(J Mass Spectrom) A Step‐by‐Step Protocol From METASPACE to Biological Interpretation: Journal of Mass Spectrometry, Volume 61, Issue 7, July 2026. #JMassSpectrom #MassSpecRSS
(J Mass Spectrom) Rapid Determination of 13 Insecticides and Acaricides in Human Blood Using Dispersive Liquid–Liquid Microextraction Coupled With DART‐MS/MS: Journal of Mass Spectrometry, Volume 61, Issue 7, July 2026. #JMassSpectrom #MassSpecRSS
(J Mass Spectrom) Sheath‐Liquid CE‐MS Interface: A Robust Infusion Platform for Native IMS‐MS Analysis of Protein Assemblies and Their Conformers: Journal of Mass Spectrometry, Volume 61, Issue 7, July 2026. #JMassSpectrom #MassSpecRSS
(ES&T) [ASAP] Transcending Structural Dependencies: A Tunable Mass Spectrometry-Driven Machine Learning Framework for Genotoxicity Prediction: Environmental Science & TechnologyDOI: 10.1021/acs.est.6c01236 (RSS) #MassSpecRSS
(BioRxiv All) Divergent activation of the RXFP1 relaxin receptor by protein and small molecule agonists: RXFP1 is an unusual G protein-coupled receptor (GPCR) that mediates physiological adaptations to pregnancy and is a therapeutic target due to its benefits in treatment of… #BioRxiv #MassSpecRSS
(Biomed Chrom) Solvent‐Dependent GC–MS and LC–MS/MS Phytochemical Profiling of Echium italicum L. Aerial Part Extracts and In Vitro Enzyme Inhibitory and DNA‐Protective Effects: ABSTRACT
Echium italicum is a medicinal plant traditionally used in Türkiye for wound… #massSpecRSS #biomedchrom
(BioRxiv All) DLDN-Bench: A Benchmark Framework for Deep Learning de Novo Peptide Sequencing in Proteomics: De novo peptide sequencing is an essential approach for analyzing mass spectrometry data because it enables the identification of novel peptides without relying on… #BioRxiv #MassSpecRSS
(BioRxiv All) Covalent Inhibition of New Delhi Metallo-β-Lactamases NDM-1 and NDM-5 by 3-Bromopyruvate: Resistance to {beta}-lactam antibiotics, including carbapenems, mediated by metallo-{beta}-lactamases (MBLs), including the New Delhi metallo-{beta}-lactamase (NDM) MBL… #BioRxiv #MassSpecRSS
(J Mass Spectrom) A Combined MS/MS and IMS Study Into the Fragmentation Pathway of Nifedipine: Journal of Mass Spectrometry, Volume 61, Issue 7, July 2026. #JMassSpectrom #MassSpecRSS
(ACA) Online monitoring of volatile organic compounds in water by ultra-low-temperature purge-and-trap coupled with gas chromatography-mass spectrometry system: Publication date: Available online 10 June 2026
Source: Analytica Chimica Acta
Author(s): Manman Wu, Wenwei Qiu,… #AChimActa #MassSpecRSS
Kermit Murray
Kermit Murray
Kermit Murray
Kermit Murray
Kermit Murray
Kermit Murray
Kermit Murray
Kermit Murray
Journal of Mass Spectrometry, Volume 61, Issue 7, July 2026.
RXFP1 is an unusual G protein-coupled receptor (GPCR) that mediates physiological adaptations to pregnancy and is a therapeutic target due to its benefits in treatment of fibrosis and heart failure. Protein and small-molecule agonists are currently in mid-stage clinical trials. Here, we present three cryo-electron microscopy structures of RXFP1: ligand-free, bound to the native agonist relaxin-2, and bound to the small-molecule drug candidate AZD5462. These structures show that relaxin-2 engages the receptor's ectodomain while AZD5462 binds within transmembrane domain. Together with hydrogen-deuterium exchange mass spectrometry, we show that relaxin-2 induces conformational reorganization of the linker domain into a helical secondary structure. In contrast, AZD5462 stabilizes a unique active conformation capable of inducing beta-arrestin recruitment. Both mechanisms are distinctive from the "push-pull" mechanism of glycoprotein hormone receptors. Altogether, our findings define divergent activation mechanisms for protein and small-molecule agonists of RXFP1 and provide structural framework for next-generation drug discovery targeting relaxin receptors and their relatives.
