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Density Functional Theory Study on the Interaction between Aflatoxin B1/M1 and Gold Substrate.

Shuai Lian1, Xiaoqiong Li1, Xuefei Lv1

  • 1School of Medical Technology, Beijing Institute of Technology, Beijing 100081, China.

Langmuir : the ACS Journal of Surfaces and Colloids
|January 6, 2024
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Summary

This study uses computational methods to understand how aflatoxin M1 (AFM1) and aflatoxin B1 (AFB1) interact with gold surfaces for enhanced detection. The findings support the development of new surface-enhanced Raman spectroscopy (SERS) sensors for these harmful toxins.

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Area of Science:

  • Analytical Chemistry
  • Computational Chemistry
  • Spectroscopy

Background:

  • Aflatoxin M1 (AFM1) and Aflatoxin B1 (AFB1) are potent toxins requiring sensitive detection methods.
  • Surface-enhanced Raman spectroscopy (SERS) offers high sensitivity and specificity for molecular detection.

Purpose of the Study:

  • To investigate the interaction mechanism between AFM1/AFB1 and gold substrates using SERS.
  • To provide theoretical support for the development of novel aflatoxin SERS sensors.

Main Methods:

  • Density functional theory (DFT) calculations were performed to analyze molecular electrostatic potential and binding energies.
  • Calculations of molecular frontier orbitals and chemical parameters elucidated alterations in aflatoxins under SERS conditions.
  • Theoretical Raman spectra were computed and compared with experimental SERS data to determine adsorption conformation.

Main Results:

  • Potential binding sites of AFM1/AFB1 on gold substrates were predicted.
  • Binding energies at different sites were computed, revealing key interaction parameters.
  • Adsorption conformation of aflatoxins on the gold surface was determined using SERS surface selection rules.

Conclusions:

  • The study elucidates the interaction mechanism between aflatoxins and gold substrates in the SERS effect.
  • These findings offer theoretical validation for using SERS in aflatoxin sensing.
  • The research provides a foundation for designing more effective SERS-based aflatoxin detection systems.