Theoretical study of conformation of doxorubicin conjugated glycol chitosan nano aggregates

This article focuses on the computational methods of the drug delivery of doxorubicin contacted Glycol chitosan via H bond. Doxorubicin is one of the most useful anti –tumor drug with wide range of activity agent malignancy such as breast cancer, and so on. This research used to glycol chitosan as the drug carrier. Chitosan is a bio degradable and bio compatible poly saccharide. This poly saccharide can interaction with amino group in doxorubicin by H bond. Hydrogen bonds formed between O-H and N-H groups of doxorubicin and glucosamine (ethylene Glycol). This study geometrical parameter, such as :bond length ,bond angle, calculated ,and energy structures, GC/DOX determined by ab initio HF/6-31g,HF/6-31g*method. The stability increased when the lengths of poly ethylene glycol (PEG)chains in bio polymer(mono-Di-) increased. The bond length of O-H with mono ethylene glycol and di –ethylene glycol by HF method calculated. The interaction between doxorubicin and the glycol chitosan chain is compressed by increasing the ethylene glycol units in PEG chain ethylene glycol.

کلیدواژه ها:

Drug delivery ، Doxorubicin ، Glycol chitosan ، PEG