Computational studies on the anastrozole and letrozole, effective chemotherapy drugs against breast cancer

Akcay H. T., Bayrak R.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, vol.122, pp.142-152, 2014 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 122
  • Publication Date: 2014
  • Doi Number: 10.1016/j.saa.2013.11.028
  • Journal Name: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.142-152
  • Keywords: DFT, Anastrozole, Letrozole, Local reactivity, NMR, FT-RAMAN, CHEMICAL-REACTIVITY, MOLECULAR-STRUCTURE, INHIBITORY-ACTIVITY, DFT, NMR, AROMATASE, HYPERPOLARIZABILITY, SPECTRA, FUKUI
  • Recep Tayyip Erdoğan University Affiliated: Yes

Abstract

In this paper, computational studies were carried out on anastrozole and letrozole, chemotherapy drugs used against breast cancer. Optimization and frequency calculations were performed at B3LYP/6-31G (d) basis set and vibrational frequencies were assignment. Single point calculations were performed at DFT method with a hybrid functional B3LYP/6-311G (d, p) basis set. Theoretical NMR data were obtained at DFT method with a hybrid functional B3LYP/6-311G++ (2d, p) with GIAO (Gauge-Independent Atomic Orbital). IEF-PCM method was used as solvation model. NBO calculations were performed by the same basis set and calculation method with single point calculation. Global and localized reactivity parameters; fukui indices (f) chemical hardness (eta) softness (S), chemical potential (mu), electronegativity (chi) and electrophilicity index (omega) were calculated. All computational parameters were compared with the experimental results obtained from the literature. (C) 2013 Elsevier B.V. All rights reserved.