e sintomas graves ou moderados (MG). Para a análise de microbiota, as participantes forneceram amostras de fezes em três momentos diferentes. Uma no terceiro trimestre de gestação (G) e duas no período pós-parto. A primeira amostra deste período foi coletada durante a internação do pós-parto (P1), e a segunda durante a consulta de retorno um mês após o parto (P2). A composição da microbiota intestinal foi analisada usando técnicas de sequenciamento de alto rendimento e os ácidos graxos de cadeia curta (AGCC) foram quantificados por cromatografia gasosa acoplada à espectrometria de massas (GC-MS). Análises bioinformáticas e estatísticas foram realizadas utilizando os softwares QIIME 2 (2022.2) e R (4.3.1) para identificar possíveis associações entre a composição da microbiota intestinal e a gravidade dos sintomas depressivos. Os resultados indicam que a familia Enterobacteriacea aparece com maior abundância nas mulheres do grupo MG, especialmente durante o período P1 (p<0,05) e que há uma diminuição significativa (p<0,05) de sintomas depressivos nas participantes do grupo MG desde sua triagem até o fim do acompanhamento do estudo, indicando que conduta terapêutica está sendo eficaz. Apesar de não ter sido estabelecida diferença estatística na abundância relativa da microbiota entre os grupos durante a gestação e nos índices de alfa e beta diversidade entre grupos e entre os períodos, é possivel observar uma tendência de mudança de microbiota ao longo do tratamento com aumento do gênero Bifidobacterium, diminuição da familia Enterobacteraceae e é possivel observar uma aparente correlação inversa entre a diminuição da intensidade de sintomas depressivos e o aumento da abundância dos gêneros Bifidobacterium e Clostridium, além do aumento das concentrações de AGCC. Em conclusão, a composição da microbiota intestinal parece ser influenciada pela gravidade dos sintomas depressivos em mulheres grávidas e no pós-parto. Pesquisas adicionais são necessárias para explorar a relação entre a microbiota intestinal e a depressão perinatal e determinar as implicações clínicas dessas descobertas para a saúde materna e infantil.

Depressive symptoms during pregnancy and the postpartum period (PP) are prevalent and can have profound implications for maternal and infant well-being. Emerging evidence suggests that the gut microbiota may play a role in mood regulation. This study explores the relationship between gut microbiota composition and depressive symptoms in pregnant and postpartum women with different symptom severities. A cohort of pregnant women were recruited from HCFMUSP and HU-USP. Participants completed standardized depression assessment tools and were allocate in groups of absent or mild depressive symptoms (AL) and moderate or severe depressive symptoms (MG) and provided stool samples in three different time periods. One at the third gestation trimester (G) and two at the postpartum period. The first sample from this period was collected during postpartum hospitalization(P1), and the second during the onemonth postpartum follow-up appointment (P2). Their gut microbiota composition was analyzed using high-throughput sequencing techniques and Gas chromatography mass spectrometry (GS-MS) for quantification of short-chain fatty acids (SCFAs). Bioinformatic and statistical analyses were performed using softwares QIIME 2 (2022.2) and R (4.3.1) to identify potential associations between gut microbiota composition and depressive symptom severity. Findings that the Enterobacteriaceae family appears more abundantly in women of the MG group, especially during period P1 (p<0.05), and that there is a significant decrease (p<0.05) in depressive symptoms among the participants of the MG group from their screening to the end of the study follow-up, suggesting that the therapeutic approach is effective. Although no statistical differences in alpha and beta diversity indices were established between groups and across periods, it is possible to observe a trend of microbiota change during the treatment, with an increase in the Bifidobacterium genus, a decrease in the Enterobacteriaceae family, and an apparent inverse correlation between the reduction in the intensity of depressive symptoms and the increased abundance of the Bifidobacterium, Clostridium, and Dorea genera, as well as an increase in the concentrations of SCFAs. In conclusion, composition of gut microbiota appears to be influenced by the severity of depressive symptoms in pregnant and postpartum women. Further research is warranted to explore links between gut microbiota and perinatal depression and to determine the clinical implications of these findings for maternal and infant health

Qualitative Analysis of Baltic Amber Resin by Gas Chromatography Coupled with Mass Spectrometry and the Therapeutic Potential of this Fossil Resin

