Original Articles: 2011 Vol: 3 Issue: 4
Theoretical study of some physicochemical properties of paclitaxel esters of malic acid as Prodrugs with Improved Water Solubility
Abstract
The physicochemical properties of paclitaxel esters of malic acid are studied. Novel taxol (paclitaxel) prodrugs of ester-linked series compounds have been evaluated using Hartree Fock (HF) and Density Functional Theory (DFT) calculations. Our investigation include: Some physicochemical properties of malic acid-paclitaxel conjugates, such as Gibbs free energy of solvation (Gsolvation) and Dipole Moment (DM) of prodrugs, beside some properties such as partition coefficient, polarizibility, refractivity, hydration energy and etc. Our results indicate that the malic acid-paclitaxel mentioned above can be used to improve anti cancer activity and water-solubility of paclitaxel.