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1.
Ann Lab Med ; 43(1): 5-18, 2023 Jan 01.
Artigo em Inglês | MEDLINE | ID: mdl-36045052

RESUMO

Background: Calibration is a critical component for the reliability, accuracy, and precision of mass spectrometry measurements. Optimal practice in the construction, evaluation, and implementation of a new calibration curve is often underappreciated. This systematic review examined how calibration practices are applied to liquid chromatography-tandem mass spectrometry measurement procedures. Methods: The electronic database PubMed was searched from the date of database inception to April 1, 2022. The search terms used were "calibration," "mass spectrometry," and "regression." Twenty-one articles were identified and included in this review, following evaluation of the titles, abstracts, full text, and reference lists of the search results. Results: The use of matrix-matched calibrators and stable isotope-labeled internal standards helps to mitigate the impact of matrix effects. A higher number of calibration standards or replicate measurements improves the mapping of the detector response and hence the accuracy and precision of the regression model. Constructing a calibration curve with each analytical batch recharacterizes the instrument detector but does not reduce the actual variability. The analytical response and measurand concentrations should be considered when constructing a calibration curve, along with subsequent use of quality controls to confirm assay performance. It is important to assess the linearity of the calibration curve by using actual experimental data and appropriate statistics. The heteroscedasticity of the calibration data should be investigated, and appropriate weighting should be applied during regression modeling. Conclusions: This review provides an outline and guidance for optimal calibration practices in clinical mass spectrometry laboratories.


Assuntos
Calibragem , Cromatografia Líquida/métodos , Humanos , Espectrometria de Massas , Padrões de Referência , Reprodutibilidade dos Testes
2.
Med Gas Res ; 13(1): 29-32, 2023.
Artigo em Inglês | MEDLINE | ID: mdl-35946220

RESUMO

Calcium ion-releasing ability of different calcium hydroxide-based pulp capping materials was comparatively evaluated in this study. Different brands of cements were taken from different manufacturers and categorized into three groups. Three different brands of Ca(OH)2 cements (Dycal, TheraCal, and Cal LC) were taken prepared by mixing and curing the cements as per the manufacturer's instructions. Consequently, ion release was measured after 7, 14, and 21 days by argon-based induction coupled plasma mass spectroscopy test. Within the limitations of this study, light-cured Ca(OH)2 cements released a higher amount of calcium ions compared with self-cured Ca(OH)2 cements. Theracal was found to be the highest light-cured calcium ion releasing materials throughout the period of 21 days. In conclusion, further clinical studies are warranted to substantiate the findings of this study.


Assuntos
Agentes de Capeamento da Polpa Dentária e Pulpectomia , Compostos de Alumínio/química , Argônio , Cálcio/química , Hidróxido de Cálcio/química , Íons , Espectrometria de Massas , Óxidos/química
3.
Food Chem ; 398: 133896, 2023 Jan 01.
Artigo em Inglês | MEDLINE | ID: mdl-35986998

RESUMO

Over the last decade, isotope ratio mass spectrometry (IRMS) using up to 5 light stable isotopes (13C/12C, 2H/1H, 15N/14N, 18O/16O, 34S/32S) has become more widely applied for food origin verification as well as food authentication in China. IRMS technology is increasingly used to authenticate a range of food products including organic foods, honey, beverages, tea, animal products, fruits, oils, cereals, spices and condiments that are frequently unique to a specific region of China. Compared to other food authenticity and traceability techniques, IRMS has been successfully used to characterize, classify and identify many Chinese food products, reducing fraud and food safety problems and improving consumer trust and confidence. IRMS techniques also provides scientific support to enhance China's strict government regulatory policies. Isotope testing verifies geographical origin labelling of domestic and imported foods, protects and verifies high value foods that are unique to China, and indicates environmentally friendly farming practices such as 'green' or 'organic' methods. This paper reviews recently published Chinese research to highlight the recent advances of IRMS as a regulatory and verification tool for Chinese food products.


