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A bottom-up approach to achieve full oligosaccharide and glycan characterization has been described that is based on an MSn fragment spectral library and associated tools. The library, identified as FragLib, was initiated with known standards and commercially available oligomers prepared as methylated derivatives. As a component of this effort a set of software tools has been written for storing, organizing, and comparing spectral files, including the identification of isobaric mixtures. These tools provide a facile and objective evaluation of structural details including interresidue linkage, monomer identification, anomeric configuration, and branching. The tools are components of a web-based data sharing interface for sample tracking, spectral searching, and structural confirmation. Applications have been detailed with unknown samples and previously characterized glycoconjugates.
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http://dx.doi.org/10.1021/ac050725r | DOI Listing |
J Biophotonics
September 2025
Stephenson School of Biomedical Engineering, University of Oklahoma, Norman, Oklahoma, USA.
Ovarian cancer (OvCa) remains the leading cause of gynecological cancer mortality, with most patients developing chemoresistance. Drug repurposing offers promising alternatives, with mebendazole (MBZ) showing anticancer activity. This study evaluates MBZ efficacy using Spectral Domain Optical Coherence Tomography (SD-OCT).
View Article and Find Full Text PDFFood Res Int
November 2025
Department of Food Analysis and Nutrition, Faculty of Food and Biochemical Technology, University of Chemistry and Technology Prague, Technická 5, 166 28, Prague 6 - Dejvice, Prague, Czech Republic.
Chili peppers have been under the spotlight of bioactivity research as they feature a diverse and rich phytochemical profile with multiple health promoting effects. These beneficial properties are related to the chemical composition of chili peppers and is of utmost importance to identify varieties with the strongest bioprospecting potential. In this study, 19 chili pepper varieties were investigated originating from Capsicum annuum L.
View Article and Find Full Text PDFIn Silico Pharmacol
September 2025
Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), Sector 67, S.A.S Nagar, Mohali, Punjab 160062 India.
Unlabelled: The global health crisis caused by SARS-CoV-2 underscores the urgent need for effective antiviral therapeutics. The SARS-CoV-2 main protease (Mpro) is a crucial enzyme in viral replication, making it a prime target for drug development. In this study, we designed and evaluated peptide inhibitors targeting Mpro by introducing systematic mutations in the Nsp10/11 cleavage site peptide (QLMPER).
View Article and Find Full Text PDFJ Hazard Mater
September 2025
Key Laboratory of Water and Sediment Sciences, Ministry of Education, College of Environmental Sciences and Engineering, Peking University, Beijing 100871, China; State Environmental Protection Key Laboratory of All Material Fluxes in River Ecosystems, Beijing 100871, China. Electronic address: wlsu
Nitrogen-containing heterocyclic compounds (NHCs), widely present in industrial wastewater, pose significant environmental and health risks, yet their identification and characterization remain poorly understood. Herein, we developed a diagnostic fragment list comprising 20 nitrogen-containing fragments for NHCs, by integrating chemical information from Pubchem with the NIST mass spectral library. Leveraging this list, we employed a diagnostic fragment-assisted nontarget screening approach and identified 151 NHCs in iron and steel industry wastewater.
View Article and Find Full Text PDFJ Hazard Mater
August 2025
RECETOX, Faculty of Science, Masaryk University, Brno, Czech Republic. Electronic address:
Water contamination by micropollutants is a global issue, yet there is limited information from low-income regions. To address this, we evaluated surface water quality in rapidly growing Sub-Saharan area of Malawi lacking wastewater treatment. Integrated assessment of passive sample extracts representing wet and dry seasons combined effect-based approach with in vitro bioassays, target and non-target chemical analyses (NTS).
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