ABSTRACT Objective: To analyze the molecular composition of a sample of Baltic amber taken from an amber bracelet, verify the presence or absence of compounds beneficial to human health, and discuss the therapeutic potential of this fossil resin. Material and Methods: For this, a qualitative analysis was performed by gas chromatography coupled with mass spectrometry (GC-MS system), which can perform an automated separation into individual components of amber. Results: The samples comprised terpenes and terpenoids: monoterpenoids, sesquiterpenoids, diterpenoids, hydronaphthalene, succinic acid, and isopimaric acid. These have therapeutic potential for several diseases, inhibit several stages of the inflammatory process, and improve the symptoms caused by it. Conclusion: The amber of this sample tested is formed by terpenes and terpenoids, substances with anti-inflammatory and analgesic. However, an in-depth study is needed on the release and absorption of substances in human skin or their actual effectiveness.

Research Progress on Machine Learning Assisted Non-Targeted Screening Strategy for Identification of Fentanyl Analogs / 法医学杂志

In recent years, the types and quantities of fentanyl analogs have increased rapidly. It has become a hotspot in the illicit drug control field of how to quickly identify novel fentanyl analogs and to shorten the blank regulatory period. At present, the identification methods of fentanyl analogs that have been developed mostly rely on reference materials to target fentanyl analogs or their metabolites with known chemical structures, but these methods face challenges when analyzing new compounds with unknown structures. In recent years, emerging machine learning technology can quickly and automatically extract valuable features from massive data, which provides inspiration for the non-targeted screening of fentanyl analogs. For example, the wide application of instruments like Raman spectroscopy, nuclear magnetic resonance spectroscopy, high resolution mass spectrometry, and other instruments can maximize the mining of the characteristic data related to fentanyl analogs in samples. Combining this data with an appropriate machine learning model, researchers may create a variety of high-performance non-targeted fentanyl identification methods. This paper reviews the recent research on the application of machine learning assisted non-targeted screening strategy for the identification of fentanyl analogs, and looks forward to the future development trend in this field.

Liquid chromatography-mass spectrometry for simultaneous determination of spironolactone and canrenone in plasma samples

Abstract n our study, we aimed to validate a method based on liquid chromatography-mass spectrometry (LC-MS) to quantify spironolactone (SPI) and its active metabolite canrenone (CAN) simultaneously in plasma samples to support in vivo experiments. Compounds were separated by using a C18 column with the isocratic elution of a mobile phase composed of 0.1% (v/v) formic acid in methanol-water (60:40 v/v) at a flow rate of 0.4 mL min−1. SPI and CAN were detected in na electrospray interface operating in a positive ionization mode and quantified using the selective ion mode monitoring of mass-charge ratios (m/z) of 439.0 for SPI and 363.1 for CAN. After calculating the matrix effect using theoretical equations, we observed the strong interference of plasma in the equipment-generated signal, which required creating analytical curves using the matrix as a solvent. The method was nevertheless linear (r 2 > 0.999) in a concentration range of 0.4-5.0 µg mL−1, as well as precise, with a coefficient of variation less than 5%. SPI's and CAN's recovery rates from the plasma ranged from 87.4% to 112.1%, while their limits of detection (i.e., 0.07 µg mL−1 and 0.03 µg mL−1, respectively) and quantification (i.e., 0.20 µg mL−1 and 0.08 µg mL−1, respectively) in the presence of plasma contaminants were low. Therefore, the bioanalytical method seems to be feasible for quantifying SPI and CAN in plasma

Phytochemical Analysis and Evaluation of Antifungal and Antioxidant Activities of Essential Oil of Fruits from Juniperus oxycedrus L. Obtained from Morocco

Abstract The present study was aimed at conducting phytochemical analysis and evaluating the in vitro antifungal and antioxidant activities of the essential oil obtained from the fruits of J. oxycedrus L. Hydro-distillation was used to extract the essential oil from the fruits of Juniper oxycedrus. The essential oil was analyzed using gas chromatography with a flame ionization detector (GC-FID) and gas chromatography coupled with mass spectrometry (GC/MS). The antioxidant activity of the essential oil against 1,1-diphenyl-2-picrylhydrazyl (DPPH) radicals was determined in vitro using varying concentrations of the essential oil and vitamin C as a standard antioxidant compound. A disc diffusion test was employed to evaluate the antifungal activity of the essential oil against two test fungal strains, Penicillium citrinum, and Aspergillus niger. The results revealed that 49 constituents were identified in fruit oil, representing 91.56% of the total oil and the yield was 1.58%. Juniper fruit oil was characterized by having high contents of ß-pinene (42.04%), followed by limonene (15.45%), sabinene (9.52%), α-pinene (5.21%), (E)-caryophyllene (3.77%), ρ-cymene (1.56%), caryophyllene oxide (2.02%), and myrcene (1.02%). The radical scavenging activity (% inhibition) of the essential oil was highest (81.87± 2.83%) at a concentration of 200 µg/mL. The essential oil of J. oxycedrus exhibited antifungal activity against A. niger and P. citrinum with minimum inhibitory concentration values (MIC) ranging from 2.89 to 85.01 µl/mL. The findings of the study reveal that the antioxidant and antifungal properties of J. oxycedrus essential oil and their chemical composition are significantly correlated