Assuntos
Bebidas , Mel , Animais , Bebidas/análise , Isótopos de Carbono/análise , Geografia , Mel/análise , Espectrometria de Massas/métodos
4.
Food Chem ; 400: 134092, 2023 Jan 30.
Artigo em Inglês | MEDLINE | ID: mdl-36084600

RESUMO

Chiral analysis of food components can provide important information for food quality, bioactivity and safety. Determination of enantiomeric ratios in food is a tedious task, due to the poor resolution and insufficient sensitivity for simultaneous discrimination and quantification of trace amounts of d-form metabolites. Herein, a high-throughput, high-sensitive and high-resolution method was developed for simultaneously determining enantiomeric ratios of multiple chiral α-hydroxy/amino acids (HA/AAs) from fermented milks in one-run by [d0]/[d5]-estradiol-3-benzoate-17ß-chloroformate labeling-assisted ion mobility - mass spectrometry. Results revealed extensive variation in chiral HA/AA profiles among 15 fermented milks. A total of 14 D-HA/AAs were identified. d-Lactic acid and d-alanine appeared as the most discriminatory in fermented milks with live lactic acid bacteria (LAB). Results suggested that glycolysis, casein hydrolysis and enantioisomerization of HA/AAs were most likely affected by various starter culture LAB. It may contribute to entail a valuable step forward in food quality control and discovering functional-related chiral biomarkers.


Assuntos
Aminoácidos , Caseínas , Alanina/análise , Aminoácidos/análise , Animais , Benzoatos/análise , Caseínas/análise , Estradiol/análise , Hidroxiácidos/análise , Ácido Láctico/análise , Espectrometria de Massas/métodos , Leite/química , Estereoisomerismo
5.
J Extracell Vesicles ; 11(2): e12184, 2022 02.
Artigo em Inglês | MEDLINE | ID: mdl-35119778

RESUMO

The isolation and subsequent molecular analysis of extracellular vesicles (EVs) derived from patient samples is a widely used strategy to understand vesicle biology and to facilitate biomarker discovery. Expressed prostatic secretions in urine are a tumor proximal fluid that has received significant attention as a source of potential prostate cancer (PCa) biomarkers for use in liquid biopsy protocols. Standard EV isolation methods like differential ultracentrifugation (dUC) co-isolate protein contaminants that mask lower-abundance proteins in typical mass spectrometry (MS) protocols. Further complicating the analysis of expressed prostatic secretions, uromodulin, also known as Tamm-Horsfall protein (THP), is present at high concentrations in urine. THP can form polymers that entrap EVs during purification, reducing yield. Disruption of THP polymer networks with dithiothreitol (DTT) can release trapped EVs, but smaller THP fibres co-isolate with EVs during subsequent ultracentrifugation. To resolve these challenges, we describe here a dUC method that incorporates THP polymer reduction and alkaline washing to improve EV isolation and deplete both THP and other common protein contaminants. When applied to human expressed prostatic secretions in urine, we achieved relative enrichment of known prostate and prostate cancer-associated EV-resident proteins. Our approach provides a promising strategy for global proteomic analyses of urinary EVs.


Assuntos
Vesículas Extracelulares , Proteômica , Vesículas Extracelulares/química , Humanos , Masculino , Espectrometria de Massas , Próstata , Proteômica/métodos , Ultracentrifugação
6.
Eur Rev Med Pharmacol Sci ; 26(17): 6014-6026, 2022 Sep.
Artigo em Inglês | MEDLINE | ID: mdl-36111901

RESUMO

OBJECTIVE: Drug-target relationships provide the basis for network-based polypharmacology, and target deconvolution is a key step in phenotypic-screening based drug discovery. Due to the complexity of the mammalian proteomics and the often-limited affinity of the lead compound, it is challenging to identify the drug targets, especially when the goal is to identify all targets. This paper attempts to provide a brief and comprehensive introduction to the various methods in chemical proteomics for target deconvolution by categorizing them into two groups: the biochemical enrichment and the proteomics-screening methods. Moreover, a brief introduction of related Mass Spectrometry techniques is also provided, together with recent progress. MATERIALS AND METHODS: The data for this review were queried from Web of Science and PubMed, the keywords used were Drug targets, Target deconvolution, and Chemical Proteomics. A total of over 500 relevant articles, with a time limit from 1953 to 2022, were identified according to search strategy. Duplicate records and review articles were excluded by their titles and abstracts. Finally, we found about 120 articles matching our inclusion criteria, which covered representative research and reviews of various target discovery methods. RESULTS: Existing target discovery methods can be grouped into either biochemical enrichment or the proteomics-screening methods, with the recent emergence of a hybrid method combining these two such as lysine reactivity profiling. The advantage of the biochemical enrichment method is the ease of operation and the comprehensive target coverage. However, most biochemical enrichment methods require a high-affinity binding of the drug to the target proteins and cannot differentiate direct/indirect targets. The proteomics-screening methods do not require drug modification but have limited protein coverage, and most of them cannot differentiate direct/indirect targets. CONCLUSIONS: Although existing target discovery methods have greatly facilitated pharmacological research, each of these methods has advantages and disadvantages. New strategies/methods are needed to further improve both the coverage of the proteosome and the specificity.


