Design and Molecular Docking of Heterocyclic Compounds as Anti-Thyroid Drugs

Abstract

Hyperthyroidism, an endocrine disorder marked by excessive thyroid hormone production, leads to symptoms like weight loss, palpitations, and heat intolerance, with severe untreated cases causing cardiac arrhythmias and osteoporosis. Standard treatments include thionamides and radioactive iodine therapy, both carrying significant side effects, necessitating the search for safer alternatives. This study explores heterocyclic compounds for their potential to modulate thyroid function. By modifying existing heterocyclic scaffolds, we designed compounds expected to interact with thyroid hormone synthesis and regulation targets. Using molecular docking simulations, we evaluated the binding affinities of these compounds to thyroid receptors such as thyroid peroxidase (TPO) and thyrotropin receptor (TSHR). The designed compounds demonstrated promising interactions, suggesting their potential as antithyroid agents. Specifically, compounds like 13h, 14h, and 26h showed significant binding affinities, inhibiting TPO's activity and reducing thyroid hormone production. This computational study indicates the efficacy of these novel compounds, laying the groundwork for further experimental validation and development of new antithyroid drugs. Future research will focus on synthesizing and optimizing these compounds for in vitro and in vivo testing to confirm their therapeutic potential.