Study on Interaction between 5-Bromo-4-thio-2′-deoxyuridine and human serum albumin by spectroscopy and molecular docking

• The interaction between 4-SBrdU and HSA was investigated by spectroscopy and molecular docking under physiological condition.
• Binding constants and the number of binding sites were calculated using Stern–Volmer equations.
• Thermodynamic data showed the main force was typical dynamic and hydrophobic interaction.
• The experimental results were in correspondence with molecular docking theory.

The interaction between 5-Bromo-4-thio-2′-deoxyuridine (4-SBrdU) and human serum albumin (HSA) was investigated by the methods of UV–vis absorbance, fluorescence and circular dichroism (CD) spectroscopy and molecular docking under simulative physiological conditions. The results showed that the quenching mechanism of HAS by 4-SBrdU was dynamic fluorescence quenching, hydrophobic interaction was the main intermolecular force based on thermodynamic data, the fluorescence experimental results were in agreement with results obtained by the molecular docking study.

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