Electrochemical anticancer drug sensor for determination of raloxifene in the presence of tamoxifen using graphene-CuO-polypyrrole nanocomposite structure modified pencil graphite electrode: Theoretical and experimental investigation

Masoud Fouladgar, Hassan Karimi-Maleh, Francis Opoku, Penny Poomani Govender

Research output: Contribution to journalArticlepeer-review

25 Citations (Scopus)

Abstract

Combination of the features of graphene and CuO nanoparticles has been applied for simultaneous determination of two anti-cancer drugs, raloxifene and tamoxifen. Graphene and CuO nanoparticles were synthesized and pencil graphite electrode was modified by graphene-CuO-polypyrrole nanocomposite (GO-CuO-PP/PGE). Raloxifene and tamoxifen had distinguished peaks current on modified electrode. The electrochemical behavior of raloxifene on the GO-CuO-PP/PGE was study using electrochemical approaches and analytical features were obtained. Using first–principles calculation, we systematically examine the adsorption mechanism of raloxifene molecule by employing van der Waals corrections to investigate the adsorption behavior of raloxifene molecule on GO-CuO surface, focusing on the work function, energetics, charge transfer, structural and electronic properties. Raloxifene molecule acting as charge donors was strongly chemisorbed (−4.542 to −8.813 eV) on the GO-CuO surface. We observed a drop in the work function after raloxifene molecule adsorption. A comprehensive analysis of the charge density difference and the projected density of states demonstrate a strong chemical bonding.

Original languageEnglish
Article number113314
JournalJournal of Molecular Liquids
Volume311
DOIs
Publication statusPublished - 1 Aug 2020

Keywords

  • Ab-initio
  • Graphene-CuO-polypyrrole
  • Molecular dynamics
  • Raloxifene
  • Tamoxifen

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Materials Chemistry

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