Fullerene carbon nanostructures for the delivery of phenelzine derivatives as new drugs to inhibit monoamine oxidase enzyme: Molecular docking interactions and density functional theory calculations

Abstract

In this study, a molecular docking technique was used to investigate the interactions of phenelzine (P) and its derivatives, namely N-Nitrosobenzylmethylamine (P4) and [2-(4-Isopropylphenyl) ethyl] hydrazine (P9), with the enzyme monoamine oxidase. The development of new MAO-A and MAO-B inhibitors was the main goal of this research. Moreover, carbon nanostructures, including C30, C60, and C90 fullerenes, were studied as carriers of P, P4, and P9 using density functional theory (DFT). The larger adsorption energy (Eads) in the water phase for adsorption of P onto the nanostructures than in the gas phase suggested that the water phase leads to a stronger interaction of P with the nanostructures. In contrast, P4 and P9 interacted more strongly with the nanostructures in the gas phase. The values of Eads also showed weak interaction of P, P4, and P9 with the nanostructure, confirming that they can be used as carriers for the molecules. The analysis of density of states (DOS) indicated that C60 can be used as a strong sensor for P. Furthermore, the quantum theory of atoms in molecules confirmed that the interactions are via Van der Waals, which are considered weak interactions. In conclusion, the fullerene nanostructures presented in this study can be used as carriers of phenelzine derivatives as new drugs to inhibit monoamine oxidase.