Quantum engineering design of Li, Na, Bi, and La-decorated Al12N12 nanocages from composite density functional theory perspective: toward tunable methimazole nanocarrier design for hyperthyroidism therapy
6 affiliations
- 1Department of Pharmacy, School of Medicine and Health Sciences, Atma Jaya Catholic University of Indonesia 14440 Indonesia
- 2Research Center for Cheminformatics and Molecular Modeling, Atma Jaya Catholic University of Indonesia Jakarta 14440 Indonesia
- 3Department of Chemistry, Faculty of Science and Technology, UIN Sunan Gunung Djati Bandung 40614 Indonesia
- 4Department of Chemistry, Faculty of Mathematics and Natural Sciences, Hasanuddin University Makassar 90245 Indonesia
- 5Inorganic and Physical Chemistry Division, Department of Chemistry, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung 40132 Indonesia
- 6Master Program in Computational Science, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung 40132 Indonesia
Abstract
Hyperthyroidism treatment with radioactive iodine therapy and surgery poses significant hazards. The safest mode of treatment is oral delivery, with methimazole being one of the options. To minimize side effects, a safe and efficient drug delivery system is necessary. Nanomaterial-based drug delivery systems are developed with an Al12N12 nanocage as a promising candidate due to its unique structure, stability, efficient mechanism, and high adsorption performance. However, it has a relatively wide bandgap, so optical property enhancement through doping is necessary. In this study, a theoretical investigation was conducted using density functional theory (DFT) at the r2SCAN-3c level. Doping was performed with Li, Na, Bi, and La metals, assuming the molecules were in both the gas phase and aqueous solvent. The results show that doping successfully reduced the bandgap of the Al12N12 nanocage and altered its electronic properties, as indicated by the DOS graph and UV-vis spectrum. The adsorption energies of the pristine Al12N12 nanocage and the Li-, Na-, Bi-, and La-decorated nanocages in the gas phase were −293.4565, −198.5873, −158.0230, −338.8340, and −331.3556 kJ mol−1, respectively, while in the aqueous solvent phase, they were −273.0759, −206.7563, −110.4013, −331.8889, and −347.1059 kJ mol−1. QTAIM analysis revealed that the interaction between the Al12N12 nanocage (both pristine and decorated) and methimazole, whether in the gas phase or aqueous solvent, involves partial covalent bonding with moderate interaction strength. Overall, these findings indicate metal-decorated Al12N12 nanocages, particularly Bi- and La-decorated systems, as viable platforms for methimazole administration.
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BibTeX
@article{gunawan2026quantum,
title = {{Quantum engineering design of Li, Na, Bi, and La-decorated Al12N12 nanocages from composite density functional theory perspective: toward tunable methimazole nanocarrier design for hyperthyroidism therapy}},
author = {Untung Gunawan and Muhammad Rizqi Permana and Tety Sudiarti and Abdur Rahman Arif and Atthar Luqman Ivansyah},
journal = {Nanoscale advances},
year = {2026},
month = oct,
doi = {10.1039/d6na00248j},
url = {https://europepmc.org/article/PMC/PMC13721915},
note = {CC BY-NC},
}
RIS
TY - JOUR
TI - Quantum engineering design of Li, Na, Bi, and La-decorated Al12N12 nanocages from composite density functional theory perspective: toward tunable methimazole nanocarrier design for hyperthyroidism therapy
AU - Untung Gunawan
AU - Muhammad Rizqi Permana
AU - Tety Sudiarti
AU - Abdur Rahman Arif
AU - Atthar Luqman Ivansyah
PY - 2026
DA - 2026/10/23
JO - Nanoscale advances
DO - 10.1039/d6na00248j
UR - https://europepmc.org/article/PMC/PMC13721915
AB - Hyperthyroidism treatment with radioactive iodine therapy and surgery poses significant hazards. The safest mode of treatment is oral delivery, with methimazole being one of the options. To minimize side effects, a safe and efficient drug delivery system is necessary. Nanomaterial-based drug delivery systems are developed with an Al12N12 nanocage as a promising candidate due to its unique structure, stability, efficient mechanism, and high adsorption performance. However, it has a relatively wide bandgap, so optical property enhancement through doping is necessary. In this study, a theoretical investigation was conducted using density functional theory (DFT) at the r2SCAN-3c level. Doping was performed with Li, Na, Bi, and La metals, assuming the molecules were in both the gas phase and aqueous solvent. The results show that doping successfully reduced the bandgap of the Al12N12 nanocage and altered its electronic properties, as indicated by the DOS graph and UV-vis spectrum. The adsorption energies of the pristine Al12N12 nanocage and the Li-, Na-, Bi-, and La-decorated nanocages in the gas phase were −293.4565, −198.5873, −158.0230, −338.8340, and −331.3556 kJ mol−1, respectively, while in the aqueous solvent phase, they were −273.0759, −206.7563, −110.4013, −331.8889, and −347.1059 kJ mol−1. QTAIM analysis revealed that the interaction between the Al12N12 nanocage (both pristine and decorated) and methimazole, whether in the gas phase or aqueous solvent, involves partial covalent bonding with moderate interaction strength. Overall, these findings indicate metal-decorated Al12N12 nanocages, particularly Bi- and La-decorated systems, as viable platforms for methimazole administration.
SN - 2516-0230
ER -