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Title: | Structural, vibrational, NMR, quantum chemical, DNA binding and protein docking studies of two flexible imine oximes |
Authors: | Uludağ Üniversitesi/Fen-Edebiyat Fakültesi/Kimya Bölümü. Kaya, Yunus GXH-7079-2022 35181446100 |
Keywords: | Chemistry Imine oxime DFT calculation Spectroscopic properties DNA binding Protein binding Crystal-structures Serum-albumin Spectra Complexes DFT Copper(II) Nickel(II) Chemistry Sequences Series Binding energy Bins Biochemistry Conformations Density functional theory DNA Molecules Nitrogen compounds Quantum chemistry Synthesis (chemical) DFT calculation Spectroscopic property Proteins |
Issue Date: | 3-Jul-2016 |
Publisher: | Indian Acad Sciences |
Citation: | Kaya, Y. (2016). "Structural, vibrational, NMR, quantum chemical, DNA binding and protein docking studies of two flexible imine oximes". Journal of Chemical Sciences, 128(9), 1479-1487. |
Abstract: | Two flexible imine oxime molecules, namely, 3-(pyridin-2-ylmethylimino)-butan-2-one oxime (HL (1)) and 3-(pyridin-2-ylmethylimino)-pentan-2-one oxime (HL (2)) have been synthesized and characterized by elemental analysis, IR and NMR techniques. The conformational behavior was investigated using the density functional theory (DFT) with the B3LYP method combined with the 6-311 ++G(d,p) basis set. As a result of the conformational studies, three stable molecules and the most stable conformer were determined for the both imine oximes. The spectroscopic properties such as vibrational and NMR were calculated for the most stable conformer of the HL (1) and HL (2). The calculation results were applied to simulate infrared spectra of the title compounds, which show good agreement with observed spectra. In addition, the stable three molecules of the both imine oximes have been used to carry out DNA binding and protein docking studies with DNA and protein structures (downloaded from Protein Data Bank) using Discovery Studio 3.5 to find the most preferred binding mode of the ligands inside the DNA and protein cavity. |
URI: | https://doi.org/10.1007/s12039-016-1136-7 https://link.springer.com/article/10.1007/s12039-016-1136-7 http://hdl.handle.net/11452/32326 |
ISSN: | 0974-3626 0973-7103 |
Appears in Collections: | Scopus Web of Science |
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