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Synthesis, crystal structure and DNA interaction of a new water-soluble derivative of pyrazino[2,3-f][1,10] phenanthroline; theoretical calculations, experimental and molecular docking studies

Aminzadeh, M ; Sharif University of Technology | 2018

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  1. Type of Document: Article
  2. DOI: 10.1016/j.molstruc.2018.03.117
  3. Publisher: Elsevier B.V , 2018
  4. Abstract:
  5. The new water-soluble derivative of pyrazino[2,3-f][1,10] phenanthroline has been synthesized and characterized by conductivity measurement, elemental analysis, FT-IR, 1H NMR, 13C NMR spectroscopic studies, as well as single crystal x-ray crystallography. Theoretical calculations have been performed using the density functional theory (DFT) in order to confirm the structure and understand the electronic structure of the synthesized compound. The DNA binding properties of the compound were investigated by absorption spectroscopy, melting temperature and viscosity measurements. The intrinsic binding constant, Kb, was determined as 7.84 × 103 M−1 at 298 K. Thermodynamic parameters showed that the binding interaction is enthalpy-favored. All of the experimental results indicated that the binding mode of interaction between this compound and CT-DNA is groove binding. Furthermore, molecular modeling studies was done to confirm the binding mode. © 2018 Elsevier B.V
  6. Keywords:
  7. 1,10-Phenanthroline ; Binding constant ; CT-DNA ; Groove binding ; Single crystal ; Theoretical calculations ; Absorption spectroscopy ; Binding energy ; Density functional theory ; DNA ; Electronic structure ; Isomers ; Molecular modeling ; Single crystals ; Spectroscopic analysis ; Viscosity measurement ; X ray crystallography ; 1 ,10-phenanthroline ; Conductivity measurements ; Molecular modeling studies ; Single crystal X-ray crystallography ; Water-soluble derivatives ; Crystal structure
  8. Source: Journal of Molecular Structure ; Volume 1165 , 2018 , Pages 267-275 ; 00222860 (ISSN)
  9. URL: https://www.sciencedirect.com/science/article/abs/pii/S0022286018304149