De novo peptide sequencing is an essential approach for analyzing mass spectrometry data because it enables the identification of novel peptides without relying on protein sequence databases. Recent advances in deep learning have substantially improved the performance of de novo sequencing methods, but the rapid emergence of new models has led to heterogeneous evaluation practices and limited comparability. To address this, we introduce DLDN-Bench, a benchmark framework including a set of benchmark datasets derived from human muscle biopsy mass spectrometry data retrieved from PRIDE and annotated through consensus across multiple widely used database search engines. Using these datasets, we systematically benchmark recent deep learning-based de novo sequencing tools alongside traditional approaches. Performance is assessed using established metrics, including precision and coverage relative to a pseudo-ground truth defined by cross-engine agreement. To demonstrate the utility of DLDN-Bench, we benchmark four recent deep learning models and make all results publicly available. This benchmark framework provides a standardized basis for comparing state-of-the-art methods and offers an extensible resource for evaluating future tools in de novo peptide sequencing.
Journal of Mass Spectrometry, Volume 61, Issue 7, July 2026.
dlvr.it
Journal of Mass Spectrometry, Volume 61, Issue 7, July 2026.
dlvr.it
Resistance to {beta}-lactam antibiotics, including carbapenems, mediated by metallo-{beta}-lactamases (MBLs), including the New Delhi metallo-{beta}-lactamase (NDM) MBL subfamily, is increasing. No MBL inhibitors are currently approved for clinical use with most reported MBL inhibitors are metal ion chelators, acting either at the Zn(II) ion active site and/or in solution. The hexokinase inhibitor 3-bromopyruvate (3-BP) is reported to inhibit NDM-1. We found that 3-BP selectively restored the antimicrobial activity of meropenem against carbapenem resistant Escherichia coli, Klebsiella pneumoniae and Acinetobacter baumannii strains, obtained from clinical and environmental isolates from Tanzania and Malawi, containing genes that encode NDM-1 or NDM-5, but not against strains containing genes encoding for serine {beta}-lactamases. Mass spectrometry studies with NDM-1 and NDM-5 support a mechanism involving covalent reaction of 3-BP with an active site cysteine residue. The results will promote work on the development of covalently reacting MBL inhibitors, a strategy that has been successful for inhibition of the nucleophilic serine {beta}-lactamases.
ABSTRACT
Echium italicum is a medicinal plant traditionally used in Türkiye for wound healing and inflammatory conditions. In this study, chloroform, ethyl acetate, ethanol, and 70% ethanol extracts prepared from the aerial parts were comparatively evaluated by gas chromatography–mass spectrometry (GC–MS) and liquid chromatography–tandem mass spectrometry (LC–MS/MS), and their in vitro antioxidant, enzyme inhibitory, and DNA interaction properties were investigated. LC–MS/MS profiling of the ethyl acetate, ethanol, and 70% ethanol extracts revealed marked solvent-dependent differences in phenolic composition, with the 70% ethanol extract containing the highest amounts of rosmarinic acid (8.858 mg/g), astragalin (4.551 mg/g), and nicotiflorin (3.874 mg/g). The GC–MS analysis showed that the primary constituents of the chloroform extract were 5-eicosene (25.30%), 1-octadecene (19.82%), and octacosanol (14.85%). The ethyl acetate extract mainly included 9-octadecenoic acid methyl ester (35.11%), methyl palmitate (25.05%), and methyl stearate (11.35%). Among all tested extracts, the 70% ethanol extract exhibited the strongest 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical-scavenging activity (78.10% at 200 μg/mL) and the highest α-glucosidase inhibition (61.45% at 200 μg/mL), whereas effects against α-amylase, tyrosinase, and elastase were weak. In agarose gel electrophoresis assays, the 70% ethanol extract did not induce DNA strand breaks and protected pBR322 plasmid DNA against hydroxyl radical-induced oxidative damage. These results suggest that hydroethanolic extraction more effectively recovers phenolics linked to antioxidant, α-glucosidase inhibitory, and DNA-protective effects in E. italicum.