Anti-hyperglycemic fraction from Alternanthera sessilis L. leaves gets elucidated following bioassay-guided isolation and mass spectrometry

Abstract The anecdotal use of Alternanthera sessilis L. as a relief for diabetes has been known in the Philippines for generations, and antidiabetic activity of similar varieties in other countries is likewise documented. However, the compounds responsible for this activity remain unclear. This study aims to isolate the anti-hyperglycemic fraction of local A. sessilis leaves and identify the compounds in this fraction. Methanol extract of A. sessilis leaves and its hexane, ethyl acetate (ASE), and water fractions were administered to alloxan-induced diabetic mice. ASE (250mg/kg) had the highest anti-hyperglycemic activity at 6-h post-treatment (25.81%±12.72%), with almost similar blood glucose reduction rate as metformin (30.13±3.75%, p=0.767). Repeated fractionation employing chromatographic separation techniques followed by in vivo anti-hyperglycemic assay yielded partially purified subfractions. A. sessilis ethyl acetate subfraction 4-2 (100mg/kg) displayed remarkable suppression of blood glucose rise in diabetic mice at 6-h post-treatment (26.45±3.75%, p<0.0001), with comparable activity with metformin (100mg/kg, 27.87±5.65%, p=0.652). Liquid chromatography/mass spectrometry showed eight distinct peaks, with four peaks annotated via the Traditional Chinese Medicine library and custom library for A. sessilis. Among these, luteolin, apigenin, ononin, and sophorabioside were identified as putative compounds responsible for the anti-hyperglycemic activity. This result provided basis for the reported anecdotal claims and potential utility of the local variety of A. sessilis leaves as sources of anti-hyperglycemic agents

Bioactivity-guided isolation of the antidiabetic principle in Pterocarpus Santalinoides leaf extract

Abstract Pterocarpus santalinoides is used in Nigerian ethnomedicine to treat diabetes mellitus. This study aimed to establish the antidiabetic property of the plant, and isolate and characterize its active principle. Dried and pulverized leaves (500 g) of P. santalinoides were extracted with 1.8 L of 80 % hydromethanol by cold maceration. The dried extract (10 g) was partitioned into n-hexane, ethyl acetate (EtOAc), n-butanol, and water. Antidiabetic activitiy-guided isolation by column chromatographic separation of the EtOAc soluble and purification of the sub-fractions by repeated preparative thin layer chromatography (pTLC) yielded a C-glycosyl flavonoid, identified as isovitexin. The chemical structure was elucidated based on high-resolution mass spectroscopy, 1D, and 2D nuclear magnetic resonance spectroscopic analyses. Alloxan-induced diabetic rat model was adopted for antidiabetic screening. The extract of P. santalinoides (100-200 mg/kg), fraction F4 (50 mg/kg), sub-fraction F4.3 (10 mg/kg), and the semi-purified compound F4.3.2 (5 mg/kg) significantly (p<0.05) reduced the fasting blood glucose of alloxan-induced diabetic rats, causing 48.4, 69.4, 57.7 and 64.5 % antidiabetic activity respectively, compared with > 68 % recorded in glibenclamide (2 mg/kg) control. These results reveal that isovitexin is the antidiabetic principle in P. santalinoides

Existence of advanced glycation / lipoxidation end-products in parenteral nutrition solutions and effects of infusion conditions on their levels