Assuntos
Lisina , Proteômica , Animais , Descoberta de Drogas , Mamíferos , Espectrometria de Massas , Proteínas , Proteômica/métodos
7.
Nat Commun ; 13(1): 5472, 2022 Sep 17.
Artigo em Inglês | MEDLINE | ID: mdl-36115835

RESUMO

Human protein networks have been widely explored but most binding affinities remain unknown, hindering quantitative interactome-function studies. Yet interactomes rely on minimal interacting fragments displaying quantifiable affinities. Here, we measure the affinities of 65,000 interactions involving PDZ domains and their target PDZ-binding motifs (PBM) within a human interactome region particularly relevant for viral infection and cancer. We calculate interactomic distances, identify hot spots for viral interference, generate binding profiles and specificity logos, and explain selected cases by crystallographic studies. Mass spectrometry experiments on cell extracts and literature surveys show that quantitative fragmentomics effectively complements protein interactomics by providing affinities and completeness of coverage, putting a full human interactome affinity survey within reach. Finally, we show that interactome hijacking by the viral PBM of human papillomavirus E6 oncoprotein substantially impacts the host cell proteome beyond immediate E6 binders, illustrating the complex system-wide relationship between interactome and function.


Assuntos
Domínios PDZ , Proteoma , Extratos Celulares , Humanos , Espectrometria de Massas , Papillomaviridae , Proteoma/metabolismo
8.
Anal Bioanal Chem ; 414(24): 7223-7241, 2022 Oct.
Artigo em Inglês | MEDLINE | ID: mdl-36048190

RESUMO

Besides their influence on climate and cloud formation, many organic and inorganic substances in aerosol particles pose a risk to human health. Namely, polycyclic aromatic hydrocarbons (PAH) and heavy metals are suspected to be carcinogenic or acutely toxic. The detection and quantification of such compounds is difficult if only small amounts of particulate matter (PM) are available. In addition, filter samples are often complex and time-consuming to prepare for chromatographic measurements and elemental analysis. Here, we present a method based on high-resolution atmospheric pressure laser desorption ionization mass spectrometry imaging (AP-LDI-MSI) and statistical analysis which allows the analysis and characterization of very small sample quantities (< 30 µg) without any sample preparation. The power and simplicity of the method is demonstrated by two filter samples from heavily polluted mega cities. The samples were collected in Tehran (Iran) and Hangzhou (China) in February 2018. In the course of the measurement, more than 3200 sum formulae were assigned, which allowed a statistical evaluation of colocalized substances within the particles on the filter samples. This resulted in a classification of the different particle types on the filters. Finally, both megacities could be distinguished based on characteristic compounds. In the samples from Tehran, the number of sulphur-containing organic compounds was up to 6 times as high as the samples from Hangzhou, possibly due to the increasing efforts of the Chinese government to reduce sulphur emissions in recent years. Additionally, quantification of 13 PAH species was carried out via standard addition. Especially, the samples from Tehran showed elevated concentrations of PAHs, which in the case of higher-molecular-weight species (> m/z 228) were mostly more than twice as high as in Hangzhou. Both cities showed high levels of heavy metals and potentially harmful organic compounds, although their share of total particulate matter was significantly higher in the samples from Tehran. The pre-treatment of the samples was reduced to a minimum with this method, and only small amounts of particles were required to obtain a comprehensive picture for a specific filter sample. The described method provides faster and better control of air pollution in heavily polluted megacities.


