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Determination of microcystins and nodularins in ambient freshwater and seawater by liquid chromatography-mass spectrometry including toxin screening and identification.
Anal Chim Acta
January 2025
HAB Monitoring & Reference Branch, Stressor Detection and Impacts Division, National Centers for Coastal Ocean Science, NOAA National Ocean Service, 331 Fort Johnson Road, Charleston, SC, 29412, USA.
Background: Microcystins (MCs) and nodularins (NODs) produced by cyanobacteria occur in ambient freshwaters and across the freshwater-marine continuum, and pose health threats through drinking and recreational waters, as well as food resources. Approximately 300 MC and NOD toxins have been published, but less than 15 of them are commercially available as toxin standards. Our aim herein was to rapidly identify and quantify all toxin congeners, including those without standards, in water samples even at low abundance by reversed-phase solid phase extraction (SPE)-liquid chromatography-tandem mass spectrometry (LC-MS/MS) to provide insights into toxin levels and potential toxicity.
View Article and Find Full Text PDFKeto-enol Tautomerism of hydroxy-substituted arenes: Theoretical study and experimental consequences.
J Mol Graph Model
November 2024
Faculty of Chemical and Food Technology, Slovak University of Technology in Bratislava, Radlinského 9, SK-812 37, Bratislava, Slovakia. Electronic address:
In this work, the chemical equilibrium between enol and keto tautomers occurring in phenol, naphthols and selected 29 hydroxy substituted polycyclic aromatic hydrocarbons classified into 4 structural types was investigated. The reaction Gibbs energies were computed using the density functional theory combined with the solvent continuum model. We have demonstrated how the consecutive condensation of benzene rings together with two-dimensional molecular arrangement and the position of the hydroxyl group modifies this equilibrium.
View Article and Find Full Text PDFComputational Characterization of the DAD Photoisomerization: Functionalization, Protonation, and Solvation Effects.
J Phys Chem B
November 2024
Departamento de Química Física de Materiales, Instituto de Química Física Blas Cabrera, CSIC, 28006 Madrid, Spain.
Photoswitches are becoming increasingly popular in pharmacology due to the possibility of modifying their activity with light. Hence, it is crucial to understand the photophysics of these compounds to identify promising light-activated drugs. We focused our study on DAD, an azobenzene derivative that, according to a previous experimental investigation, can restore visual function in blind mice due to - photoisomerization upon light absorption.
View Article and Find Full Text PDFRevealing the antioxidant properties of alkyl gallates: a novel approach through quantum chemical calculations and molecular docking.
J Mol Model
November 2024
Department of Chemistry, Faculty of Science Sivas Cumhuriyet University, 58140, Sivas, Turkey.
Context: This study investigates the antioxidant potential of alkyl gallates (C1-C10), focusing on the impact of alkyl chain length and solvent polarity on their antioxidant properties. Known for their biomedical relevance in mitigating oxidative stress, alkyl gallates' structure-activity relationships, particularly regarding chain length and environmental factors, still need to be explored. Key thermochemical parameters, including bond dissociation enthalpy (BDE), ionization potential (IP), proton affinity (PA), and electron transfer enthalpy (ETE), reveal that shorter alkyl chains (C1-C4) exhibit superior antioxidant activity.
View Article and Find Full Text PDFElectric Field-Induced Sequential Prototropic Tautomerism in Enzyme-like Nanopocket Created by Single Molecular Break Junction.
J Am Chem Soc
December 2024
Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore 560012, India.
Mastering the control of external stimuli-induced chemical transformations with detailed insights into the mechanistic pathway is the key for developing efficient synthetic strategies and designing functional molecular systems. Enzymes, the most potent biological catalysts, efficiently utilize their built-in electric field to catalyze and control complex chemical reactions within the active site. Herein, we have demonstrated the interfacial electric field-induced prototropic tautomerization reaction in acylhydrazone entities by creating an enzymatic-like nanopocket within the atomically sharp gold electrodes using a mechanically controlled break junction (MCBJ) technique.
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