Abstract Infusion solutions must be stable from the production stage until the infusion stage. Some infusion fluids contain degradation products, known as advanced glycation end products (AGEs); however, it is unknown whether AGEs exist in parenteral nutrition solutions. We aimed to investigate this question and test the effect of infusion conditions on AGE formation in parenteral nutrition solution. Nine parenteral nutrition solutions were supplied by the pharmacy with which we collaborated. To simulate the infusion conditions, the solutions were held in a patient room with standard lighting and temperature for 24 hours. Samples were taken at the beginning (group A) and the end (24th hour, group B) of the infusion period. The degradation products were 3-deoxyglucosone, pentosidine, N-carboxymethyl lysine, and 4-hydroxynonenal, which we investigated by high-performance liquid chromatography-mass spectrometry (LC-MS) and Q-TOF LC/MS methods. Two of four degradation products, 4-hydroxynonenal and N-carboxymethyl lysine, were detected in all samples, and Group B had higher levels of both compounds compared to Group A, who showed that the quantities of these compounds increased in room conditions over time. The increase was significant for 4-hydroxynonenal (p=0.03), but not for N-carboxymethyl lysine (p=0.23). Moreover, we detected in the parenteral nutrition solutions a compound that could have been 4-hydroxy-2-butynal or furanone

Alterações sistêmicas na assinatura do ciclo celular de pacientes com COVID-19 / Systemic changes in the cell cycle signature of patients with COVID-19

Com base nas perturbações fosfoproteômicas de moléculas associadas ao ciclo celular em células infectadas pelo coronavírus causador da síndrome respiratória aguda grave (SARSCoV)-2, a hipótese de inibidores do ciclo celular como uma terapia potencial para a doença de coronavírus 2019 (COVID-19) foi proposta. No entanto, o cenário das alterações do ciclo celular em COVID-19 permanece inexplorado. Aqui, realizamos uma análise integrativa de sistemas imunológicos de proteoma publicamente disponível (espectrometria de massa) e dados de transcriptoma (sequenciamento de RNA em massa e de célula única [scRNAseq]), com o objetivo de caracterizar mudanças globais na assinatura do ciclo celular de pacientes com COVID-19. Além de módulos de co-expressão de genes significativos enriquecidos associados ao ciclo celular, encontramos uma rede interconectada de proteínas diferencialmente expressas associadas ao ciclo celular (DEPs) e genes (DEGs) integrando dados moleculares de 1.480 indivíduos (974 pacientes infectados por SARS-CoV-2 e 506 controles [controles saudáveis ou indivíduos com outras doenças respiratórias]). Entre esses DEPs e DEGs estão várias ciclinas (CCNs), ciclo de divisão celular (CDCs), quinases dependentes de ciclinas (CDKs) e proteínas de manutenção de minicromossomos (MCMs). Embora os pacientes com COVID-19 compartilhem parcialmente o padrão de expressão de algumas moléculas associadas ao ciclo celular com outras doenças respiratórias, eles exibiram uma expressão significativamente maior de moléculas associadas ao ciclo celular relacionadas à gravidade da doença. Notavelmente, a assinatura do ciclo celular predominou nos leucócitos do sangue dos pacientes, mas não nas vias aéreas superiores. Os dados de scRNAseq de 229 indivíduos (159 pacientes com COVID- 19 e 70 controles) revelaram que as alterações das assinaturas do ciclo celular predominam nas células B, T e NK. Esses resultados fornecem uma compreensão global única das alterações nas moléculas associadas ao ciclo celular em pacientes com COVID-19, sugerindo novas vias putativas para intervenção terapêutica

Based on phosphoproteomics perturbations of cell cycle-associated molecules in severe acute respiratory syndrome coronavirus (SARS-CoV)-2-infected cells, the hypothesis of cell cycle inhibitors as a potential therapy for Coronavirus disease 2019 (COVID-19) has been proposed. However, the landscape of cell cycle alterations in COVID-19 remains mostly unexplored. Here, we performed an integrative systems immunology analysis of publicly available proteome (mass spectrometry) and transcriptome data (bulk and single-cell RNA sequencing [scRNAseq]), aiming to characterize global changes in the cell cycle signature of COVID-19 patients. Beyond significant enriched cell cycle-associated gene co-expression modules, we found an interconnected network of cell cycle-associated differentially expressed proteins (DEPs) and genes (DEGs) by integrating molecular data of 1,480 individuals (974 SARS-CoV- 2 infected patients and 506 controls [either healthy controls or individuals with other respiratory illness]). Among these DEPs and DEGs are several cyclins (CCNs), cell division cycle (CDCs), cyclin-dependent kinases (CDKs), and mini-chromosome maintenance proteins (MCMs). Although COVID-19 patients partially shared the expression pattern of some cell cycleassociated molecules with other respiratory illnesses, they exhibited a significantly higher expression of cell cycle-associated molecules associated with disease severity. Notably, the cell cycle signature predominated in the patients blood leukocytes but not in the upper airways. The scRNAseq data from 229 individuals (159 COVID-19 patients and 70 controls) revealed that the alterations of cell cycle signatures predominate in B, T, and NK cells. These results provide a unique global comprehension of the alterations in cell cycle-associated molecules in COVID-19 patients, suggesting new putative pathways for therapeutic intervention

