Single-atom transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) as nonenzymatic nitrotyrosine (NTS) sensor: Insight from theoretical calculations

Gideon A. Okon, Festus O. Ogungbemiro, Hitler Louis, Innocent Benjamin, Ernest C. Agwamba, Adedapo S. Adeyinka

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number114250
JournalComputational and Theoretical Chemistry
Volume1227
DOIs
Publication statusPublished - Sept 2023

Keywords

  • Adsorption
  • Alzheimer
  • Biomarker
  • DFT
  • Nitrotyrosine
  • Silicon carbide nanotube

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Fingerprint

Dive into the research topics of 'Single-atom transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) as nonenzymatic nitrotyrosine (NTS) sensor: Insight from theoretical calculations'. Together they form a unique fingerprint.

Cite this