Assuntos
Poluentes Atmosféricos , Hidrocarbonetos Policíclicos Aromáticos , Aerossóis/análise , Poluentes Atmosféricos/análise , Monitoramento Ambiental/métodos , Humanos , Irã (Geográfico) , Lasers , Espectrometria de Massas/métodos , Compostos Orgânicos/análise , Material Particulado/análise , Hidrocarbonetos Policíclicos Aromáticos/análise , Enxofre/análise
9.
J Breath Res ; 16(4)2022 09 12.
Artigo em Inglês | MEDLINE | ID: mdl-36052728

RESUMO

Severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) has caused a tremendous threat to global health. polymerase chain reaction (PCR) and antigen testing have played a prominent role in the detection of SARS-CoV-2-infected individuals and disease control. An efficient, reliable detection tool is still urgently needed to halt the global COVID-19 pandemic. Recently, the food and drug administration (FDA) emergency approved volatile organic component (VOC) as an alternative test for COVID-19 detection. In this case-control study, we prospectively and consecutively recruited 95 confirmed COVID-19 patients and 106 healthy controls in the designated hospital for treatment of COVID-19 patients in Shenzhen, China. Exhaled breath samples were collected and stored in customized bags and then detected by high-pressure photon ionization time-of-flight mass spectrometry for VOCs. Machine learning algorithms were employed for COVID-19 detection model construction. Participants were randomly assigned in a 5:2:3 ratio to the training, validation, and blinded test sets. The sensitivity (SEN), specificity (SPE), and other general metrics were employed for the VOCs based COVID-19 detection model performance evaluation. The VOCs based COVID-19 detection model achieved good performance, with a SEN of 92.2% (95% CI: 83.8%, 95.6%), a SPE of 86.1% (95% CI: 74.8%, 97.4%) on blinded test set. Five potential VOC ions related to COVID-19 infection were discovered, which are significantly different between COVID-19 infected patients and controls. This study evaluated a simple, fast, non-invasive VOCs-based COVID-19 detection method and demonstrated that it has good sensitivity and specificity in distinguishing COVID-19 infected patients from controls. It has great potential for fast and accurate COVID-19 detection.


Assuntos
COVID-19 , Compostos Orgânicos Voláteis , Testes Respiratórios/métodos , Estudos de Casos e Controles , Estudos de Viabilidade , Humanos , Espectrometria de Massas/métodos , Pandemias , SARS-CoV-2 , Compostos Orgânicos Voláteis/análise
10.
Anal Chem ; 94(36): 12292-12296, 2022 Sep 13.
Artigo em Inglês | MEDLINE | ID: mdl-36048752

RESUMO

A key element of successful lipidomics analysis is a sufficient extraction of lipid molecules typically by two-phase systems such as chloroform-based Bligh and Dyer (B&D). However, numerous metabolomics and lipidomics studies today apply easy to use one-phase extractions. In this work, quantitative flow injection analysis high-resolution mass spectrometry was applied to benchmark the lipid recovery of popular one-phase extraction methods for human plasma samples. The following organic solvents were investigated: methanol (MeOH), ethanol (EtOH), 2-propanol (IPA), 1-butanol (BuOH), acetonitrile (ACN) and the solvent mixtures BuOH/MeOH (3:1) and MeOH/ACN (1:1). The recovery of polar lysophospholipids was sufficient for all tested solvents. However, nonpolar lipid classes such as triglycerides (TG) and cholesteryl esters (CE) revealed extraction efficiencies less than 5% due to precipitation in polar solvents EtOH, MeOH, MeOH/ACN, and ACN. Sample pellets also contained a substantial amount of phospholipids, for example, more than 75% of total phosphatidylcholine and sphingomyelin for ACN. The loss of lipids by precipitation was directly related to the polarity of solvents and lipid classes. Although, lipid recovery increased with the volume of organic solvent, recovery in polar MeOH remains incomplete also for less polar lipid classes such as ceramides. Addition of stable isotope-labeled internal standards prior to lipid extraction could compensate for insufficient lipid recovery for polar lipid classes including lysolipids and phospholipids but not for nonpolar CE and TG. In summary, application of one-phase extractions should be limited to polar lipid classes unless sufficient recovery/solubility of nonpolar lipids has been demonstrated. The presented data reveal that appropriate lipid extraction efficiency is fundamental to achieve accurate lipid quantification.


