The modeling studies of binding 5-Fluorouracil drug with calix[6]arene nano-cavity

The DFT calculations have been performed using the Gauss view and Gaussian03 in B3LYP method and 6-31G (d) standard basis set at 298.15K and 1 atm. There are calculated length bond (Å), bond angel (°),energy hyperconjugation, moment dipole (Debye), E gap ,between calix[6]arene and 5- Fluorouracil at B3LYP/6-31G (d) method.These cases are show that 5-Fu-calix[6]arene at site A more stable than site B. The parameter of, and E°, G°, H°, and S°total, in compounds of 5-Fu-calix[6]arene at site A are negative than 5-Fu-calix[6]arene at site B; therefore, A is morestable.

کلیدواژه ها:

NBO ، DFT ، nanocalix[6]arene ، nano cavity ، 5- Fluorouracil