TY - JOUR
T1 - Single-atom transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) as nonenzymatic nitrotyrosine (NTS) sensor
T2 - Insight from theoretical calculations
AU - Okon, Gideon A.
AU - Ogungbemiro, Festus O.
AU - Louis, Hitler
AU - Benjamin, Innocent
AU - Agwamba, Ernest C.
AU - Adeyinka, Adedapo S.
N1 - Publisher Copyright:
© 2023 Elsevier B.V.
PY - 2023/9
Y1 - 2023/9
N2 - Transition metals Namely Rhodium (Rh), Iridium (Ir), and Cobalt (Co) doped silicon carbide nanotube (SiCNT) surfaces were theoretically investigated using first-principles density functional theory (DFT) at the B3LYP-GD3(BJ)/def2SVP computational level of theory to understand the biological adsorption, selectivity, reactivity and trapping efficacy of Nitrotyrosine (NTS) as a biomarker for Alzheimer disease. The different parameters and studies conducted showed that there was an increase in conductivity after doping of the metal impurities on SiCNT nanotubes on adsorption of the drugs there and was increase in adsorption strength which lead to chemisorption of the drug on metal-dope-doped surfaces with adsorption energies of −90.550 kcal/mol, −84.839 kcal/mol, −81.702 kcal/mol, and −34.952 kcal/mol corresponding to NTS_Ir@SiCNT, NTS_Co@SiCNT, NTS_Rh@S,iCNT and NTS_@SiCNT systems, hereby suggesting them as a promising biomarker system for Alzheimer disease control.
AB - Transition metals Namely Rhodium (Rh), Iridium (Ir), and Cobalt (Co) doped silicon carbide nanotube (SiCNT) surfaces were theoretically investigated using first-principles density functional theory (DFT) at the B3LYP-GD3(BJ)/def2SVP computational level of theory to understand the biological adsorption, selectivity, reactivity and trapping efficacy of Nitrotyrosine (NTS) as a biomarker for Alzheimer disease. The different parameters and studies conducted showed that there was an increase in conductivity after doping of the metal impurities on SiCNT nanotubes on adsorption of the drugs there and was increase in adsorption strength which lead to chemisorption of the drug on metal-dope-doped surfaces with adsorption energies of −90.550 kcal/mol, −84.839 kcal/mol, −81.702 kcal/mol, and −34.952 kcal/mol corresponding to NTS_Ir@SiCNT, NTS_Co@SiCNT, NTS_Rh@S,iCNT and NTS_@SiCNT systems, hereby suggesting them as a promising biomarker system for Alzheimer disease control.
KW - Adsorption
KW - Alzheimer
KW - Biomarker
KW - DFT
KW - Nitrotyrosine
KW - Silicon carbide nanotube
UR - http://www.scopus.com/inward/record.url?scp=85165938711&partnerID=8YFLogxK
U2 - 10.1016/j.comptc.2023.114250
DO - 10.1016/j.comptc.2023.114250
M3 - Article
AN - SCOPUS:85165938711
SN - 2210-271X
VL - 1227
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
M1 - 114250
ER -