ecent research has illustrated that B40 fullerene can function as a sensor for detecting biological molecules, including drugs. This study examined the electron sensitivity of pure and metal-encapsulated (M = Na and K) B40 fullerenes about the anticancer drug flutamide (FLUT) by density functional theory (DFT). The findings revealed that the adsorption energy of FLUT on M@B40 fullerenes is −3.2 KCal/mol, slightly stronger than on the bare B40 fullerene in the gas phase. The dipole moment of the complexes increased significantly in both the gas and water phases. Thermodynamic parameters for the adsorption of FLUT indicated physical adsorption, which is exothermic and spontaneous at room temperature in both gas and water media. The energy gap of fullerenes after the adsorption of FLUT on B40 and Na@B40 decreased by 9 % and 3 %, respectively, resulting in increased electric conductivity and the generation of an electrical signal. Consequently, B40 and Na@B40 have the potential for sensing the FLUT anticancer drug.
