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<p>4-Hydroxyequilenin and 4-hydroxyequilin, equine estrogen metabolites produced from hormone replacement therapy drugs, can form 4-OHEN-DNA adducts which have been associated with increased risk of cancer. Therefore, developing methods to identify and study the dynamics of these molecules is of biological and biomedical importance. In this article, a detailed investigation of the high-order harmonic generation and optical absorption cross-section spectra of the DNA bases adenine, guanine and cytosine, and their 4-OHEN adducts has been carried out using the time-dependent density functional theory via the octopus code. The spectra have been characterized and compared with the aim of discerning the 4-OHEN-DNA adducts. The optical absorption spectra reveal clear discrepancies in the transition energies and intensities. The anisotropy, harmonic yield, length of the plateau regions, and locations of the cutoff harmonics in the high-order harmonic spectra also demonstrate stark differences between the adducts and the corresponding normal bases. The results show that the optical responses provide effective tools for distinguishing the damaged DNA bases (i.e., the 4-OHEN-DNA adducts).</p>

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Distinguishing damaged DNA bases: a detailed TDDFT study of the HHG and optical absorption cross-section spectra of DNA adducts

  • 期刊论文

  • 发表日期：

    2025年5月6日

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  • Fatemeh Mohammadtabar,
  • Reza Rajaie Khorasani,
  • Hossein Mohammadi-Manesh,
  • Ali Kazempour

摘要

4-Hydroxyequilenin and 4-hydroxyequilin, equine estrogen metabolites produced from hormone replacement therapy drugs, can form 4-OHEN-DNA adducts which have been associated with increased risk of cancer. Therefore, developing methods to identify and study the dynamics of these molecules is of biological and biomedical importance. In this article, a detailed investigation of the high-order harmonic generation and optical absorption cross-section spectra of the DNA bases adenine, guanine and cytosine, and their 4-OHEN adducts has been carried out using the time-dependent density functional theory via the octopus code. The spectra have been characterized and compared with the aim of discerning the 4-OHEN-DNA adducts. The optical absorption spectra reveal clear discrepancies in the transition energies and intensities. The anisotropy, harmonic yield, length of the plateau regions, and locations of the cutoff harmonics in the high-order harmonic spectra also demonstrate stark differences between the adducts and the corresponding normal bases. The results show that the optical responses provide effective tools for distinguishing the damaged DNA bases (i.e., the 4-OHEN-DNA adducts).