Determinação da atividade antitirosinase e antioxidante de Myrsine coriacea (Sw. ) R. Br. ex Roem. & Schult. (Primulaceae) / Determination of the antityrosinase and antioxidant activity of Myrsine coriacea (Sw. ) R. Br. ex Roem. & Schult. (Primulaceae)

myrsine coriacea (Sw.) R. Br. ex Roem. & Schult. (Primulaceae) conhecida popularmente como capororoquinha ou capororoca, é amplamente distribuída nas regiões sul e sudeste do Brasil. As espécies desse gênero apresentam um potencial antioxidante e anti-inflamatório, que pode ser acessado na busca de novos ativos para o tratamento de desordens pigmentares da pele. Desta forma, este trabalho teve como objetivos avaliar o potencial antitirosinase e antioxidante de extratos e frações de M. coriacea e identificar os possíveis compostos responsáveis por essas atividades. Foram realizados ensaios para avaliar o potencial antioxidante das amostras através do método do DPPH, enquanto a capacidade hipopigmentante das amostras foi avaliado pela inibição da enzima tirosinase. Como complemento, foram determinados os teores de compostos fenólicos totais e flavonoides através dos métodos colorimétricos empregando o reagente Folin-Ciocalteau e AlCl3. Adicionalmente, os extratos de M. coriacea tiveram avaliados seus potenciais citotóxicos utilizando diferentes linhagens tumorais humanas. O perfil fitoquímico de M. coriacea foi analisado por cromatografia a gás acoplada com espectrometria de massas (CG-EM) e cromatografia em camada delgada (CCD) com padrões. Nessas análises foram identificados 34 compostos, sendo o ácido palmítico e o palmitato de etila os compostos majoritários nas amostras de M. coriacea. O extrato bruto das folhas apresentou o maior teor de fenólicos totais, enquanto a fração de acetato de etila das folhas teve o maior teor de flavonoides. Contudo, o extrato bruto dos frutos apresentou a melhor atividade antioxidante de todas as amostras analisadas, apresentando também a melhor atividade antitirosinase. Dentre os compostos anotados, mandenol, ácido -linoleico e o linolenato de etila foram os compostos considerados como possíveis inibidores da tirosinase, com boa interação molecular com a enzima nas análises de ancoragem molecular in silico. Das amostras analisadas com relação a inibição de crescimento frente as células tumorais, a amostra da fração de clorofórmio das folhas foi a que apresentou potencial antitumoral frente as células de adenocarcinoma de cólon (HCT116)

myrsine coriacea (Sw.) R. Br. ex Roem. & Schult. (Primulaceae) popularly known as capororoquinha or capororoca, is widely distributed in southern and southeastern Brazil. Myrsine species have an antioxidant and anti-inflammatory potential, which can be accessed in the search for new actives for the treatment of skin pigmentation disorders. Thus, this work aimed to evaluate the antityrosinase and antioxidant potential from extracts and fractions of M. coriacea and to identify the probable compounds responsible for these activities. Assays were performed to evaluate the antioxidant potential of the samples using the DPPH method, while the hypopigmentation capacity of the samples was evaluated by the tyrosinase inhibition. As a complement, the amounts of total phenolic compounds and flavonoids were determined through colorimetric methods using the Folin-Ciocalteau reagent and AlCl3. Additionally, M. coriacea extracts had their cytotoxic potential evaluated using different human tumor cell lines. M. coriacea phytochemical profile was obtained by gas chromatography coupled with mass spectrometry (GC-MS) and thin layer chromatography (TLC) with standards. In these analyses, 34 compounds were identified, with palmitic acid and ethyl palmitate as the major compounds in M. coriacea samples. The leaf crude extract presented the highest total phenolics contents, while the leaf ethyl acetate fraction had the highest flavonoid amounts. However, the fruit crude extract showed the best antioxidant and antityrosinase activities of all analyzed samples. Among the annotated compounds, mandenol, -linoleic acid and ethyl linolenate were the compounds considered as putative tyrosinase inhibitors, presenting good molecular interaction with the enzyme active site in the in silico molecular docking analysis. The leaf chloroform fraction was the only sample that showed an antitumor potential against colon adenocarcinoma cells (HCT116)

