Drug-Molecule Adsorption onto Silicon-Doped Fullerene: A Density Functional Theory Study

Yosephine Novita Apriati (Computational Physics Research Group, Department of Physics, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281, Indonesia)
Bambang Kristiawan (Computational Physics Research Group, Department of Physics, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281, Indonesia)
Nikmatul Jannah (Computational Physics Research Group, Department of Physics, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281, Indonesia)
Ari Dwi Nugraheni (Computational Physics Research Group, Department of Physics, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281, Indonesia)
Sholihun Sholihun (Computational Physics Research Group, Department of Physics, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281, Indonesia)

Indonesian Journal of Chemistry
Vol 23, No 6 (2023)

Density functional theory calculations were performed to study the interactions between the host material Si-doped fullerene and the drug molecules paracetamol, a pain and fever reducer, and hydroxyurea, a drug for leukemic treatment. All atoms were relaxed so that the atomic force was less than 5.0 × 10−3 eV/Å. Structural and electronic properties, such as adsorption energy, formation energy, and charge transfer, were calculated. Results showed that Si-doped fullerene had more negative adsorption energy and lower formation energy than undoped fullerene, indicating that drug molecules could be chemisorbed in Si-doped fullerene. These results contribute to the future drug delivery application.