Molecular Modeling, Dimer Calculations, Vibrational Spectra, and Molecular Docking Studies of 5-Chlorouracil
JOURNAL OF APPLIED SPECTROSCOPY, cilt.86, ss.975-985, 2020 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 86
- Basım Tarihi: 2020
- Doi Numarası: 10.1007/s10812-020-00926-2
- Dergi Adı: JOURNAL OF APPLIED SPECTROSCOPY
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, INSPEC
- Sayfa Sayıları: ss.975-985
- Anahtar Kelimeler: 5-chlorouracil, dimeric structure, molecular docking, density functional theory, vibrational spectroscopy, RAMAN-SPECTRA, SOLID-STATE, SIMULATION, BR, IR, CL
- İstanbul Üniversitesi Adresli: Evet
Özet
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.