Adsorption of melphalan anticancer drug on the surface of fullerene (C24): a comprehensive DFT study

Objective (s): The present study aimed to assess the adsorption of fullerene C24 with Melphalan anticancer agent in a solvent phase (water) at the B3LYP/6-31G (d) theoretical level.Materials and Methods: Initially, the structures of Melphalan and fullerene complexes were optimized in four configurations. Afterwards, IR calculations and molecular orbital analysis were performed. In addition, some important parameters were assessed, including the adsorption energy, Gibbs free energy changes (ΔGad), enthalpy (ΔHad) variations, thermodynamic equilibrium constant, specific heat capacity, chemical hardness, energy gap, and electrophilicity. Results: According to the results, Gibbs free energy changes (ΔGad), enthalpy (ΔHad) variations, III-Isomer, and IV-Isomer were negatives at various temperatures, while for I-Isomer and II-Isomer were positives throughout the temperature range of 298.15-310.15 K.Conclusion: Since according to the obtained results for adsorption of Melphalan on the C24 in , III-Isomer, and IV-Isomer were spontaneous at various temperatures, while I-Isomer and II-Isomer were not spontaneous throughout the temperature range of 298.15-310.15 K.Conclusion: Since the adsorption of Melphalan with fullerene C24 is spontaneous. Moreover, the effects of temperature on thermodynamic parameters were investigated, and the calculated specific heat capacity values indicated that C24 could be utilized as a sensing material in the construction of thermal biosensors for Melphalan determination.