Assuntos
Benchmarking , Lipidômica , Humanos , Espectrometria de Massas/métodos , Metanol/química , Fosfolipídeos , Solventes/química , Triglicerídeos
11.
Methods Mol Biol ; 2541: 215-223, 2022.
Artigo em Inglês | MEDLINE | ID: mdl-36083560

RESUMO

Affinity selection mass spectrometry (AS-MS) was recently applied to a new high-throughput binder confirmation (HTBC) platform. The HTBC-AS-MS platform can assess target engagement for hundreds of chemical series per target and is used at GSK to prioritize synthesis decisions for follow-up organic synthesis of DNA-encoded library technology (ELT) hits.


Assuntos
Espectrometria de Massas , Biblioteca Gênica , Ligantes , Espectrometria de Massas/métodos
12.
Klin Lab Diagn ; 67(8): 484-488, 2022 Aug 15.
Artigo em Inglês | MEDLINE | ID: mdl-36095087

RESUMO

Rapid informative methods for assessing the species and quantitative composition of the microflora of the periodontal and oropharyngeal covering tissues are necessary for operative diagnostics, including those of the dentofacial system. The use of classical bacteriological methods, including seeding, incubation, counting and identification of microorganisms takes up to 5 days, resulting in a significant delay in obtaining the necessary information, which makes it difficult to carry out operative treatment measures. Therefore, the search for means and methods of operative microbiological control is urgent. The present work is devoted to substantiation of MSMM (mass spectrometry of microbial markers) technology application as a means of microbiological control of periodontal and other oropharyngeal biotopes.


Assuntos
Bactérias , Microbiota , Bactérias/genética , Técnicas Bacteriológicas/métodos , Biomarcadores/análise , Humanos , Espectrometria de Massas , Microbiota/genética
13.
J Mass Spectrom ; 57(9): e4879, 2022 Sep.
Artigo em Inglês | MEDLINE | ID: mdl-36098385

RESUMO

Synthesis of host molecules that feature well-defined characteristics for molecular recognition of guest molecules is often a major aim of synthetic host-guest (H-G) chemistry. A key consideration in evaluating the selectivity of hosts and the affinities of guests is the measurement of binding energies of obtained H-G complexes. In contrast to nuclear magnetic resonance (NMR) or fluorescence measurements that are capable of measuring binding strengths in solution, mass spectrometry offers the opportunity to measure gas-phase binding energies. Presented in this article is a higher energy collision dissociation (HCD) approach for determining critical energies of dissociation of H-G complexes. Experiments were performed on electrospray ionization (ESI)-generated H-G pairs in an LTQ-XL/Orbitrap hybrid instrument. The presented HCD approach requires preliminary calibration of the internal energy distribution of generated ions that was achieved by the use of activation parameters that were known from previous low-energy collision-induced dissociation (low-energy CID) experiments. Internal energy deposition was modeled based on a truncated Maxwell-Boltzmann distribution and characteristic temperature (Tchar ). Using this method, critical energies of dissociation were determined for 10 H-G biologically relevant complexes of the heteroditopic hemicryptophane cage host (Host). Obtained results are compared with those found previously by low-energy CID. The use of this HCD technique is relatively straightforward, although its implementation does require knowledge (or a presumption) about the Arrhenius pre-exponential factor of the complexes to obtain their critical energies of dissociation.


Assuntos
Benchmarking , Íons/química , Espectrometria de Massas/métodos , Termodinâmica
14.
Ann Biol Clin (Paris) ; 80(4): 369-384, 2022 07 01.
Artigo em Francês | MEDLINE | ID: mdl-36099352

