A Computational Method for Predicting the Solubility of Doxorubicin-plla- Peg

Doxorubicin is a chemotherapeutic drug used as a cure for cancer. Being an anthracycline antibiotic, it is commonly used in treating a wide varieties of cancers. In this report, the molecular structure, Binding Energy(BE), Dipole Moment (DM), Gibbs free energy of solvation (ΔG(solvation)) and some physicochemical properties of Doxorubicin were conjugated chemically to the terminal end of a di-block copolymer which was composed of poly(L-lactic acid)(PLLA) and methoxy-poly(ethylene glycol) (mPEG) and were investigated using computational methods. In this report, computational calculation carried out on the acid-cleavable linkages, a hydrazone bond(complex A) and a cis-aconityl bond(complex B) were used for the conjugation of doxorubicin to the terminal end of poly(L-lactic acid) in a di-block copolymer of PLLA–PEG. Wherein Complex A and B being large molecules. For large reactive systems, the calculation of energies can be simplified by treating the active part with a high-level quantum mechanical (QM) ab initio or density functional. One such method is the original ‘‘Our-own-N-layer Integrated molecular Orbital, Molecular Mechanics ONIOM’’ approach. We used this approach for optimization of DOX-PLLA-PEG complexes. Our results indicate that these complexes mentioned above can be used to improve anti cancer activity and water-solubility of Doxorubicin.