Content and distribution of inorganic elements in Laminaria japonica based on ICP-MS and Micro-XRF / 中国中药杂志

In order to evaluate the composition and distribution characteristics of inorganic elements in Laminaria japonica, this study employed inductively coupled plasma mass spectrometry(ICP-MS) to detect the inorganic elements and used high performance liquid chromatography tandem ICP-MS(HPLC-ICP-MS) to determine the content of different arsenic species in L. japonica from diffe-rent origins. Micro X-ray fluorescence(Micro-XRF) was used to determine micro-area distribution of inorganic elements in L. japonica. The results showed that the average content of Mn, Fe, Sr, and Al was high, and that of As and Cr exceeded the limits of the national food safety standard. According to the results of HPLC-ICP-MS, arsenobetaine(AsB) was the main species of As contained in L. japonica. The more toxic inorganic arsenic accounts for a small proportion, whereas its content was 1-4 times of the limit in the national food safety standard. The results of Micro-XRF showed that As, Pb, Fe, Cu, Mn, and Ni were mainly distributed on the surface of L. japonica. Among them, As and Pb had a clear tendency to diffuse from the surface to the inside. The results of the study can provide a basis for the processing as well as the medicinal and edible safety evaluation of L. japonica.

Structure Analysis of the Interfering Substance N-methyl-2-phenylpropan-1-amine of Methamphetamine in Wastewater / 法医学杂志

OBJECTIVES@#To analyze the chemical structure of the interfering substance that affects the result of methamphetamine analysis in wastewater.@*METHODS@#A combination of GC-MS and liquid chromatography-quadrupole time-of-flight mass spectrometry (LC-QTOF-MS) was used to analyze the mass spectrum characteristics of the interfering substance that affects the result of methamphetamine analysis and to infer its possible structure. Liquid chromatography-triple quadrupole-mass spectrometry (LC-TQ-MS) was used to confirm the control material.@*RESULTS@#Using LC-QTOF-MS in positive electrospray ionization (ESI+) mode, the mass-to-charge ratio (m/z) of quasi-molecular ion in the MS1 mass spectrometry of interfering substance was identical to that of methamphetamine, indicating that the interfering substance was probably an isomer of methamphetamine. The MS2 mass spectra obtained at three collision energies of 15 V, 30 V and 45 V were highly similar to methamphetamine, suggesting that the interfering substance contained methylamino and benzyl groups. Further analysis using GC-MS in electron impact (EI) ionization mode showed that the base peak in the mass spectrum of the interfering substance was at m/z 44. The interfering substance was confirmed to be N-methyl-2-phenylpropan-1-amine by compared with the standard reference.@*CONCLUSIONS@#The chemical structure of N-methyl-2-phenylpropan-1-amine is highly similar to methamphetamine, which is easy to cause interference for the detection of trace amounts of methamphetamine in wastewater using LC-TQ-MS. Therefore, in the actual analysis, the chromatographic retention time can be used to distinguish between N-methyl-2-phenylpropan-1-amine and methamphetamine.

Urine metabolomics study of hepatocellular carcinoma / 中华肿瘤杂志

Objective: To investigate the urinary small molecular metabolites and their metabolic characteristics of patients with hepatocellular carcinoma (HCC). Methods: High throughput ultra-performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS) was used to detect the small molecular metabolites in urine of healthy control (n=10), patients with hepatic hemangioma (n=10) and patients with HCC (n=10). The orthogonal projections to latent structures-discriminant analysis (OPLS-DA), hierarchical cluster analysis of multivariate analysis and univariate analysis were used to analyze the differential metabolites of the three groups. Results: The metabolic profiles of the three groups showed that the total of 381 differential metabolites were identified and divided into 96 up-regulated metabolites and 285 down-regulated metabolites. There were 55 urinary metabolites specifically related to HCC. Twenty-one of them were significantly up-regulated, including Acetyl-DL-Leucine, Ala Asp, HoPhe-Gly-OH, while 34 were significantly down-regulated, including Selenocystathionine, Met Trp Met Cys, Valsartan acid and so on. Kyoto Encyclopedia of Genes and Genomes (KEGG) analysis showed that the differential metabolites were mainly enriched in glutamine/glutamate metabolism, lysine biosynthesis, tricarboxylic acid cycle and purine metabolism. Conclusions: The occurrence of HCC is accompanied by the abnormalities of multiple metabolites and metabolic pathways. The analysis of the characteristic metabolic profile of urine in patients with HCC is helpful to find metabolic markers and potential therapeutic targets for liver cancer.

