Journal
JOURNAL OF APPLIED SPECTROSCOPY
Volume 86, Issue 6, Pages 975-985Publisher
SPRINGER
DOI: 10.1007/s10812-020-00926-2
Keywords
5-chlorouracil; dimeric structure; molecular docking; density functional theory; vibrational spectroscopy
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Funding
- Scientific Research Projects Coordination Unit of Istanbul University [BEK-2017-26330]
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The structure and vibrational calculations of 5-chlorouracil (5-ClU) and its most stable dimer have been analyzed using the DFT method with B3LYP/6-31++G(d,p) and wb97xd/6-31++G(d,p), respectively. Vibrational calculations of the monomeric and dimeric forms were performed using both harmonic and anharmonic oscillator approximations with the same basis sets. A complete vibrational analysis of the molecule has been performed by combining experimental Raman, FT-IR spectral data and quantum chemical calculations. In addition, the DNA docking analysis of 5-ClU molecule was performed. A 5-ClU molecule binds to the active site of DNA by hydrogen bonding interactions. The results show that the docked ligand formed a stable complex with DNA with binding affi nity of -5.3 kcal/mol.
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