Fullerene (C20) as a Nanocarrier for the Drug delivery of Dacarbazine: DFT Studies

Kasiri, Sara

doi:10.22034/ijnc.2024.712462

Document Type : Research Paper

Author

Sara Kasiri

Department of chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences, Islamic Azad University

https://doi.org/10.22034/ijnc.2024.712462

Abstract

Upon conducting an investigation, the functionality of the smallest fullerene (C₂₀) as a nano-carrier for the dacarbazine anticancer drug was thoroughly examined using density functional theory simulations. The adsorption energies obtained from the simulations indicate that the interaction of dacarbazine with C₂₀ is indeed feasible under experimental conditions. Furthermore, the Natural Bond Orbital (NBO) analysis revealed that no chemical bond is formed between dacarbazine and the nanostructure, indicating that the interaction is purely a result of physisorption. Additionally, the results from the frontier molecular orbital analysis demonstrated a significant decrease in the bandgap of the fullerene by 44.469% to 4.967 eV. This reduction in bandgap suggests that C₂₀ has the potential to serve as an ideal nanocarrier for the delivery of dacarbazine. Moreover, the values obtained for the dipole moment and chemical hardness further support the suitability of C₂₀ as a nano-carrier for the delivery of dacarbazine. In conclusion, the findings from the density functional theory simulations provide compelling evidence for the potential use of C₂₀ as an effective nano-carrier for the delivery of the dacarbazine anticancer drug. These results pave the way for further exploration and development of C₂₀-based nanomaterials for drug delivery applications.

Keywords

Main Subjects

Computational Chemistry

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International Journal of New Chemistry

Fullerene (C20) as a Nanocarrier for the Drug delivery of Dacarbazine: DFT Studies

References

References

Volume 11, Issue 4
March 2024
Pages 414-423

Fullerene (C20) as a Nanocarrier for the Drug delivery of Dacarbazine: DFT Studies

References

References

Volume 11, Issue 4March 2024Pages 414-423

Volume 11, Issue 4
March 2024
Pages 414-423