RESUMO

Multiparametric toxicology research is mainly based on immunochromatography [IC] and chromatography methods. A new automated method using an immunoenzymatic (IE) assay based on a biochip array technology combines short turning around time and analytical performances close to chromatography in terms of positivity cut-off. The aim of our study was to compare IE versus IC and chromatography methods using urines samples from clinical cases. Seventy-two samples were analyzed by IC (amphetamines, opiates, benzodiazepines, THC, methadone, cocaine), IE and chromatography (previous classes plus opioids and cathinone). Immunochromatography results were read by at least 7 operators to assess reading subjectivity. Immunoenzymatic, IC, and chromatrography results were compared with each other. Chromatographic quantification was analyzed to understand discrepancies. Significant discrepancies (29-64%) were observed between IC and IE for most of the drug families investigated except for benzodiazepines, methadone and opiates. These discrepancies were not identified between IE and chromatography, except for some substances (28% to 67% discrepancies for buprenorphine, tramadol and oxycodone, 100% for cathinone). In contrast to IC, the performance of IE approached those of chromatography, except for some substances for which cross-reactions must be investigated. Reading discrepancies were frequent with IC (33% of samples) and made robust result output challenging. In conclusion, the Multistat® is an interesting method for first-line toxicological screening for laboratories without chromatography method.


La recherche des toxiques multiparamétrique repose principalement sur des méthodes immunochromatographie [IC] et de chromatographie (CL). Une nouvelle méthode automatisée immunoenzymatique (IE) (Multistat®) en biopuce, combine un rendu de résultats rapide et des performances analytiques, en termes de seuils de positivité, proche de la CL. L'objectif de notre étude a été de comparer l'IE à des méthodes d'IC et de CL sur des échantillons hospitaliers. Soixante-douze échantillons ont été analysés par IC (amphétamines, opiacés, benzodiazépines, THC, méthadone, cocaïne), IE et CL (classes précédentes plus opioïdes et dérivés de la cathinone). Les résultats d'IC étaient lus par au moins 7 personnes pour évaluer la subjectivité des lectures. Les résultats d'IE, d'IC et de CL étaient comparés entre eux. La quantification en CL était exploitée pour expliquer les discordances. Une forte proportion de discordances (de 29 à 64 %) était observée entre IC et IE sur la plupart des toxiques explorées sauf pour les benzodiazépines, la méthadone et les opiacés. Ces discordances n'étaient pas retrouvées entre IE et CL, hormis pour certaines substances (28 % à 67 % de divergences pour buprénorphine, tramadol et oxycodone, 100 % pour les dérivés de la cathinone). À l'inverse de l'IC, les performances de l'IE se rapprochaient de celles de la CL, sauf pour certaines substances pour lesquelles des réactions croisées doivent être recherchées. Les discordances de lecture étaient fréquentes en IC et rendent difficile un rendu de résultat robuste. En conclusion, le Multistat® est une méthode intéressante pour un criblage en première intention pour les laboratoires sans CL.


Assuntos
Analgésicos Opioides , Alcaloides Opiáceos , Benzodiazepinas , Cromatografia de Afinidade , Cromatografia Líquida/métodos , Humanos , Espectrometria de Massas/métodos , Metadona
15.
J Ethnopharmacol ; 298: 115683, 2022 Nov 15.
Artigo em Inglês | MEDLINE | ID: mdl-36057409

RESUMO

ETHNOPHARMACOLOGICAL RELEVANCE: Traditional Chinese medicine (TCM) has a wide range of applications, including human healthcare-associated treatments and bioactive compound discovery. However, complex chemical systems present a significant challenge for chemical-material-based research and quality control. For instance, Banlangen (BLG) granules is a well-acknowledged TCM preparation widely used in clinical treatment of virus infection. However, its chemical basis of anti-influenza efficacy remains unclear. AIM OF THE STUDY: In the present study, a systematic discovery strategy for identifying anti-influenza molecules based on biological activities and chemical analysis was established to contribute to the molecular elucidation of the anti-influenza material basis of Banlangen granules. MATERIALS AND METHODS: Hemagglutinase inhibition (HAI) and neuraminidase inhibition (NAI) assays were used to compare the anti-influenza activities of different fractions of BLG granules against H1N1, H5N1 and H7N9 viruses. A comparative qualitative analysis of the chemical constituents in BLG granules and their fractions was performed using ultra-high-performance liquid chromatography coupled with quadrupole orbitrap mass spectrometry (UHPLC-Q-Exactive Orbitrap MS), in which a multiple mass spectrometry database platform and three compound identification strategies were used. The association between anti-influenza activities and chemical constituent characteristics was analyzed using multiple stoichiometries and data comparison strategies. RESULTS: The results showed that the chromatography fractions F3 and F4 of the BLG granules had the highest anti-influenza activity. A total of 88 compounds were identified in the BLG granules, including 31 alkaloids, 16 organic acids, 10 nucleosides, 8 phenylpropanoids, 6 sulfur-containing compounds, 5 amino acids, 4 aromatic compounds, 3 aldehydes and ketones, 2 flavonoids, 1 alcohol, 1 carbohydrate, and 1 aliphatic compound. Out of these, 31 characteristic compounds were identified in fractions F3-F4 as candidate compounds with anti-influenza activity. Additionally, 6-methoxyquinoline and 4-guanidinobutanal were identified in BLG granules and its raw material (Isatidis Radix) for the first time. CONCLUSION: In this study, we proposed a systematic discovery strategy to thoroughly investigate the anti-influenza activity, chemical identification, and constituents-activity relationship of BLG granules. These data not only provided a deeper understanding of the molecular mechanism of the activity of BLG granules, but also presented a basis for the discovery of potential novel drug candidates and quality evaluation and control of BLG granules.