Chemical study of Adenocalymma axillarum crude leaf extract and isolated compounds

Abstract Adenocalymma axillarum (K.Schum.) L.G. Lohmann is a liana belonging to the family Bignoniaceae. In traditional medicine, the genus Adenocalymma is used to treat fever, skin ailments, and body, joint, and facial muscle pains, and it is also applied as cosmetic. Biological assays conducted with the A. axillarum crude leaf ethanol extract have indicated leishmanicidal activity and absence of cytotoxicity. This study aimed to analyze the A. axillarum leaf ethanol crude extract by high-performance liquid chromatography-high-resolution mass spectrometry- diode array detector (HPLC-HRMS-DAD) and to evaluate the leishmanicidal and cytotoxic activities of this crude extract, its fractions, and isolated compounds. HPLC-HRMS-DAD analysis of this extract revealed that it consisted mainly of flavonoids, with nine major compounds. Extract purification yielded 4-hydroxy-N-methylproline, 6-β-hydroxyipolamiide, quercetin-3-O-robinobioside, hyperin, isorhamnetin-3-O-robinobioside, and 3'-O-methylhyperin, which were identified by Nuclear Magnetic Resonance. The isolated compounds were inactive against Leishmania amazonensis promastigotes and human lung fibroblast cells.

Chromatographic profile of xanthones and flavonoids in the anti-dengue extracts of Fridericia samydoides (Cham. ) L. G. Lohmann (Bignoniaceae)

Abstract The flavonoids and xanthones present in the ethanol extracts of leaves and stems of Fridericia samydoides showed that anti-dengue activities in vitro were investigated qualitatively by liquid chromatography-ultraviolet-mass spectrometry in series. Nineteen flavones and fifteen xanthones were detected and characterized on the basis of their fragmentation pattern in the positive and negative ion mode tandem mass spectrometry spectra and ultraviolet bands. Acacetin, chrysin, vitexin, isovitexin, orientin, isoorientin, mangiferin, 2'-O-trans-caffeoylmangiferin, 2'-O-trans-coumaroylmangiferin and 2'-O-trans-cinnamoylmangiferin were identified by comparison with authentic samples. The other compounds detected were tentatively assigned by analysis of the spectral data and by comparison with literature reports. In addition, it performed the fractionation of the leaves extract leading to the isolation of mangiferin, isovitexin and isoorientin. All extracts and isolated compounds inhibited the Dengue virus replication cycle with EC50 less than 25.0 µg/mL for extracts and 272.5, 85.6 and 79.3 µg/mL for mangiferin, isovitexin and isoorientin, respectively.

Inorganic element profile of medicinal Cannabis extracts consumed by pediatric patients

Abstract The increasing number of reports of web-based experiences on the success of Cannabis-based therapies in controlling seizures in children suffering from refractory epilepsy have led to efforts by governments and associations to a recent change in legislation. The Brazilian Health Regulatory Agency (ANVISA) allowed the import of Cannabis extracts in 2015 and the registration of the first industrialized drug in 2017. In 2019, ANVISA approved procedures for the granting of a Sanitary Authorization for manufacturing and imports, establishing marketing requirements, prescribing, dispensing, monitoring and surveillance of cannabis products for medicinal purposes. Similar to other consumer products of health concern, is necessary to ensure the quality and health safety of these products worldwide. The aim of the present study to evaluate the presence of As, Cd, Pb, Ni, Cu, Co, Cr and Mn present in Cannabis extracts and resins used in the treatment of pediatric patients with neurological diseases. Samples (48 national and 24 imported) were analyzed by Inductively Coupled Plasma Mass Spectrometry - ICP-MS. The imported extracts presented more homogeneous inorganic element values, while national extracts showed varied levels, thus indicating the highest health risk.

