کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1231659 1495219 2015 11 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Synthesis, spectroscopy, X-ray crystallography, DFT calculations, DNA binding and molecular docking of a propargyl arms containing Schiff base
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
Synthesis, spectroscopy, X-ray crystallography, DFT calculations, DNA binding and molecular docking of a propargyl arms containing Schiff base
چکیده انگلیسی


• Single crystal X-ray structure of a propargyl arms containing Schiff base.
• Optimized geometries, IR and NMR spectra and NBO analysis.
• Binding of the Schiff base with CT-DNA.
• Molecular docking of the Schiff base with DNA.

A propargyl arms containing Schiff base (L) was synthesized by the condensation of 1-[2-hydroxy-4-(prop-2-yn-1-yloxy)phenyl]ethanone with trans-1,2-diaminocyclohexane. The structure of L was characterized by IR, 1H NMR, 13C NMR and UV–Vis spectroscopy and by single crystal X-ray diffraction analysis. The UV–Visible spectral behavior of L in different solvents exhibits positive solvatochromism. Density functional calculation of the L in gas phase was performed by using DFT (B3LYP) method with 6-31G basis set. The computed vibrational frequencies and NMR signals of L were compared with the experimental data. Tautomeric stability study inferred that the enolimine is more stable than the ketoamine form. The charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Electronic absorption and emission spectral studies were used to study the binding of L with CT-DNA. The molecular docking was done to identify the interaction of L with A-DNA and B-DNA.

Propargyl arms containing Schiff base (L) was synthesized. The structure of L was characterized by spectral and X-ray analysis. Molecular geometry of L was optimized by density functional method (B3LYP) with 6-31G basis set. The DNA binding ability and molecular docking were discussed.Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 150, 5 November 2015, Pages 671–681
نویسندگان
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