Assuntos
Medicamentos de Ervas Chinesas , Vírus da Influenza A Subtipo H1N1 , Virus da Influenza A Subtipo H5N1 , Subtipo H7N9 do Vírus da Influenza A , Cromatografia Líquida de Alta Pressão/métodos , Medicamentos de Ervas Chinesas/química , Cromatografia Gasosa-Espectrometria de Massas , Humanos , Espectrometria de Massas/métodos
16.
Int J Mol Sci ; 23(17)2022 Aug 28.
Artigo em Inglês | MEDLINE | ID: mdl-36077137

RESUMO

Due to a lack of novel therapies and biomarkers, the clinical outcomes of osteosarcoma patients have not significantly improved for decades. The advancement of mass spectrometry (MS), peptide quantification, and downstream pathway analysis enables the investigation of protein profiles across a wide range of input materials, from cell culture to long-term archived clinical specimens. This can provide insight into osteosarcoma biology and identify candidate biomarkers for diagnosis, prognosis, and stratification of chemotherapy response. In this review, we provide an overview of proteomics studies of osteosarcoma, indicate potential biomarkers that might be promising therapeutic targets, and discuss the challenges and opportunities of mass spectrometric-based proteomics in future osteosarcoma research.


Assuntos
Neoplasias Ósseas , Osteossarcoma , Biomarcadores/análise , Neoplasias Ósseas/diagnóstico , Neoplasias Ósseas/metabolismo , Humanos , Espectrometria de Massas/métodos , Osteossarcoma/diagnóstico , Osteossarcoma/metabolismo , Proteoma/análise , Proteômica/métodos
17.
Cells ; 11(17)2022 Aug 26.
Artigo em Inglês | MEDLINE | ID: mdl-36078061

RESUMO

Recent advances in proteomic technologies now allow unparalleled assessment of the molecular composition of a wide range of sample types. However, the application of such technologies and techniques should not be undertaken lightly. Here, we describe why the design of a proteomics experiment itself is only the first step in yielding high-quality, translatable results. Indeed, the effectiveness and/or impact of the majority of contemporary proteomics screens are hindered not by commonly considered technical limitations such as low proteome coverage but rather by insufficient analyses. Proteomic experimentation requires a careful methodological selection to account for variables from sample collection, through to database searches for peptide identification to standardised post-mass spectrometry options directed analysis workflow, which should be adjusted for each study, from determining when and how to filter proteomic data to choosing holistic versus trend-wise analyses for biologically relevant patterns. Finally, we highlight and discuss the difficulties inherent in the modelling and study of the majority of progressive neurodegenerative conditions. We provide evidence (in the context of neurodegenerative research) for the benefit of undertaking a comparative approach through the application of the above considerations in the alignment of publicly available pre-existing data sets to identify potential novel regulators of neuronal stability.


