Computational studies on the anastrozole and letrozole effective chemotherapy drugs against breast cancer
Yazarlar (2)
Prof. Dr. Hakkı Türker Akçay Recep Tayyip Erdoğan Üniversitesi, Türkiye
Prof. Dr. Rıza BAYRAK Sinop Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy (Q2) | ||
| Dergi ISSN | 1386-1425 Dergi Bilgileri (2014) | ||
| Dergi Tarandığı Indeksler | SCI | ||
| Makale Dili | İngilizce | Basım Tarihi | 03-2014 |
| Cilt / Sayı / Sayfa | 122 / 1 / 142–152 | DOI | 10.1016/j.saa.2013.11.028 |
| Makale Linki | https://linkinghub.elsevier.com/retrieve/pii/S1386142513013450 | ||
| UAK Araştırma Alanları |
Anorganik Kimya
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| 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 (η), softness (S), chemical potential (μ), electronegativity (χ) and electrophilicity index (ω) were calculated. All computational parameters were compared with … |
| Anahtar Kelimeler |
| Anastrozole | DFT | Letrozole | Local reactivity | NMR |
Science Direct
Computational studies on the anastrozole and letrozole effective chemotherapy drugs against breast cancer
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 23 |
| Scopus | 24 |
| Google Scholar | 28 |