Interaction of Procarbazine Anticancer Drug on Modified Cellulose as a Nanocarrier in Controlled Release: A DFT Study

سال انتشار: 1399
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 244

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تاریخ نمایه سازی: 22 آذر 1399

چکیده مقاله:

Considering possible adsorption configurations of the procarbazine on the polyethylene glycol (PEG) graftedcellulose nano-crystal (CNC), PEGylated CNC, an extensive isomer search are performed at the M06-2X /6-31++G(d,p) level of theory. Based on our results, the adsorption of the procarbazine on the PEGylated CNC surfaceare exothermic with the formation of three inter-residue hydrogen bondings. The solvent decrease adsorption energy(by about 23%) of procarbazine on the PEGylated CNC compared to the gas phase.


Sara Heidarian

Department of chemistry,Zagros Institue of Higher Education, Kermanshah, Iran

Fatemeh Azarakhshi

Department of Chemistry, Varamin-Pishva Branch, Islamic Azad University, Varamin, Iran

Maryam Anafcheh

Department of Chemistry, Alzahra University, Vanak ۱۹۸۳۵-۳۸۹, Tehran, Iran