Molecular Modeling, Dimer Calculations, Vibrational Spectra, and Molecular Docking Studies of 5-Chlorouracil

Akalın E., Çelik S., Akyüz S.

JOURNAL OF APPLIED SPECTROSCOPY, vol.86, pp.975-985, 2020 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 86
  • Publication Date: 2020
  • Doi Number: 10.1007/s10812-020-00926-2
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, INSPEC
  • Page Numbers: pp.975-985
  • Keywords: 5-chlorouracil, dimeric structure, molecular docking, density functional theory, vibrational spectroscopy, RAMAN-SPECTRA, SOLID-STATE, SIMULATION, BR, IR, CL
  • Istanbul University Affiliated: Yes


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.