Loading of metformin on C24 fullerene decorated with alkaline earth metals: Molecular computational assessment for drug delivery

Abstract

The discovery of new drug carriers is one of the interesting topics in biological sciences, which in recent years have been combined with theoretical chemistry to accelerate this process by using materials around nanometers in size. We used a novel approach based on molecular thermodynamics for analysis of nanomaterials with advanced structures for drug delivery applications. Fullerene and its derivatives have been evaluated in many studies as various drug agents and obtainable results have been achieved. Here, by trapping Mg and Ca atoms in the C24 cage, the electronic properties are improved to better interact with the metformin molecule. The adsorption energies were estimated using the developed quantum modeling approach. Adsorption energies are -4.98 eV, -5.91 and -6.07 eV for pure C24, Mg@C24, and Ca@C24, respectively. MEP and DOS plots indicated that reduction of the HOMO-LUMO gaps in the considered clusters creates a stronger connection between the MF molecule and the nanocage, and the electron localization function identified that the interaction kind is covalent.