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

Authors : İlhan KUCUK, Yunus KAYA

Pages : 81-96

Doi:10.38088/jise.454098

View : 38 | Download : 11

Publication Date : 2018-12-29

Article Type : Research Paper

Abstract :The stable conformer of the synthesized 1-phenylethanone-O-pyropyl oxime   ether  insert ignore into journalissuearticles values(PEPOE); has been determined by potential energy profile analysis. All the structural parameters of PEPOE were identified by Density Functional Theory insert ignore into journalissuearticles values(DFT); with B3LYP method and 6-311++Ginsert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(HOMO);, lowest unoccupied molecular orbital insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(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.
Keywords : Oxime ether, Spectroscopy, Quantum chemical calculation, Molecular docking

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