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.
Birincil Dil | en |
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Konular | Mühendislik |
Bölüm | Research Articles |
Yazarlar |
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Tarihler |
Yayımlanma Tarihi : 29 Aralık 2018 |
Bibtex | @araştırma makalesi { jise454098,
journal = {Journal of Innovative Science and Engineering},
issn = {},
eissn = {2602-4217},
address = {ursa Technical University, Mimar Sinan Campus, Mimar Sinan Mah. Mimar Sinan Blv. Eflak Cad. No:177 16310 Yıldırım, Bursa / Turkey},
publisher = {Bursa Teknik Üniversitesi},
year = {2018},
volume = {2},
pages = {81 - 96},
doi = {10.38088/jise.454098},
title = {Conformational analysis, spectroscopic (FTIR, NMR and UV-Vis.), molecular docking and quantum chemical simulation studies of 1-phenylethanone-O-pyropyl oxime ether},
key = {cite},
author = {Kucuk, İlhan and Kaya, Yunus}
} |
APA | Kucuk, İ , Kaya, Y . (2018). Conformational analysis, spectroscopic (FTIR, NMR and UV-Vis.), molecular docking and quantum chemical simulation studies of 1-phenylethanone-O-pyropyl oxime ether . Journal of Innovative Science and Engineering , 2 (2) , 81-96 . DOI: 10.38088/jise.454098 |
MLA | Kucuk, İ , Kaya, Y . "Conformational analysis, spectroscopic (FTIR, NMR and UV-Vis.), molecular docking and quantum chemical simulation studies of 1-phenylethanone-O-pyropyl oxime ether" . Journal of Innovative Science and Engineering 2 (2018 ): 81-96 <http://jise.btu.edu.tr/tr/pub/issue/41605/454098> |
Chicago | Kucuk, İ , Kaya, Y . "Conformational analysis, spectroscopic (FTIR, NMR and UV-Vis.), molecular docking and quantum chemical simulation studies of 1-phenylethanone-O-pyropyl oxime ether". Journal of Innovative Science and Engineering 2 (2018 ): 81-96 |
RIS | TY - JOUR T1 - Conformational analysis, spectroscopic (FTIR, NMR and UV-Vis.), molecular docking and quantum chemical simulation studies of 1-phenylethanone-O-pyropyl oxime ether AU - İlhan Kucuk , Yunus Kaya Y1 - 2018 PY - 2018 N1 - doi: 10.38088/jise.454098 DO - 10.38088/jise.454098 T2 - Journal of Innovative Science and Engineering JF - Journal JO - JOR SP - 81 EP - 96 VL - 2 IS - 2 SN - -2602-4217 M3 - doi: 10.38088/jise.454098 UR - https://doi.org/10.38088/jise.454098 Y2 - 2018 ER - |
EndNote | %0 Journal of Innovative Science and Engineering Conformational analysis, spectroscopic (FTIR, NMR and UV-Vis.), molecular docking and quantum chemical simulation studies of 1-phenylethanone-O-pyropyl oxime ether %A İlhan Kucuk , Yunus Kaya %T Conformational analysis, spectroscopic (FTIR, NMR and UV-Vis.), molecular docking and quantum chemical simulation studies of 1-phenylethanone-O-pyropyl oxime ether %D 2018 %J Journal of Innovative Science and Engineering %P -2602-4217 %V 2 %N 2 %R doi: 10.38088/jise.454098 %U 10.38088/jise.454098 |
ISNAD | Kucuk, İlhan , Kaya, Yunus . "Conformational analysis, spectroscopic (FTIR, NMR and UV-Vis.), molecular docking and quantum chemical simulation studies of 1-phenylethanone-O-pyropyl oxime ether". Journal of Innovative Science and Engineering 2 / 2 (Aralık 2018): 81-96 . https://doi.org/10.38088/jise.454098 |
AMA | Kucuk İ , Kaya Y . Conformational analysis, spectroscopic (FTIR, NMR and UV-Vis.), molecular docking and quantum chemical simulation studies of 1-phenylethanone-O-pyropyl oxime ether. JISE. 2018; 2(2): 81-96. |
Vancouver | Kucuk İ , Kaya Y . Conformational analysis, spectroscopic (FTIR, NMR and UV-Vis.), molecular docking and quantum chemical simulation studies of 1-phenylethanone-O-pyropyl oxime ether. Journal of Innovative Science and Engineering. 2018; 2(2): 81-96. |
IEEE | İ. Kucuk ve Y. Kaya , "Conformational analysis, spectroscopic (FTIR, NMR and UV-Vis.), molecular docking and quantum chemical simulation studies of 1-phenylethanone-O-pyropyl oxime ether", Journal of Innovative Science and Engineering, c. 2, sayı. 2, ss. 81-96, Ara. 2018, doi:10.38088/jise.454098 |