Spectroscopy and molecular dynamic study of the interaction of calf thymus DNA by anticancer Pt complex with butyl glycine ligand

Spectrochim Acta A Mol Biomol Spectrosc. 2023 Oct 15:299:122826. doi: 10.1016/j.saa.2023.122826. Epub 2023 May 18.


Despite the past few decades since the discovery of anticancer drugs, there is still no definitive treatment for its treatment. Cisplatin is a chemotherapy medication used to treat some cancers. In this research, the DNA binding affinity of Pt complex with butyl glycine ligand was studied by various spectroscopy methods and simulation studies. Fluorescence and UV-Vis spectroscopic data showed groove binding in ct-DNA-[Pt(NH3)2(butylgly)]NO3 complex formation by the spontaneous process. The results were also confirmed by small changes in CD spectra and thermal study (Tm), as well as the quenching emission of [Pt(NH3)2(butylgly)]NO3 complex on DNA. Finally, thermodynamic and binding parameters displayed that hydrophobic forces are the main forces. Based on docking simulation, [Pt(NH3)2(butylgly)]NO3 could bind to DNA and via minor groove binding on C-G center on DNA, formed a stable DNA complex.

Keywords: Calf thymus DNA; Glycine derivative; Minor groove binding; Molecular dynamic simulation.

MeSH terms

  • Circular Dichroism
  • DNA / chemistry
  • Glycine* / chemistry
  • Ligands
  • Molecular Docking Simulation
  • Molecular Dynamics Simulation*
  • Spectrometry, Fluorescence
  • Thermodynamics


  • calf thymus DNA
  • Glycine
  • Ligands
  • DNA