Artichoke extracts with potential application in chemoprevention and inflammatory processes

Abstract The aim of this work is to study three cultivars of artichoke (Cynara cardunculus var. scolymus): Gauchito, Guri and Oro Verde in terms of their in vitro chemoprevention and anti-inflammatory properties. These cultivars show good productive performance. The phenolic composition of their fresh leaves and edible bracts was analyzed by high performance liquid chromatography and high resolution mass spectrometry (HPLC-HRMS), showing mainly caffeoylquinic acids and flavonoids. Caffeoylquinic acids were quantified and the highest content was found in Gauchito cultivar. In this cultivar, the content of dicaffeoylquinic acids in fresh bracts was six times higher than that in fresh leaves (10064.5 ± 378.3 mg/kg versus 1451.0 ± 209.3 mg/kg respectively). Luteolin flavonoids were detected in leaves. The extracts from fresh bracts and leaves were assessed in their in vitro bioactivity against human neuroblastoma cells (SH-SY5Y). Inhibition of SH-SY5Y cells proliferation by Gauchito and Guri leaf extracts (8 µg/mL) was higher than 50 %. The leaf extracts of the same cultivars showed an inhibitory effect on human interferon IFN-I, decreasing its activity 50% at 40 µg/mL. Interestingly, the bract extracts did not show in vitro bioactivity at these concentrations, nor did the pure compounds chlorogenic acid, cynarin, apigenin and luteolin (at 2 µg/mL). These results suggest that Gauchito and Guri leaf extracts have potential for human neuroblastoma chemoprevention and treatment of inflammatory processes.

Overview of protein posttranslational modifications in Arthropoda venoms

Accidents with venomous animals are a public health issue worldwide. Among the species involved in these accidents are scorpions, spiders, bees, wasps, and other members of the phylum Arthropoda. The knowledge of the function of proteins present in these venoms is important to guide diagnosis, therapeutics, besides being a source of a large variety of biotechnological active molecules. Although our understanding about the characteristics and function of arthropod venoms has been evolving in the last decades, a major aspect crucial for the function of these proteins remains poorly studied, the posttranslational modifications (PTMs). Comprehension of such modifications can contribute to better understanding the basis of envenomation, leading to improvements in the specificities of potential therapeutic toxins. Therefore, in this review, we bring to light protein/toxin PTMs in arthropod venoms by accessing the information present in the UniProtKB/Swiss-Prot database, including experimental and putative inferences. Then, we concentrate our discussion on the current knowledge on protein phosphorylation and glycosylation, highlighting the potential functionality of these modifications in arthropod venom. We also briefly describe general approaches to study "PTM-functional-venomics", herein referred to the integration of PTM-venomics with a functional investigation of PTM impact on venom biology. Furthermore, we discuss the bottlenecks in toxinology studies covering PTM investigation. In conclusion, through the mining of PTMs in arthropod venoms, we observed a large gap in this field that limits our understanding on the biology of these venoms, affecting the diagnosis and therapeutics development. Hence, we encourage community efforts to draw attention to a better understanding of PTM in arthropod venom toxins.(AU)

Antioxidant and antimicrobial properties of dihydroquercetin esters

Abstract Flavonoids display various beneficial biological properties, such as antioxidant activity and low cytotoxicity, which make them useful ingredients in foods, pharmaceuticals, and functional cosmetics. In particular, dihydroquercetin (DHQ) is found in various forms, and its derivatives exhibit interesting biological properties. Herein, we report the synthesis of acetylated and butyrylated dihydroquercetin derivatives and their antimicrobial and antioxidant properties. The DHQ derivatives were identified using 1H and 13C NMR spectroscopies and high-performance liquid chromatography combined with quadrupole time-of-flight mass spectrometry. The chemical stabilities of the acetylated dihydroquercetin derivatives were found to depend on the number of acetate groups, with 3,3',4',4,7-pentaacetyldihydroquercetin found to be the most stable acetylated dihydroquercetin. Furthermore, 7,3',4'-triacetyl- dihydroquercetin exhibited potent antioxidant activity, with an IC50 of 56.67 ± 4.79 µg/mL in the 1,1-diphenyl-2-picrylhydrazyl assay, with DHQ exhibiting a value of 32.41 ± 3.35 µg/mL. The reactive-oxygen-species-scavenging activity of 7,3',4'-triacetyldihydroquercetin was highest among the esters in the ferric reducing ability of plasma assay, but lower than that of DHQ. Overall, both DHQ and 7,3',4'-triacetyldihydroquercetin exhibited antimicrobial behavior against S. aureus and P. acnes using the paper disc assay. DHQ displayed a higher antimicrobial activity, with minimum inhibitory concentrations of 625 µg/mL (P. acnes), 2,500 µg/mL (S. aureus), and 5,000 µg/mL (E. coli). DHQ and acetylated dihydroquercetins are potentially useful as complex antioxidant and antimicrobial materials