Original Articles: 2011 Vol: 3 Issue: 4
New two carrier-Taxol as drug delivery system: A computational chemistry study
Abstract
The physicochemical properties of a novel amphiphilic polymer–paclitaxel conjugate monomethoxy-poly(ethylene glycol)-b-poly(lactide) (MPEG-PLA) and a cyclic small peptide c(RADfK)-paclitaxel containing the arginyl-glycyl-aspartic acid (RGD) amino acid sequence have been evaluated using Density Functional Theory (DFT) and Hartree Fock (HF)
calculations. In the both complexes the linking positions are 2'- and 7-OH groups of taxol. Our investigation include: geometrical parameters of paclitaxel complexs, Gibbs free energy of solvation (Gsolvation), binding energy (BE) and Dipole Moment (DM) of prodrugs, beside some other properties such as partition coefficient, polarizibility, hydration energy and etc. Our results indicate that these carrier-paclitaxel complexes mentioned above can be used to improve anti cancer activity and water-solubility of paclitaxel.