Is the superparamagnetic iron oxide nanoparticle a suitable carrier for the anticancer drug lenalidomide? A quantum chemical approach

The use of superparamagnetic iron oxide nanoparticles (SION) in targeted drug delivery has become widespread because they can be directed at cancerous tissue by applying an external magnetic field. In this work, we used quantum chemical calculations to investigate whether SIONs are suitable for the anticancer drug lenalidomide (LLM). For this purpose, using a suitable model for SION in aqueous solution, seven possible configurations of drug-carrier interaction were considered (SION/LLM۱-۷). The binding energies of optimized configurations were evaluated at M۰۶-۲X/۶-۳۱G(d,p). The most stable configurations (SION/LLM۶ and SION/LLM۷) occur when the drug is parallel to the nanoparticle ring. In these cases, the most and strongest hydrogen bonds are obtained. Large negative values of binding and solvation energies indicate high drug loading and acceptable solubility. Due to the essential role of hydrogen bonds in this drug delivery system, these bonds were studied in detail by quantum theory of atoms in molecules (QTAIM).