2‑Thiouracil Antithyroid Drug Delivery with Functionalized BC3 Monolayers: A First-Principles Study
Shengtian Hong, Xuan Luo
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.
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…
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Taxonomy
TopicsMolecular Junctions and Nanostructures · Porphyrin and Phthalocyanine Chemistry · Lipid Membrane Structure and Behavior