Computational studies on the anastrozole and letrozole, effective chemotherapy drugs against breast cancer
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Tarih
2014
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Pergamon-Elsevier Science Ltd
Erişim Hakkı
info:eu-repo/semantics/closedAccess
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.
Açıklama
Anahtar Kelimeler
DFT, Anastrozole, Letrozole, Local reactivity, NMR
Kaynak
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
WoS Q Değeri
Q1
Scopus Q Değeri
Q1
Cilt
122
