Resveratrol-loaded Nanosheets as Anti-cancer Drug Carriers: An Investigation Based on Density Functional Theory

The rapid development of nanotechnology provides new prospects for solving the existing limitations in biomedicine. Fullerenes, nanotubes of carbon Nanosheets, and Nano cones have aroused widespread attention because of their excellent drug carrier properties. It is a kind of hollow molecule composed entirely of carbon and its shape is spherical, ellipsoidal, cylindrical, or tubular. Proper chemical modification of fullerenes nanotube of carbon Nanosheets, and Nano cones dramatically improves their water solubility and biocompatibility, making these compounds extremely multi-use. In this work, the interactions of the anti-cancer resveratrol with carbon nanosheets (CNSs) were studied based on density functional theory. All calculations were accomplished using the B۳LYP/۶-۳۱۱+G(d, p) exchange-correlation functional. Considering the HOMO and LUMO of all compounds, calculations were made to determine global chemical reactivity descriptors, such as chemical potential, hardness, softness, and other electronic parameters. The assessment of the chemical potential for Resveratrol (-۳.۵۴ eV) and complex of Resveratrol and carbon nanosheet (Res/NS) (-۳.۹۴ eV) and the other electronic parameters, confirm its thermodynamic stability and indicate the potential role of this drug to adsorb on carbon nanosheet.

کلیدواژه ها:

Carbon nanosheet ، Computational chemistry ، Density functional theory ، anti-cancer ، Resveratrol