Computational screening and molecular dynamics reveal curcumin III and taxifolin as potential thyroid receptor modulators for hypothyroidism therapy.

This computational study investigated whether natural compounds from three medicinal plants, including moringa, could potentially serve as alternatives to levothyroxine for treating hypothyroidism. Hypothyroidism occurs when the thyroid gland doesn't produce enough hormones, and while levothyroxine is the standard treatment, it can cause unwanted effects on metabolism and heart function. Researchers used computer modeling to test 439 plant compounds against two key thyroid-related proteins: Thyroid Receptor Beta 1 and Thyrotropin-Releasing Hormone Receptor. They examined compounds from turmeric, moringa, and black seed to see how well they might bind to these proteins compared to levothyroxine. The study found that several natural compounds showed stronger binding than the conventional drug, with lophenol and stigmastanol from black seed showing the highest binding strengths. However, these top performers had poor drug-like properties that would make them difficult to absorb and use in the body. More promising were curcumin III from turmeric and taxifolin from moringa, which showed good binding ability combined with favorable properties for oral absorption and bioavailability. The researchers used molecular dynamics simulations to confirm that these compounds remained stable when bound to the target proteins. This purely computational work suggests these natural compounds warrant further laboratory and clinical investigation as potential hypothyroidism treatments.