Assuntos
Doenças Neurodegenerativas , Proteômica , Humanos , Espectrometria de Massas/métodos , Proteoma/análise , Proteômica/métodos
18.
J Pharmacol Sci ; 150(2): 49-55, 2022 Oct.
Artigo em Inglês | MEDLINE | ID: mdl-36055751

RESUMO

The coronavirus disease 2019 (COVID-19) pandemic has been associated with high mortality worldwide. Owing to its complicated pathophysiology, diagnostic and prognostic biomarkers for effective patient management remain scarce. We analyzed kynurenine, tryptophan, and serotonin levels in the serum of patients with COVID-19 via liquid chromatography/mass spectrometry analysis. Serum serotonin levels were decreased in patients with more severe COVID-19, along with increased kynurenine and decreased tryptophan concentrations. Patients with moderate disease who subsequently worsened showed significantly lower serotonin concentrations compared with those who did not experience severe disease. Serum serotonin levels may represent a valuable biomarker for COVID-19 severity and prognosis.


Assuntos
COVID-19 , Cinurenina , Biomarcadores , Cromatografia Líquida , Humanos , Espectrometria de Massas , Prognóstico , Serotonina , Triptofano
19.
Sci Rep ; 12(1): 15156, 2022 Sep 07.
Artigo em Inglês | MEDLINE | ID: mdl-36071106

RESUMO

Bladder cancer (BC) is a common urological cancer of high mortality and recurrence rates. Currently, cystoscopy is performed as standard examination for the diagnosis and subsequent monitoring for recurrence of the patients. Frequent expensive and invasive procedures may deterrent patients from regular follow-up screening, therefore it is important to look for new non-invasive methods to aid in the detection of recurrent and/or primary BC. In this study, ultra-high-performance liquid chromatography coupled with ultra-high-resolution mass spectrometry was employed for non-targeted metabolomic profiling of 200 human serum samples to identify biochemical signatures that differentiate BC from non-cancer controls (NCs). Univariate and multivariate statistical analyses with external validation revealed twenty-seven metabolites that differentiate between BC patients from NCs. Abundances of these metabolites displayed statistically significant differences in two independent training and validation sets. Twenty-three serum metabolites were also found to be distinguishing between low- and high-grade of BC patients and controls. Thirty-seven serum metabolites were found to differentiate between different stages of BC. The results suggest that measurement of serum metabolites may provide more facile and less invasive diagnostic methodology for detection of bladder cancer and recurrent disease management.


Assuntos
Neoplasias da Bexiga Urinária , Cromatografia Líquida de Alta Pressão , Humanos , Espectrometria de Massas , Metabolômica/métodos , Soro/metabolismo , Neoplasias da Bexiga Urinária/diagnóstico , Neoplasias da Bexiga Urinária/metabolismo
20.
Molecules ; 27(17)2022 Aug 25.
Artigo em Inglês | MEDLINE | ID: mdl-36080226

RESUMO

Different aspects of intra-tumor heterogeneity (ITH), which are associated with the development of cancer and its response to treatment, have postulated prognostic value. Here we searched for potential association between phenotypic ITH analyzed by mass spectrometry imaging (MSI) and prognosis of head and neck cancer. The study involved tissue specimens resected from 77 patients with locally advanced oral squamous cell carcinoma, including 37 patients where matched samples of primary tumor and synchronous lymph node metastases were analyzed. A 3-year follow-up was available for all patients which enabled their separation into two groups: with no evidence of disease (NED, n = 41) and with progressive disease (PD, n = 36). After on-tissue trypsin digestion, peptide maps of all cancer regions were segmented using an unsupervised approach to reveal their intrinsic heterogeneity. We found that intra-tumor similarity of spectra was higher in the PD group and diversity of clusters identified during image segmentation was higher in the NED group, which indicated a higher level of ITH in patients with more favorable outcomes. Signature of molecular components that correlated with long-term outcomes could be associated with proteins involved in the immune functions. Furthermore, a positive correlation between ITH and histopathological lymphocytic host response was observed. Hence, we proposed that a higher level of ITH revealed by MSI in cancers with a better prognosis could reflect the presence of heterotypic components of tumor microenvironment such as infiltrating immune cells enhancing the response to the treatment.


Assuntos
Carcinoma de Células Escamosas , Neoplasias de Cabeça e Pescoço , Neoplasias Bucais , Carcinoma de Células Escamosas/patologia , Humanos , Metástase Linfática , Espectrometria de Massas , Neoplasias Bucais/diagnóstico por imagem , Neoplasias Bucais/genética , Neoplasias Bucais/patologia , Prognóstico , Microambiente Tumoral
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