سال انتشار: ۱۳۹۲
محل انتشار: اولین همایش ملی کاربرد سیستم های هوشمند (محاسبات نرم) در علوم و صنایع
تعداد صفحات: ۹
Nazanin. Akbarian – Department of Chemistry, University of Islamic Azad, Quchan, Iran
Zakiyeh. Bayatm – Department of Chemistry, University of Islamic Azad, Quchan, Iran
Toktam. Dastpak – Department of Chemistry, University of Islamic Azad, Quchan, Iran
Alieye. Fattahi – Department of Chemistry, University of Islamic Azad, Quchan, Iran
Computational chemistry is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. The recent years of computational chemistry have been very application about delivery and release drugs.paclitaxel (PTX) is a well known anti-cancer agent. The cytotoxicity of paclitaxel can be minimized by linking it to an affinity succinate linkage is used to improve the interaction between an anti-cancer agent, paclitaxel and a chitosan biopolymer.This chitosan sheet could be used as drug carrier for controlled release. [1,2] Low molecular weight chitosan conjugated with paclitaxel (LMWC-PTX) was also synthesized by chemical conjugation of LMWC and PTX through a succinate linker, which can be cleaved at physiological conditions. [1,3] In this report, the Molecular Structure, Dipole Moment (DM )and some physicochemical properties,some geometrical parameter ,such as bond length, bond angle and energy structures of paclitaxel , chitosan and paclitaxel conjugated to nanoparticle chitosan were investigated using the Hartree Fock (HF) calculations.The computational method which were used, HF/6-31g**.