title: Computational studies on the anastrozole and letrozole, effective chemotherapy drugs against breast cancer.
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 (η), softness (S), chemical potential (μ), electronegativity (χ) and electrophilicity index (ω) were calculated. All computational parameters were compared with the experimental results obtained from the literature.
authors.affiliation: Department of Chemistry, Faculty of Art and Science, Recep Tayyip Erdoğan University, 53100 Rize, Turkey. Electronic address: turkerakcay@gmail.com.
authors.forename: Hakki Türker
authors.initials: HT
authors.lastname: Akçay
authors.affiliation: Department of Chemistry, Faculty of Art and Science, Sinop University, 57000 Sinop, Turkey.
authors.forename: Riza
authors.initials: R
authors.lastname: Bayrak
mesh_terms: D000077384:Anastrozole; D000970:Antineoplastic Agents / Q000737:chemistry / Q000627:therapeutic use*; D001943:Breast Neoplasms / Q000188:drug therapy*; D066241:Carbon-13 Magnetic Resonance Spectroscopy; D003198:Computer Simulation; D005260:Female; D006801:Humans; D000077289:Letrozole; D008958:Models, Molecular; D008968:Molecular Conformation; D009570:Nitriles / Q000737:chemistry / Q000627:therapeutic use*; D066244:Proton Magnetic Resonance Spectroscopy; D055672:Static Electricity; D014230:Triazoles / Q000737:chemistry / Q000627:therapeutic use*; D014732:Vibration
chemical_list: D000970:Antineoplastic Agents; D009570:Nitriles; D014230:Triazoles; D000077384:Anastrozole; D000077289:Letrozole
keywords: Anastrozole; DFT; Letrozole; Local reactivity; NMR