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

İlhan KUCUK; Yunus KAYA

doi:https://doi.org/10.38088/jise.454098

Article Details

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

Main Topics:

Applied physics

Journal:

Journal of Innovative Science and Engineering 2018 Vol.2 Issue 2, pp.81-96

Document Type:

Article

Publication Date:

12/2018

Document Language:

English

Document ID (Org No.):

2000483252

DOI:

https://doi.org/10.38088/jise.454098

Abstract:

 


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.



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Article Details

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

Main Topics: Applied physics

Journal: Journal of Innovative Science and Engineering 2018 Vol.2 Issue 2, pp.81-96

Document Type: Article

Publication Date: 12/2018

Document Language: English

Document ID (Org No.): 2000483252

DOI: https://doi.org/10.38088/jise.454098

Issues

Authors:

İlhan KUCUK | Yunus KAYA

Main Topics:

Applied physics

Journal:

Journal of Innovative Science and Engineering 2018 Vol.2 Issue 2, pp.81-96

Document Type:

Article

Publication Date:

12/2018

Document Language:

English

Document ID (Org No.):

2000483252

DOI:

https://doi.org/10.38088/jise.454098