Development and evaluation of Anastrozole-loaded on Poly (2-ethyl-2-oxazoline) micellar nanoparticles: Theoretical study

The investigation of adsorption behavior of Anastrozole on Poly (2-ethyl-2-oxazoline) surfaces can provide valuable information about its reactivity, electronic and structural properties of Poly (2-ethyl-2-oxazoline) in interaction with Anastrozole.The impacts of the estereoelectronic effect associated with donor-acceptor electron delocalization and dipole-dipole interactions on the structural and electronic properties and reactivity of Poly (2-ethyl-2-oxazoline) in interaction with Anastrozole was studied based on the Density Functional Theory (DFT) calculations by using the B3LYP/(6-31G*) level of theory in gas phase and water solution. In order to investigation of conductivity and electronic properties of Poly(2-ethyl-2-oxazoline) in the reaction with Anastrozole, the total electronic energy, dipole moment, orbital energies, charge density, density of state (DOS), LUMO-HOMO energy bond gaps, Adsorption energies (EAd), the global index includes hardness (η), electronegativity (χ), electrophilicity index (w), chemical softness (S) and electronic chemical potential (μ) were calculated. Thermodynamic functional analysis indicates that the relative energies (ΔE), free Gibb’s energies (ΔG) and enthalpies (ΔH) are negative for (Anastrozole – Poly (2-ethyl-2-oxazoline)) system but the calculated entropies (ΔS) are Positive, suggesting thermodynamic favorability for estereoelectronic interaction and loading of Anastrozole on polymer and these results confirm the structural stability of the Anastrozole – Poly (2-ethyl-2-oxazoline) in both gas and solvent phases. Delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by NBO (natural bond orbital) analysis.

Development and evaluation of Anastrozole-loaded on Poly (2-ethyl-2-oxazoline) micellar nanoparticles: Theoretical study Keywords:

anastrozole , Adsorption energy , Poly (2-ethyl-2-oxazoline) , Density functional theory (DFT) , Thermodynamic functions