Exploring the sensitivity of ZnO nanotubes to tyrosine nitration: A DFT approach

摘要: Abstract Due to association of protein tyrosine nitration (PTN) with development some serious human disorders and diseases, in this paper, the possible applications ZnO-based nanobiosensors nitrated (nTyr) detection were explored within density functional framework. With motivation, interaction nTyr ZnO single walled nanotubes via all active sites was investigated. The results show tendency interact through its nitro site (forming nitro-site configuration) SWNTs as it has highest binding energy; while, charge–solvent configuration involving nTyr's phenolic ring second place terms energy magnitude. Regardless which contributes interaction, energies exhibit an ascending trend decrease SWNTs' curvature. Electronic properties analysis indicates that group formation flat bands inside band gap region leading significant reduction overall energy. Similar behavior is also observed but larger. These red shifts are mainly attributed contribution 2p orbitals species present nTyr. Also, hybridization 3d orbital Zn atom atomic found responsible for bonding bioconjugated system possessing Comparison electronic structure SWNT–Tyr SWNT–nTyr sensitivity toward hence, a considerable change optical spectra expectable. This introduces promising candidate PTN detection.