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, cilt.122, ss.142-152, 2014 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 122
  • Basım Tarihi: 2014
  • Doi Numarası: 10.1016/j.saa.2013.11.028
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.142-152
  • Anahtar Kelimeler: DFT, Anastrozole, Letrozole, Local reactivity, NMR, FT-RAMAN, CHEMICAL-REACTIVITY, MOLECULAR-STRUCTURE, INHIBITORY-ACTIVITY, DFT, NMR, AROMATASE, HYPERPOLARIZABILITY, SPECTRA, FUKUI
  • Recep Tayyip Erdoğan Üniversitesi Adresli: Evet

Özet

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.