Fullerene (C24) as a Nanocarrier for Procarbazine Anticancer Drug: A Density Functional Theory Investigation

Procarbazine is an anticancer medicine with serious side effects in this respect the capability of fullerene C24 as a nanocarrier for this drug was scrutinized computationally. For this purpose, all of the studied structures were optimized geometrically, then IR and FMO calculations were performed on them in the temperature range of 278.15-308.15 K at 3˚ intervals. The obtained negative values of Gibbs free energy variations(ΔGad), adsorption enthalpy alterations (ΔHad), and great values of the thermodynamic equilibrium constant (Kth) prove that the interaction of the fullerene with procarbazine is exothermic, spontaneous, one-side, and experimentally feasible. The impact of temperature on the thermodynamic parameters of the reaction was also inspected and the results indicate that 278.15 K is the optimum temperature for the synthesis of all of the derived products from the interaction of procarbazine and the studied nanostructure. Some important structural parameters such as band gap, chemical hardness, chemical potential, electrophilicity, and maximum transferred charge capacity were also discussed in detail.