A study on fullerene as a polymer-assisted antiepileptic drug delivery system: A non-covalent interaction

چکیده مقاله

In this study, a polymer-based carrier was designed to improve the therapeutic performance of antiepileptic drugs. It looked into the impact of non-covalent functionalization of fullerene C60 using polyethylene imine (PEI) and polyethylene glycol (PEG) polymers as surface covering agents. In addition, the interaction of carbamazepine (CBZ) and phenytoin (PHT) drugs with pristine fullerene and polymer-functionalized fullerene was investigated using molecular dynamics (MD) simulation and density functional theory (DFT). The results of Lennard-Jones and electrostatic interactions showed that functionalized fullerene can be a suitable substrate for both CBZ and PHT drugs. It was found that the PEI polymer effectively covered the surface of the fullerene and signifi cantly increased the performance of drug adsorption. The adsorption energies obtained are in the range of − 34 to − 107.8 kJ/mol, which indicates the spontaneous adsorption of drugs on the carrier surfaces. The results of the quantum theory of atoms in molecules show that the interactions of carrier molecules with both drugs are noncovalent. The results generally indicate that fullerene nanospheres functionalized with PEI polymer can be a suitable substrate for delivering both antiepileptic medicines.