Silver Cluster Interactions with Tyrosine: Towards Amino Acid Detection

Результат исследований: Научные публикации в периодических изданияхстатьярецензирование


Tyrosine (Tyr) is involved in the synthesis of neurotransmitters, catecholamines, thy-roid hormones, etc. Multiple pathologies are associated with impaired Tyr metabolism. Silver nanoclusters (Ag NCs) can be applied for colorimetric, fluorescent, and surface-enhanced Raman spectroscopy (SERS) detection of Tyr. However, one should understand the theoretical basics of interactions between Tyr and Ag NCs. Thereby, we calculated the binding energy (Eb ) between Tyr and Agnq (n = 1–8; q = 0–2) NCs using the density functional theory (DFT) to find the most stable complexes. Since Ag NCs are synthesized on Tyr in an aqueous solution at pH 12.5, we studied Tyr−1, semiquinone (SemiQ−1 ), and Tyr−2 . Ag32+ and Ag5+ had the highest Eb . The absorption spectrum of Tyr−2 significantly red-shifts with the attachment of Ag32+, which is prospective for colorimetric Tyr detection. Ag32+ interacts with all functional groups of SemiQ−1 (phenolate, amino group, and carboxylate), which makes detection of Tyr possible due to band emergence at 1324 cm−1 in the vibrational spectrum. The ground state charge transfer between Ag and carboxylate determines the band emergence at 1661 cm−1 in the Raman spectrum of the SemiQ−1 –Ag32+ complex. Thus, the prospects of Tyr detection using silver nanoclusters were demonstrated.

Язык оригиналаанглийский
Номер статьи634
ЖурналInternational Journal of Molecular Sciences
Номер выпуска2
СостояниеОпубликовано - 6 янв 2022

Предметные области Scopus

  • Катализ
  • Молекулярная биология
  • Спектроскопия
  • Прикладные компьютерные науки
  • Физическая и теоретическая химия
  • Органическая химия
  • Неорганическая химия


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