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

2-Thiouracil (C4H4N2OS), an antithyroid drug (ATD) used in the treatment of Graves' disease and thyroid storm, requires an effective drug delivery vehicle to successfully reach the thyroid gland. Using first-principles calculations, the adsorption of the 2-thiouracil molecule on pristine, Si-doped, and Al-doped BC3 monolayers was studied based on density functional theory (DFT). Our results show that chemisorption of 2-thiouracil is stronger on Si-doped BC3 than on Al-doped BC3, while pristine BC3 shows weak physisorption. On the doped monolayers, the O atom on 2-thiouracil displayed bond formation, hybridization, and stronger adsorption to the dopants compared to the S atom. We concluded that, of the 10 configurations computed, 2T-Oh/Si-BC3 had the largest adsorption energy, making it the most promising configuration for future antithyroid drug delivery research. Our findings highlight how doped BC3 monolayers can act as effective drug delivery platforms for the antithyroid drug, potentially improving the treatment of Graves' disease with future experimental validation.