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

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.