2‑Thiouracil Antithyroid Drug Delivery with Functionalized BC₃ Monolayers: A First-Principles Study

Area of Science:

• Materials Science
• Computational Chemistry
• Pharmacology

Background:

• 2-Thiouracil is a crucial antithyroid drug (ATD) for Graves' disease and thyroid storm.
• Effective drug delivery to the thyroid gland is essential for ATD efficacy.
• Novel drug delivery platforms are needed to enhance ATD treatment outcomes.

Purpose of the Study:

• To investigate the adsorption of 2-thiouracil on pristine and doped BC3 monolayers.
• To evaluate BC3 monolayers as potential drug delivery vehicles for antithyroid therapy.
• To determine the most stable configuration for 2-thiouracil adsorption on BC3.

Main Methods:

• Density Functional Theory (DFT) calculations were employed.
• First-principles simulations were used to model adsorption energies.
• Various configurations of 2-thiouracil on pristine, Si-doped, and Al-doped BC3 were analyzed.

Main Results:

• Chemisorption of 2-thiouracil was significantly stronger on Si-doped BC3 compared to Al-doped BC3.
• Pristine BC3 exhibited weak physisorption of 2-thiouracil.
• The oxygen atom of 2-thiouracil showed stronger interaction and adsorption with dopants than the sulfur atom.

Conclusions:

• Si-doped BC3 monolayers demonstrate superior potential as drug delivery platforms for 2-thiouracil.
• The 2T-O_h/Si-BC₃ configuration exhibited the highest adsorption energy, suggesting optimal stability.
• Doped BC3 monolayers offer a promising avenue for advancing antithyroid drug delivery and Graves' disease treatment.