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

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dc.authoridAKCAY, Hakki Turker/0000-0002-8502-9608
dc.authoridBayrak, Riza/0000-0002-0398-7694
dc.contributor.authorAkcay, Hakki Turker
dc.contributor.authorBayrak, Riza
dc.date.accessioned2025-03-23T19:38:08Z
dc.date.available2025-03-23T19:38:08Z
dc.date.issued2014
dc.departmentSinop Üniversitesi
dc.description.abstractIn 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.
dc.identifier.doi10.1016/j.saa.2013.11.028
dc.identifier.endpage152
dc.identifier.issn1386-1425
dc.identifier.pmid24309175
dc.identifier.scopus2-s2.0-84889675813
dc.identifier.scopusqualityQ1
dc.identifier.startpage142
dc.identifier.urihttps://doi.org/10.1016/j.saa.2013.11.028
dc.identifier.urihttps://hdl.handle.net/11486/6068
dc.identifier.volume122
dc.identifier.wosWOS:000332438300017
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherPergamon-Elsevier Science Ltd
dc.relation.ispartofSpectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectDFT
dc.subjectAnastrozole
dc.subjectLetrozole
dc.subjectLocal reactivity
dc.subjectNMR
dc.titleComputational studies on the anastrozole and letrozole, effective chemotherapy drugs against breast cancer
dc.typeArticle

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