DFT/NBO study of Nanotube and Calixarene with anti-cancer drug

Abstract

Nowadays use of calixarenes and nanotubes are widely spread in the pharmaceutical industry. In this work, interaction of between calix[4]arene and nanotube (6, 6) with Fluorouracil drug are investigated. The DFT calculations have been performed using the Gauss view and Gaussian98 in B3LYP method and 6-31G (d) standard basis set at 298.15K. There are calculated length bond (Å), bond angel (deg), dihedral angel (deg), energy hyperconjucation, and total energy (KJ mol-1), moment dipole (Debye), occupancy between nanotube (6, 6) and calix[4]arene with anticancer drug in B3LYP/6-31G (d) method. These cases and medicines show that complex1 is more stable than complex1. The parameter of E2, gap energy and ∆E° in composite of nanotube- Fluorouracil are higher than calix[4]arene-Fluororacil; therefore, complex1is more stable.