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

Apriati, Yosephine Novita and Kristiawan, Bambang and Jannah, Nikmatul and Nugraheni, Ari Dwi and Sholihun, Sholihun (2023) Drug-Molecule Adsorption onto Silicon-Doped Fullerene: A Density Functional Theory Study. Indonesian Journal of Chemistry, 23 (6). pp. 1742-1749. ISSN 14119420

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Abstract

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.

Item Type: Article
Uncontrolled Keywords: adsorption energy; charge transfer; fullerene; hydroxyurea; paracetamol
Subjects: Q Science > QC Physics
Divisions: Faculty of Mathematics and Natural Sciences > Physics Department
Depositing User: Masrumi Fathurrohmah
Date Deposited: 22 Aug 2024 08:02
Last Modified: 22 Aug 2024 08:02
URI: https://ir.lib.ugm.ac.id/id/eprint/2901

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