ZnO nanoparticles as a sensitive platform for detection of nitration in tyrosine and tryptophan: A DFT study

Maddahi, Pari Sadat; Yeganeh, M.; Baghsiyahi, Fatemeh Badieian

doi:10.1016/j.matchemphys.2019.121857

Cited by 13 publications

(1 citation statement)

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“…amino acids and DNA nucleobases) has been addressed in previous studies. [21][22][23][24][25][26] ZnO-based biosensors have been successfully used for sensing glucose, cholesterol, hydrogen peroxide, and phenol, with high sensitivity and fast response. 19 In light of the importance of detecting antibiotic residue, this study aims to investigate the sensitivity of ZnO nanoclusters toward sulfamethazine and to gain deeper insight into sulfamethazine adsorption on ZnO clusters using density functional theory (DFT).…”

Section: Introductionmentioning

confidence: 99%

A Density Functional Study on the Sensitivity of Small ZnO Nanoclusters to Sulfamethazine Considering Semilocal and Nonlocal Functionals

Yeganeh

Maddahi

Baghsiyahi

2019

Journal of Elec Materi

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In this study, the possible application of small ZnO nanoclusters in the development of biosensors was investigated by density functional theory. Sulfamethazine is an antibiotic compound with an extensive range of prophylactic and therapeutic applications in animal husbandry. Because of the environmental risks associated with the overconsumption of antibiotics, the development of precise and selective detection methods is imperative. In this regard, the interaction of sulfamethazine and ZnO nanoclusters was investigated utilizing the semilocal functional of Perdew, Burke, and Ernzerhof and nonlocal functional developed by Vydrov and Voorhis. The results showed that the antibiotic can be adsorbed on ZnO nanoclusters. By considering van der Waals interactions, an increase was observed in adsorption energy when compared with the semilocal functional. Inclusion of van der Waals forces, however, did not alter the spatial configuration of the adsorbed molecule. The imaginary part of the dielectric function of ZnO nanoclusters was reduced upon antibiotic adsorption, which became more pronounced in the case of larger ZnO nanoclusters.

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