Related Experiment Video
Updated: May 11, 2026

Encapsulation of Cancer Therapeutic Agent Dacarbazine Using Nanostructured Lipid Carrier
Published on: April 26, 2016
Smart drug delivery: a DFT study of C24 fullerene and doped analogs for pyrazinamide
Azam Moumivand1, Fereshteh Naderi1, Omid Moradi1
1Department of Chemistry, Shahr-e-Qods Branch, Islamic Azad University Tehran Iran fnaderi1@gmail.com Neginmmm64@gmail.com moradi.omid@gmail.com https://scholar.google.com/citations?user=pdCrLOYAAAAJ&hl=en.
Abstract:
The potential applicability of the C24 nanocage and its boron nitride-doped analogs (C18B3N3 and C12B6N6) as pyrazinamide (PA) carriers was investigated using density functional theory. Geometry optimization and energy calculations were performed using the B3LYP functional and 6-31G(d) basis set. Besides, dispersion-corrected interaction energies were calculated at CAM (Coulomb attenuated method)-B3LYP/6-31G(d,p) and M06-2X/6-31G(d,p) levels of theory. The adsorption energy (E ads), enthalpy (ΔH), and Gibbs free energy (ΔG) values for C24-PA, C18B3N3-PA, and C12B6N6-PA structures were calculated. The molecular descriptors such as electrophilicity (ω), chemical potential (μ), chemical hardness (η) and chemical softness (S) of compounds were investigated. Natural bond orbital (NBO) analysis confirms the charge transfer from the drug molecule to nanocarriers upon adsorption. Based on the quantum theory of atoms in molecules (QTAIM), the nature of interactions in the complexes was determined. These findings suggest that C24 and its doped analogs are promising candidates for smart drug delivery systems and PA sensing applications, offering significant potential for advancements in targeted tuberculosis treatment.
Related Concept Videos
Drug Delivery: Overview
Enteral delivery involves administering drugs directly through swallowing, sublingual placement, or buccal application. Orally administered drugs predominantly navigate the gastrointestinal...
Bioavailability Study Design: Single Versus Multiple Dose Studies
Modified-Release Drug Delivery Systems: Stimuli-Activated
Site-Targeted Drug Delivery Systems: Polymeric Carriers
Oral Drug Delivery Systems: Introduction
Oral Drug Delivery Systems: Continuous-Release Systems

