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Document Type : Research Paper


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


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.


Main Subjects

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