Insights into the mechanism of groove binding between 4-octylphenol and calf thymus DNA

作者：Li, Na; Hu, Xing; Pan, Junhui; Zhang, Ying; Gong, Deming; Zhang, Guowen^*

来源：Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy , 2020, 238: 118454.

DOI：10.1016/j.saa.2020.118454

• Environmental estrogen 4-octylphenol
• DNA interaction
• Spectrophotometry
• Molecular docking
• Gel electrophoresis

4-Octylphenol is an endocrine disruptor, belonging to environmental estrogens. It can be enriched in the human body through the food chain and may harmhuman health. Herein, we used a variety of spectroscopic techniques, molecular docking, and gel electrophoresis to study the interaction of 4-octylphenol and ctDNA. It was found that the mechanism of ctDNA quenching the endogenous fluorescence of 4-octylphenol was static quenching, and formed a complex. The negative enthalpy change (Delta H degrees), entropy change (Delta S degrees) and Gibbs free energy (Delta G degrees) have shown that 4-octylphenol and ctDNA spontaneously bind together under the action of hydrogen bonds and van der Waal's force. Viscosity, melting temperature and iodide quenching experiments showed that 4-octylphenol acted on the groove of ctDNA. Insignificant change in circular dichromismspectra further confirmed this binding mode. The binding sites and groups for 4-octylphenol and ctDNA interaction were identified by molecular docking. Gel electrophoresis found that 4-octylphenol at high concentrations caused DNA cleavage. Above findings may lay a theoretical foundation for understanding the toxicity mechanism of 4-octylphenol.

• 单位
  南昌大学