سال انتشار: ۱۳۹۲
محل انتشار: اولین همایش ملی کاربرد سیستم های هوشمند (محاسبات نرم) در علوم و صنایع
تعداد صفحات: ۹
نویسنده(ها):
A. Fattahi – Department of Chemistry Quechan Branch
Z. Bayat – Department of Chemistry Quechan Branch
T. Dastpak – Department of Chemistry Quechan Branch
N. akbarian – Department of Chemistry Quechan Branch

چکیده:

In recent years, computers and Computational methods, have found a special place in all the various sciences. The Computational methods with high speed, high accuracy, and in most cases, are in good agreement with the experimental data, which have been regarded highly in targeted drug delivery ,Therefore this study investigated drug delivery mechanism of doxorubicin contacted Glycol chitosan via H bond by ab initio and DFT methods. Doxorubicin is one of the most useful anti tumor drug with wide range of activity agent malignancy such as breast cancer, and so on. Consequently, to decrease the toxicity of Doxorubicin to normal tissues, the improvement of a drug delivery system is interest Chitosan is a biodegradable and bio compatible polysaccharide . In this study ,total energy, binding energy ,physic o chemical properties , geometrical parameters ,such as bond length ,bond angle, are calculated ,by HF/6-31g**and B3LYP/6-31g**for GC/DOX complex, with mono poly ethylene glycol(PEG) chain.