Theoretical Evaluation of the Interactions between Metal-Phthalocyanines and Various Fullerenes as Delivery Systems

Abstract

The photodynamic therapy (PDT) represents a non-invasive method with good results in the treatment of superficial tumors. PDT is based on a combination of two factors, namely, a non-toxic photosensitizing molecule and a light source; the photosensitizer absorbs a photon of radiation, leading to a series of reactions that cause irreversible damage to the affected tissue. The present paper investigates the photosensitization properties of nine substituted metal-phthalocyanines (the central metals being iron, nickel, and zinc). In addition, the interactions between the aforementioned compounds and four fullerenes are investigated by means of molecular docking studies in order to verify their potential as delivery systems for phthalocyanines. Our results outline that the properties of metal-phthalocyanines are mainly influenced by the type of substituent and to a lesser extent by the nature of the metal. The binding energies of the metal-phthalocyanines towards the fullerenes suggest a slight increased affinity for the fullerene C52 as compared to the three nitrogen- and phosphorus-doped C46N3P3 fullerenes.

Keywords

• metal-phthalocyanine
• fullerenes
• delivery system
• ab initio