MOLECULAR MODELLING, DIMER CALCULATIONS, VIBRATIONAL SPECTRA, AND MOLECULAR DOCKING STUDIES OF 5-CHLOROURACIL
Abstract
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. 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 affinity of -5.3 kcal/mol.
Keywords
5-chlorouracil,
dimeric structure,
molecular docking,
density functional theory,
vibrational spectroscopy
Supporting agencies: This work is supported by the Scientific Research Projects Coordination Unit of Istanbul University (Project Number BEK-2017-26330).
About the Authors
E. Akalin
Istanbul University, Vezneciler
Турция
Турция
Department of Physics, Faculty of Science
34134, Istanbul
S. Celik
Istanbul University, Cerrahpasa
Турция
Турция
Electrical-Electronics Engineering Department, Engineering Faculty
34320, Avcilar, Istanbul
S. Akyuz
Istanbul Kultur University
Турция
Турция
Physics Department, Science and Letters Faculty
Atakoy Campus, Bakirkoy 34156, Istanbul
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Review
For citations:
Akalin E., Celik S., Akyuz S. MOLECULAR MODELLING, DIMER CALCULATIONS, VIBRATIONAL SPECTRA, AND MOLECULAR DOCKING STUDIES OF 5-CHLOROURACIL. Zhurnal Prikladnoii Spektroskopii. 2019;86(6):858-867.
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