Yıl 2018, Cilt 2, Sayı 2, Sayfalar 81 - 96 2018-12-31

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

Ilhan Kucuk [1] , Yunus Kaya [2]

2 25

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.

Oxime ether, Spectroscopy, Quantum chemical calculation, Molecular docking
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Birincil Dil en
Konular Mühendislik
Dergi Bölümü Research Articles
Yazarlar

Yazar: Ilhan Kucuk
Ülke: Turkey


Yazar: Yunus Kaya (Sorumlu Yazar)
Ülke: Turkey


Bibtex @araştırma makalesi { jise454098, journal = {Journal of Innovative Science and Engineering (JISE)}, issn = {}, eissn = {2602-4217}, address = {Bursa Teknik Üniversitesi}, year = {2018}, volume = {2}, pages = {81 - 96}, doi = {}, 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 = {Kaya, Yunus and Kucuk, Ilhan} }
APA Kucuk, I , 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 (JISE), 2 (2), 81-96. Retrieved from http://jise.btu.edu.tr/issue/41605/454098
MLA Kucuk, I , 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 (JISE) 2 (2018): 81-96 <http://jise.btu.edu.tr/issue/41605/454098>
Chicago Kucuk, I , 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 (JISE) 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 - Ilhan Kucuk , Yunus Kaya Y1 - 2018 PY - 2018 N1 - DO - T2 - Journal of Innovative Science and Engineering (JISE) JF - Journal JO - JOR SP - 81 EP - 96 VL - 2 IS - 2 SN - -2602-4217 M3 - UR - Y2 - 2018 ER -
EndNote %0 Journal of Innovative Science and Engineering (JISE) Conformational analysis, spectroscopic (FTIR, NMR and UV-Vis.), molecular docking and quantum chemical simulation studies of 1-phenylethanone-O-pyropyl oxime ether %A Ilhan 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 (JISE) %P -2602-4217 %V 2 %N 2 %R %U
ISNAD Kucuk, Ilhan , 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 (JISE) 2 / 2 (Aralık 2019): 81-96.