Study on the binding characteristics of hydroxylated polybrominated diphenyl ethers and thyroid transporters using the multispectral technique and computational simulation

AbstractHydroxylated polybrominated diphenyl ethers (OH-PBDEs) are a class of toxic environmental pollutants that are persistent, bioaccumulative and difficult to degrade. Their structure is very similar to the thyroid hormone (T4) and uses the body’s thyroid transporter (TTR) binding to interfere with the endocrine balance, disrupting the body’s normal physiological activity. According to Fourier transforms infrared spectroscopy and dynamics simulation of do_dssp module analysis showed that three kinds of OH-PBDEs can induce TTR secondary structure changes. Fluorescence spectra and UV-Vis spectra show that for the three kinds of OH-PBDEs for TTR, the main methods of quenching are static quenching and non-radiative energy transfer. According to thermodynamic analysis, ΔG 0 and ΔS>0 combine to show that the hydrophobic interaction is the main driving force of the combination. From the molecular docking analysis, it was found that 4’-hydroxy-2,2’,4,5’- tetrabromodiphenyl ether (4’-OH-BDE49) and 4 hydr...