Theoretical Study on the Estereoelectronic Interactions of Procarbazine Anticancer Drug with Modified Cellulose Surface by NBO Analysis

In this study the impacts of the estereoelectronic effect associated with donor-acceptor electron delocalizations on the structural and electronic properties and reactivity of modified cellulose as nano adsorbents in interaction with procarbazine anticancer drug was studied based on the Density Functional Theory (DFT) calculations. Delocalization of charge density between the bonding or lone pair and antibonding orbitals and dipole-dipole interactions calculated by NBO (natural bond orbital) analysis. These methods are used as a tool to determine structural characterization modified cellulose nanocarriers during the adsorption reactions with procarbazine anticancer drug in the gas phase. The total electronic energy, dipole moments, orbital energies, orbital occupancy, donor-acceptor molecular orbital energies, structural parameters, charge density, molecular orbital energy bond gaps, Mullikan atomic charges in the adsorption reaction were calculated.