Potential toxic effects of perfluorobutanesulfonyl fluoride analysis based on multiple-spectroscopy techniques and molecular modelling analysis

Abstract

Perfluorobutanesulfonyl fluoride (PBSF) has been used in the manufacture of fluorochemicals. Since PBSF is not biodegradable, the predicted environmental levels of PBSF are also expected to rise over time. In recent years, there has been a rise in the levels of PBSF in humans. In order to clarify the impact of PBSF on the accumulation of substances in the human body, we examined the interaction mechanism between PBSF and bovine serum albumin (BSA). To investigate the interaction mechanism between PBSF and BSA, we utilized a range of methods including UV–visible spectrophotometry, fluorescence spectroscopy, circular dichroism, molecular docking simulation, and molecular dynamics (MD) simulation. The inherent fluorescence of BSA was effectively suppressed by PBSF through fluorescence quenching analysis, using a static mechanism. The Ka value of 1.34 × 105 mol−1 L indicated a strong binding between PBSF and BSA. Further analysis of the interaction between PBSF and BSA involved examining thermodynamic parameters, fluorescence resonance energy transfer, and conducting other theoretical calculations. These investigations produced results that were in strong accordance with the experimental observations. The participation of hydrophobic interactions between BSA and PBSF was uncovered through molecular docking and MD simulation investigations. Furthermore, this investigation explored the impact of copper ions (Cu2+) and calcium ions (Ca2+) on the interaction between PBSF and BSA, establishing a vital basis for comprehending the mechanism by which PBSF affects proteins in the human surroundings.