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Improving 5-halouracils SERS detection driven by Watson & Crick pairing recognition. A spectroscopic & DFT study.

Antonio M Neto1, Maycom C Valeriano1, Marcia L A Temperini2

  • 1Laboratório de Espectroscopia Molecular e Atômica, Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Santo André, São Paulo, Brazil.

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|March 27, 2025
PubMed
Summary

This study enhances the detection of halogenated uracils using Surface-Enhanced Raman Scattering (SERS) by employing adenine to improve signal strength. This method achieves a low limit of detection for 5-fluorouracil, crucial for environmental and biological sample analysis.

Keywords:
DFTHalogenated uracilsMultivariate analysisSERS

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Area of Science:

  • Analytical Chemistry
  • Spectroscopy
  • Computational Chemistry

Background:

  • Halogenated uracil derivatives (5-fluoro-, 5-chloro-, 5-bromouracil) are significant in pharmacology, as biomarkers, and as environmental pollutants.
  • Detecting these compounds at low levels in biological and environmental samples requires sensitive analytical methodologies.
  • Surface-Enhanced Raman Scattering (SERS) is a promising technique for sensitive detection, but understanding analyte-metal interactions is key to maximizing its potential.

Purpose of the Study:

  • To investigate the interaction of 5-halouracils with silver nanoparticles (AgNPs) using experimental and theoretical approaches.
  • To explore the use of adenine as a strategy to enhance SERS detection of 5-halouracils.
  • To determine the limit of detection (LOD) for 5-fluorouracil (5-FU) using the developed SERS method.

Main Methods:

  • Experimental SERS measurements of 5-halouracils on AgNPs.
  • Density Functional Theory (DFT) calculations to understand analyte-metal surface interactions.
  • Formation of base pairs between 5-halouracils and adenine to enhance SERS signals.

Main Results:

  • Spectroscopic behavior of 5-halouracils correlated with halogen electronegativity, influencing CC and CO stretching modes.
  • Adenine facilitated improved orientation of 5-halouracils on AgNPs, leading to enhanced SERS signals.
  • A limit of detection (LOD) of 2.36 nmol L⁻¹ was achieved for 5-FU.
  • DFT calculations and SERS spectra indicated hydrogen bonding (NH----N) between adenine and AgNPs is crucial for signal enhancement.

Conclusions:

  • The interaction of 5-halouracils with AgNPs can be modulated by electronegativity and base pairing strategies.
  • Adenine significantly enhances SERS detection of 5-halouracils by promoting favorable orientations and hydrogen bonding.
  • This approach offers a highly sensitive method for quantifying trace levels of 5-halouracils in analytical applications.