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

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This summary is machine-generated.

This study explored using doped BC3 monolayers as a drug delivery system for 2-thiouracil, an antithyroid drug. Si-doped BC3 showed the strongest adsorption, indicating potential for improved Graves

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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-Oh/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.