10.1186/2193-8865-3-75

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

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  • Karim Zare1,
  • Nasim Shadmani*2,
  • Elham Pournamdari3,
  1. Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, IR Department of Chemistry, Shahid Beheshti University, Evin, Tehran, IR
  2. Young Researchers and Elites Club, Rasht Branch, Islamic Azad University, Rasht, IR
  3. Department of Chemistry, Islamshahr Branch, Islamic Azad University, Islamshahr, IR
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Published in Issue 03-09-2013

How to Cite

Zare, K., Shadmani, N., & Pournamdari, E. (2013). DFT/NBO study of Nanotube and Calixarene with anti-cancer drug. Journal of Nanostructure in Chemistry, 3(1 (December 2013). https://doi.org/10.1186/2193-8865-3-75
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Abstract

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 E 2 , gap energy and ∆E° 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
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