Conformational analysis, spectroscopic (FTIR, NMR and UV-Vis.), molecular docking and quantum chemical simulation studies of 1-phenylethanone-O-pyropyl oxime ether
Küçük Resim Yok
Tarih
2018
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Bursa Teknik Üniversitesi
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
The 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.
Açıklama
Anahtar Kelimeler
Engineering, Mühendislik
Kaynak
Journal of Innovative Science and Engineering
WoS Q Değeri
Scopus Q Değeri
Cilt
2
Sayı
2
