Halogens as Potential Thyroid Disruptors – In Sílico Simulation and Mathematical Model for Triggering Autoimmune Thyroiditis

Abstract

Abstract Introduction The halogens are the non-metallic chemical elements belonging to group 17 of the Periodic Table, namely: fluorine, chlorine, bromine, iodine, astate, and teness. Halogens are biologically atypical components, however are frequent as replacement in the binders of the thyroid hormones and inhibitors, binding precisely to nucleic acids and proteins. Objective Simulate in sílico and through a mathematical model the interactions between the ionic changes in the thyroxine (T4) molecule in the process of autoimmunity induction. Methods We used an online application to simulate the docking of fluorine, chlorine, and bromine in the T4 molecule in place of iodine. A hypothetical-deductive mathematical model was assembled to evaluate halogen substitution in the T4 molecule and immune system and its correlation with the development of autoimmune thyroiditis. Results Simulation of the coupling of fluorine, chlorine and bromine, instead of iodine, to T4 were successful using the induced fit docking program. Positioning of each halogen ion in replacing the iodine at position 5 of T4 was achieved. The mathematical model used demonstrated that the change of the halogen ion in the T4 molecule has been shown to be the trigger for the autoimmune trigger of thyroiditis. Conclusion The findings from this study suggest that halogens of lower atomic weight than iodine may act as a trigger for the onset of autoimmune thyroiditis.