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

## TL;DR

This study explores how doped BC3 monolayers can effectively deliver an antithyroid drug to treat Graves' disease.

## Contribution

The novel contribution is identifying Si-doped BC3 as a superior drug delivery platform for 2-thiouracil compared to Al-doped and pristine BC3.

## Key findings

- Si-doped BC3 exhibits stronger chemisorption of 2-thiouracil than Al-doped BC3.
- The O atom in 2-thiouracil forms stronger bonds with doped BC3 compared to the S atom.
- 2T-Oh/Si-BC3 configuration has the highest adsorption energy, making it the most promising for drug delivery.

## Abstract

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.