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A group of researchers from Brno University of Technology and the Institute of Physical Chemistry and Chemical Physics are investigating flavin derivatives in water and DMSO.
Researchers from Brno University of Technology and the Institute of Physical Chemistry and Chemical Physics are investigating a lumazine derivative that exhibits sensitivity to variations in dimethyl sulfoxide (DMSO) concentration (1).
Their findings, published in the journal Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, suggest the potential for non-invasive dimethyl sulfoxide (DMSO) detection in vitro, with significant implications for pharmaceutical applications, particularly in drug uptake monitoring.
The research focused on investigating the absorption and emission spectra of lumazine, alloxazine, and their cyanated or fluorinated derivatives in varying DMSO-water mixtures. The team modulated the spectroscopic properties by altering the water concentration in DMSO.
One of the most interesting findings came from samples containing 65% water and 35% DMSO, a composition that led to a decrease in absorption and emission intensities. This was more pronounced than the well-known water quenching effect observed in other cases. These experimental results align with previously published molecular dynamics (MD) simulations, corroborating the local bulk model concept.
The researchers believe that the sensitivity to DMSO concentration stems from changes in the local structure of the solvent, particularly the formation or dissolution of H2O clusters, as proposed by the local bulk theory. Furthermore, the study revealed the formation of water-DMSO trimers at the 35% DMSO concentration, highlighting the intricate interplay of solute and solvent molecules.
To interpret the spectroscopic measurements, the team employed density functional theory (DFT) coupled with an implicit DMSO solvent model and explicit water molecules. Their computational analysis found a strong correlation between water-flavin theoretical dimers and the experimental spectra of molecules in water-DMSO mixtures, revealing the role of intermolecular interactions in optical spectra.
Of particular interest was the solvatochromic behavior of the cyanated CN derivative, which exhibited a range of absorption maximum wavelengths between 315 and 340 nm, making it suitable for non-invasive monitoring of DMSO concentration for in vitro experiments. The CN molecule also boasted excellent water solubility and contained the biocompatible uracil moiety, suggesting its potential integration into biological systems.
This research presents a tool for scientists and pharmaceutical researchers seeking to delve deeper into the complexities of drug interactions within biological systems. The potential for non-invasive monitoring of DMSO concentrations offers a promising avenue for enhancing drug development and delivery for medical research and clinical applications.
(1) Truksa, J.; Kratochvíl, M.; Richtár, J.; Ivanová, L.; Weiter, M.; Krajčovič, J.; Lukeš, V. Spectroscopic Behavior Differences between Lumazine and Alloxazine in the DMSO-Water Mixture. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2023, 302, 122998. DOI:10.1016/j.saa.2023.122998.
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