Magnesium oxide nanotube as novel strategies to enhance the anticancer activity of 5-Fluorouracil

Abstract

We evaluated the adsorption process and anti-cancer activity of functionalized magnesium oxide nanotube (MgONT) adsorbed with 5-Fluorouracil (5-FU) in vacuum and solution (water and toluene) phases via density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. 5-FU is chemisorbed preferentially by oxygen and hydrogen atoms to Mg and O atoms at the end tube (state III) with adsorption energies of approximately −2.01 eV (vacuum), −1.72 eV (water), and −1.84 eV (toluene) by the Perdew-Burke-Ernzerhof (PBE) functional and 6-311+G** standard basis set. TDDFT methods illustrated that the maximum optical absorption by the CAM-B3LYP method is in the UV region with an energy of 4.57 eV and a maximum absorption at 271.36 nm. Analysis of molecular docking illustrated that the interaction of 5-FU, as antineoplastic agent, with Mg and O atoms of the nanotube via its O- and H-atoms can enhanced inhibitory effects against Human Epidermal growth factor Receptor 2 (HER2) and Epidermal growth factor receptor (EGFR). The results illustrated that 5-FU/MgO complex could be useful for the development of novel anti-cancer agents to treat breast cancer patients.