Interaction of Procarbazine Anticancer Drug on Modified Cellulose as a Nanocarrier in Controlled Release: A DFT Study
Publish place: 7th National Congress in Chemistry and Chemical Engineering with emphasis on Iranian indigenous technologies
Publish Year: 1399
Type: Conference paper
Language: English
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Document National Code:
CBGCONF07_103
Index date: 12 December 2020
Interaction of Procarbazine Anticancer Drug on Modified Cellulose as a Nanocarrier in Controlled Release: A DFT Study abstract
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.
Interaction of Procarbazine Anticancer Drug on Modified Cellulose as a Nanocarrier in Controlled Release: A DFT Study Keywords:
Interaction of Procarbazine Anticancer Drug on Modified Cellulose as a Nanocarrier in Controlled Release: A DFT Study authors
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