Title of article
DFT/NBO study of Nanotube and Calixarene with anti-cancer drug
Author/Authors
Zare, Karim Department of Chemistry - Science and Research Branch - Islamic Azad University, Tehran , Shadmani, Nasim Islamic Azad University, Rasht , Pournamdari, Elham Department of Chemistry - Islamshahr Branch - Islamic Azad University, Islamshahr
Pages
6
From page
1
To page
6
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 ΔE° in composite of nanotube- Fluorouracil are
higher than calix[4]arene-Fluororacil; therefore, complex1is more stable.
Keywords
Drug delivery , Nanotube , DFT , Fluorouracil , Calix[n]arene , NBO , Capacity heat , Formation energy
Journal title
Astroparticle Physics
Serial Year
2013
Record number
2436022
Link To Document