Fullerene-Based Drug Delivery Systems and Theoretical Studies

Fullerenes, closed‐cage carbon allotropes typified by C60, have attracted considerable attention as versatile platforms for drug delivery owing to their unique spherical geometry, tunable surface chemistry and capacity for guest encapsulation. Despite their hydrophobic core, strategic functionalisation with polar groups, heteroatom doping or conjugation to dendritic scaffolds has enhanced aqueous dispersibility and enabled precise modulation of drug–carrier interactions. Theoretical approaches, notably density functional theory (DFT), quantum theory of atoms in molecules (QTAIM) and molecular dynamics (MD), have been instrumental in elucidating adsorption energies, charge transfer pathways and solvation free energies. These insights inform the rational design of fullerene derivatives capable of controlled release, targeted delivery and stimuli-responsive behaviour. Research to date has spanned antimicrobial and anticancer agents through to antiviral compounds, highlighting the global significance of fullerene carriers in addressing unmet therapeutic challenges.

Research from Nature Portfolio

Recent studies have shown that substitutional doping of C60 with heteroatoms such as aluminium, silicon and gallium can transform fullerenes into sensitive adsorbents for pharmaceuticals in aqueous media. Theoretical simulations reveal that certain doped cages promote chemisorption of target molecules, while others rely on physisorption, enabling dual roles in sensing and uptake. Complementary investigations into nitric oxide‐functionalised C60 complexes have demonstrated a significant increase in dipole moment and red-shifted absorption spectra upon complex formation. Time-dependent DFT analyses and Marcus theory calculations elucidate the photo-induced electron transfer pathways, underscoring the potential of these complexes in biomedical photo-theranostics.

Fullerene-Based Drug Delivery Systems and Theoretical Studies publication trend

The graph below shows the total number of articles in fullerene-based drug delivery systems and theoretical studies across all publications each year (not limited to Nature Index journals).

Technical terms

Fullerene: A spherical molecular form of carbon, composed of sp2-hybridised atoms, forming closed cages such as C60.

Heterofullerene: A fullerene molecule in which one or more carbon atoms are replaced by heteroatoms (e.g. B, Si, Al) to alter electronic properties.

Density Functional Theory (DFT): A quantum mechanical modelling method used to investigate the electronic structure of molecules and materials.

Adsorption Energy: The energy change associated with the attachment of a drug molecule to a carrier surface, indicating binding strength.

Solvation Free Energy: The energy change when a solute is transferred from gas phase into a solvent, reflecting solubility and stability in media.

Dipole Moment: A measure of the separation of positive and negative charges within a molecule, influencing interactions with solvents and biomolecules.

References

1. DFT/QTAIM analysis of favipiravir adsorption on pristine and silicon doped C20 fullerenes. Main Group Metal Chemistry (2019).
2. Heterofullerene MC59 (M = B, Si, Al) as Potential Carriers for Hydroxyurea Drug Delivery. Nanomaterials (2021).
3. Fullerene Derivatives for Drug Delivery against COVID-19: A Molecular Dynamics Investigation of Dendro[60]fullerene as Nanocarrier of Molnupiravir. Nanomaterials (2022).
4. Molecular modelling of fullerene C60 functionalized by nitric oxide for use in biological environment. Scientific Reports (2024).