Conformational analysis, spectroscopic (FTIR, NMR and UV-Vis.), molecular docking and quantum chemical simulation studies of 1-phenylethanone-O-pyropyl oxime ether

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dc.contributor.authorKucuk, İlhan
dc.contributor.authorKaya, Yunus
dc.date.accessioned2026-02-08T15:04:48Z
dc.date.available2026-02-08T15:04:48Z
dc.date.issued2018
dc.departmentBursa Teknik Üniversitesi
dc.description.abstractThe stable conformer of the synthesized 1-phenylethanone-O-pyropyl oxime ether (PEPOE) has been determined by potential energy profile analysis. All the structural parameters of PEPOE were identified by Density Functional Theory (DFT) with B3LYP method and 6-311++G(d,p) basis set. The spectroscopic properties, FTIR, NMR and UV-Vis results have been theoretically calculated and compared with experimental data. The highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) energies and the electron density distribution were performed by same level. The heat capacity, entropy, and enthalpy of the PEPOE have been calculated at temperature range from 100 to 1000 °C. In addition, the molecular docking studies with DNA and Human Serum Albumin (HSA) structures have been performed to find the most preferred binding mode of the ligand inside the DNA and HSA cavity. As a result of these studies, the binding free energies of DNA and HSA have been calculated as -20.92 and -26.78 kJ/mol, respectively. The results show that these calculations are valuable for providing insight into molecular properties of the oxime ether compounds.
dc.identifier.doi10.38088/jise.454098
dc.identifier.endpage96
dc.identifier.issn2602-4217
dc.identifier.issue2
dc.identifier.startpage81
dc.identifier.urihttps://doi.org/10.38088/jise.454098
dc.identifier.urihttps://hdl.handle.net/20.500.12885/4193
dc.identifier.volume2
dc.language.isoen
dc.publisherBursa Teknik Üniversitesi
dc.relation.ispartofJournal of Innovative Science and Engineering
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_DergiPark_20260207
dc.subjectEngineering
dc.subjectMühendislik
dc.titleConformational analysis, spectroscopic (FTIR, NMR and UV-Vis.), molecular docking and quantum chemical simulation studies of 1-phenylethanone-O-pyropyl oxime ether
dc.typeArticle

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