Complexation of calixarenes derivation &anticancer drug as drug delivery

Nowadays use of calixarenes is widely spread in the word of drug field. In this work interaction between calix[n]arene derivations and drug are investigated. The DFT Calculations have been performed using the Gauss view and Gaussian 09 by B3LYP method and 6-31G (d) standard basis set. Then complex between Calix[n]arenes derivations with Fluorouracil are formed, optimized ΔG˚ , log K and ΔH˚ by B3LYP/6-31G (d) method. HOMO/LUMO energy gap in composite of calix[6]arene- Fluorouracil is upper than complexes.

کلیدواژه ها:

Drug Deliverey ، DFT ، Fluorouracil ، Calix[n]arene ، Thermodynamic Functional