TY - JOUR

T1 - Silver Cluster Interactions with Tyrosine: Towards Amino Acid Detection

AU - Buglak, Andrey A.

AU - Kononov, Alexei I.

N1 - Buglak, A.A.; Kononov, A.I. Silver Cluster Interactions with Tyrosine: Towards Amino Acid Detection. Int. J. Mol. Sci. 2022, 23, 634. https://doi.org/10.3390/ijms23020634

PY - 2022/1/6

Y1 - 2022/1/6

N2 - 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.

AB - 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.

KW - Amino acid complexes with metals

KW - Aromatic amino acid detection

KW - Density functional theory

KW - SERS

KW - Silver nanoclusters

KW - Tyrosine

KW - TRYPTOPHAN

KW - PERFORMANCE

KW - SERUM

KW - MODEL

KW - FLUORESCENT

KW - METAL NANOCLUSTERS

KW - HISTIDINE

KW - density functional theory

KW - silver nanoclusters

KW - BASIS-SETS

KW - PHENYLALANINE

KW - tyrosine

KW - aromatic amino acid detection

KW - amino acid complexes with metals

KW - PHOTOOXIDATION

UR - http://www.scopus.com/inward/record.url?scp=85122216748&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/9b01b093-0f97-3964-aa98-b53953c9d229/

U2 - 10.3390/ijms23020634

DO - 10.3390/ijms23020634

M3 - Article

AN - SCOPUS:85122216748

VL - 23

JO - International Journal of Molecular Sciences

JF - International Journal of Molecular Sciences

SN - 1422-0067

IS - 2

M1 - 634

ER -