Creation of Molecular Docking Models and Conduct in Vivo Tests on Potential Antithyroid Medications

Abstract

A condition known as hyperthyroidism may manifest itself when there is a sustained increase in the synthesis of thyroid hormones. Propylthiouracil (PTU), also known as 6-n-propyl-2-thiouracil, is a medicine that is often used to treat thyroid conditions. In an X-ray crystal structure of the LPO-PTU complex, it was shown that the binding site for PTU in mammalian lactoperoxidase (LPO) is a hydrophobic channel. This was confirmed by the use of an X-ray analysis. The oxygen atom that is located at position C-4 of the thiouracil ring is surrounded by two side chains that are hydrophilic. In this study, we used structure activity relationship (SAR) analysis to home in on the thiouracil core of PTU and discover strategies to better interact with the hydrophobic side chains of the molecule in order to enhance the antithyroid activity of the compound. In hyperthyroid rats, the newly found compounds have the ability to lower blood T4 concentrations by 3-70 percent, which is an improvement over PTU. It was discovered that the effects of these substances on T3 levels in the blood were, like the effects of PTU therapy, similar to each other. Even though the compounds that were developed as a result of this research showed a promising activity profile in terms of lowering thyroid hormone levels, more research is required to test the compounds' effectiveness as novel prospective antithyroid medicines.